Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_carbontetrachloride.com Output=isavuconazole_2113413_B3LYP_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-43231.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= 43233. 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 28-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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 2 forward-backward iterations EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.00597 SCF Done: E(RB3LYP) = -1754.73772190 A.U. after 19 cycles NFock= 19 Conv=0.99D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95505 -24.71136 -24.71102 -19.19757 -14.42837 Alpha occ. eigenvalues -- -14.37055 -14.36150 -14.34755 -14.32907 -10.30469 Alpha occ. eigenvalues -- -10.29152 -10.28150 -10.27581 -10.27045 -10.26462 Alpha occ. eigenvalues -- -10.25699 -10.25599 -10.25074 -10.24979 -10.24190 Alpha occ. eigenvalues -- -10.23827 -10.23528 -10.23255 -10.22892 -10.22723 Alpha occ. eigenvalues -- -10.22559 -10.21925 -10.20950 -10.20479 -10.19033 Alpha occ. eigenvalues -- -8.01511 -5.97882 -5.97522 -5.97275 -1.22268 Alpha occ. eigenvalues -- -1.21734 -1.08311 -1.07227 -0.99933 -0.91880 Alpha occ. eigenvalues -- -0.91123 -0.89106 -0.87584 -0.85110 -0.83737 Alpha occ. eigenvalues -- -0.83659 -0.81046 -0.77998 -0.77766 -0.75432 Alpha occ. eigenvalues -- -0.74692 -0.72328 -0.67582 -0.66596 -0.64014 Alpha occ. eigenvalues -- -0.63437 -0.62094 -0.61519 -0.60646 -0.59648 Alpha occ. eigenvalues -- -0.58195 -0.57405 -0.55462 -0.54811 -0.53912 Alpha occ. eigenvalues -- -0.52988 -0.52027 -0.50885 -0.50336 -0.49579 Alpha occ. eigenvalues -- -0.48383 -0.47323 -0.46843 -0.46552 -0.46053 Alpha occ. eigenvalues -- -0.45367 -0.45114 -0.44798 -0.43977 -0.43711 Alpha occ. eigenvalues -- -0.43215 -0.42978 -0.42384 -0.41900 -0.41363 Alpha occ. eigenvalues -- -0.41140 -0.39305 -0.39134 -0.37969 -0.37874 Alpha occ. eigenvalues -- -0.37154 -0.36890 -0.36531 -0.35328 -0.34186 Alpha occ. eigenvalues -- -0.33294 -0.32756 -0.32498 -0.31762 -0.30958 Alpha occ. eigenvalues -- -0.29353 -0.28454 -0.28186 -0.27109 -0.26413 Alpha occ. eigenvalues -- -0.26057 -0.24094 -0.19201 Alpha virt. eigenvalues -- -0.16033 -0.08019 -0.03367 -0.02403 -0.00770 Alpha virt. eigenvalues -- -0.00520 0.00172 0.00408 0.02481 0.02849 Alpha virt. eigenvalues -- 0.04672 0.05232 0.06836 0.08989 0.09292 Alpha virt. eigenvalues -- 0.09585 0.10356 0.11454 0.12616 0.12969 Alpha virt. eigenvalues -- 0.13413 0.14000 0.14306 0.15186 0.15751 Alpha virt. eigenvalues -- 0.16225 0.16433 0.16466 0.17405 0.17752 Alpha virt. eigenvalues -- 0.18779 0.19201 0.19540 0.20510 0.21171 Alpha virt. eigenvalues -- 0.22495 0.22605 0.23909 0.24313 0.25402 Alpha virt. eigenvalues -- 0.26160 0.27515 0.28247 0.28817 0.30241 Alpha virt. eigenvalues -- 0.30934 0.31667 0.32824 0.33234 0.33950 Alpha virt. eigenvalues -- 0.34998 0.35825 0.37490 0.38881 0.39303 Alpha virt. eigenvalues -- 0.39981 0.41869 0.42963 0.43516 0.45649 Alpha virt. eigenvalues -- 0.46446 0.47004 0.47981 0.48180 0.48675 Alpha virt. eigenvalues -- 0.49063 0.49989 0.50747 0.51873 0.52260 Alpha virt. eigenvalues -- 0.52558 0.52808 0.52952 0.53499 0.54050 Alpha virt. eigenvalues -- 0.54581 0.54720 0.55702 0.56047 0.56217 Alpha virt. eigenvalues -- 0.56950 0.57531 0.57850 0.58423 0.58565 Alpha virt. eigenvalues -- 0.58812 0.59727 0.60521 0.60818 0.60838 Alpha virt. eigenvalues -- 0.62374 0.62693 0.63505 0.63935 0.64696 Alpha virt. eigenvalues -- 0.64892 0.65206 0.65277 0.65629 0.66490 Alpha virt. eigenvalues -- 0.68737 0.68839 0.69264 0.70113 0.70731 Alpha virt. eigenvalues -- 0.71019 0.71369 0.72381 0.73446 0.74333 Alpha virt. eigenvalues -- 0.74760 0.75568 0.75807 0.76216 0.76828 Alpha virt. eigenvalues -- 0.77427 0.77550 0.78093 0.78788 0.79271 Alpha virt. eigenvalues -- 0.80309 0.80934 0.81397 0.81563 0.82021 Alpha virt. eigenvalues -- 0.82751 0.83038 0.84022 0.84218 0.85013 Alpha virt. eigenvalues -- 0.85394 0.86190 0.86364 0.87055 0.87292 Alpha virt. eigenvalues -- 0.88282 0.88513 0.89005 0.89729 0.90950 Alpha virt. eigenvalues -- 0.91299 0.92538 0.92867 0.93494 0.94341 Alpha virt. eigenvalues -- 0.95434 0.96252 0.97330 0.97831 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-0.000081 -0.000000 0.005017 2 F 0.000000 -0.000000 -0.000000 -0.000839 -0.000223 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000009 0.018833 4 O 0.000000 0.000000 0.004567 0.008749 -0.000000 0.002905 5 H 0.000000 0.000000 -0.000165 0.000967 -0.000000 -0.000038 6 N 0.000000 -0.043448 -0.032484 0.000006 0.000000 -0.000000 7 N 0.000000 -0.050151 0.003597 -0.000043 -0.000000 -0.000006 8 N 0.000000 0.005707 -0.044585 0.000136 -0.000000 0.000021 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000238 10 N 0.886343 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398511 0.005467 -0.000007 0.000000 -0.000000 12 C 0.000000 0.006065 0.385883 0.000648 -0.000000 -0.000005 13 C 0.000000 -0.000147 0.001797 -0.000657 0.000000 -0.001065 14 C 0.000000 0.000002 -0.000210 -0.010483 0.000010 -0.027337 15 C -0.000000 0.000003 0.000098 -0.046878 0.000520 -0.009374 16 C 0.000000 0.000004 0.000040 0.351185 0.005712 -0.000241 17 C 0.000000 0.000001 0.000000 -0.020178 -0.042368 0.000011 18 C -0.000000 0.000000 0.000000 0.006755 0.359019 -0.000017 19 C -0.000000 0.000000 0.000000 -0.000004 -0.033937 0.000163 20 C 0.000000 -0.000000 -0.000004 0.004156 0.003066 0.000465 21 C -0.000000 -0.000000 0.000032 0.000565 0.000002 0.344177 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.028030 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000041 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000430 25 C 0.001130 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005300 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041688 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.215871 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041761 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004829 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.732096 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.557605 -0.000144 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000144 0.529792 0.000069 0.000000 -0.000001 34 H -0.000000 0.000000 0.000069 0.591162 -0.000147 -0.000029 35 H 0.000000 0.000000 0.000000 -0.000147 0.588034 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000029 0.000000 0.522616 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000228 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006475 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006681 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000196 -0.000000 -0.000000 0.000000 -0.000000 0.000092 42 H 0.000000 -0.000022 -0.000105 -0.000002 -0.000000 0.000714 43 H 0.000000 0.000006 0.001306 -0.000009 -0.000000 0.000072 37 38 39 40 41 42 1 S -0.028847 0.000008 -0.000000 -0.000000 0.000115 -0.000023 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 0.013105 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002961 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000221 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000175 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.005029 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027181 9 N 0.004546 -0.000011 0.000001 -0.000003 0.017527 0.000004 10 N 0.000000 -0.000001 0.000581 0.000544 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000074 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004191 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364137 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027931 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006866 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000091 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001528 21 C -0.000091 0.000000 0.000000 -0.000000 -0.000045 -0.000526 22 C 0.002272 -0.000003 -0.000000 0.000000 -0.000345 0.000066 23 C 0.353084 0.005012 0.000006 0.000001 0.000593 0.000000 24 C -0.005754 -0.012608 -0.000181 -0.000178 -0.013000 -0.000000 25 C -0.006210 -0.036446 0.003005 0.003153 -0.039555 -0.000000 26 C 0.002670 0.364359 -0.031517 0.000588 0.005082 0.000000 27 C 0.000095 -0.034668 0.372751 0.004544 0.000502 -0.000000 28 C 0.000000 0.003698 -0.039823 -0.041082 0.003736 0.000000 29 C 0.000003 0.000562 0.004474 0.373884 -0.036903 0.000000 30 C -0.000237 0.005246 0.000629 -0.031241 0.371097 0.000000 31 C 0.000000 -0.000228 -0.006475 -0.006681 -0.000196 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000105 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000092 0.000714 37 H 0.502989 0.002442 -0.000002 0.000000 -0.000011 0.000000 38 H 0.002442 0.597902 -0.005194 0.000016 -0.000148 0.000000 39 H -0.000002 -0.005194 0.571734 -0.000150 0.000015 0.000000 40 H 0.000000 0.000016 -0.000150 0.570171 -0.004905 0.000000 41 H -0.000011 -0.000148 0.000015 -0.004905 0.562822 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.528136 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.021050 43 1 S 0.001138 2 F -0.000000 3 F 0.000128 4 O -0.001600 5 H -0.000300 6 N 0.000110 7 N 0.002709 8 N -0.036662 9 N -0.000030 10 N 0.000000 11 C -0.000228 12 C -0.000875 13 C 0.375795 14 C -0.039559 15 C 0.005752 16 C 0.000014 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000016 21 C -0.002182 22 C 0.001282 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 0.001306 34 H -0.000009 35 H -0.000000 36 H 0.000072 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.021050 43 H 0.563111 Mulliken charges: 1 1 S 0.328423 2 F -0.295845 3 F -0.305059 4 O -0.563605 5 H 0.332790 6 N -0.479676 7 N -0.281516 8 N -0.272122 9 N -0.491890 10 N -0.499387 11 C 0.216555 12 C 0.289012 13 C -0.024825 14 C 0.186681 15 C 0.023218 16 C -0.197452 17 C 0.351693 18 C -0.171287 19 C -0.132561 20 C 0.305084 21 C -0.083009 22 C 0.087049 23 C -0.319272 24 C 0.290411 25 C 0.095289 26 C -0.129237 27 C -0.089988 28 C 0.105260 29 C -0.084495 30 C -0.111728 31 C 0.251461 32 H 0.126007 33 H 0.145011 34 H 0.114981 35 H 0.120321 36 H 0.170363 37 H 0.173052 38 H 0.110061 39 H 0.130146 40 H 0.131339 41 H 0.133526 42 H 0.164155 43 H 0.151063 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328423 2 F -0.295845 3 F -0.305059 4 O -0.230815 6 N -0.479676 7 N -0.281516 8 N -0.272122 9 N -0.491890 10 N -0.499387 11 C 0.342563 12 C 0.434023 13 C 0.290393 14 C 0.186681 15 C 0.023218 16 C -0.082471 17 C 0.351693 18 C -0.050966 19 C -0.132561 20 C 0.305084 21 C 0.087355 22 C 0.087049 23 C -0.146221 24 C 0.290411 25 C 0.095289 26 C -0.019175 27 C 0.040158 28 C 0.105260 29 C 0.046844 30 C 0.021798 31 C 0.251461 Electronic spatial extent (au): = 102086.6940 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2423 Y= -6.6293 Z= 3.4928 Tot= 7.4970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.6726 YY= -274.0422 ZZ= -208.2622 XY= -8.6610 XZ= 28.7907 YZ= -41.6471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.6531 YY= -51.7165 ZZ= 14.0635 XY= -8.6610 XZ= 28.7907 YZ= -41.6471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.0220 YYY= -5148.0179 ZZZ= -5320.1006 XYY= -503.1340 XXY= -1399.1815 XXZ= -1177.6814 XZZ= -27.6169 YZZ= -2371.8466 YYZ= -1972.5342 XYZ= 150.5314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7894.8251 YYYY= -75327.9447 ZZZZ= -110553.4375 XXXY= -8365.6106 XXXZ= -5535.7628 YYYX= -9785.0741 YYYZ= -36634.4455 ZZZX= -1859.5284 ZZZY= -51496.9807 XXYY= -12337.1032 XXZZ= -12668.3719 YYZZ= -35379.0179 XXYZ= -9134.4259 YYXZ= -1135.8544 ZZXY= -499.3336 N-N= 2.786758113427D+03 E-N=-9.679706490494D+03 KE= 1.741322350342D+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 -0.000695588 0.000970830 0.002131302 2 9 -0.000864194 -0.001254084 -0.001354817 3 9 0.001462016 0.001140224 0.001317087 4 8 -0.003010444 0.000910204 -0.000183906 5 1 0.003029878 -0.000133423 -0.000083787 6 7 0.000201358 0.000799781 -0.001150172 7 7 -0.000006533 -0.001187753 0.000068534 8 7 -0.000114568 -0.001091714 -0.001155851 9 7 -0.000162111 0.000242452 0.000822383 10 7 -0.000101343 0.000155151 0.000377216 11 6 0.000602218 0.000997689 -0.002185879 12 6 -0.000849186 0.000046428 0.003172510 13 6 0.000534334 0.000391595 0.002148499 14 6 -0.000656479 -0.002434876 -0.000465377 15 6 0.000822844 0.000376992 0.000930089 16 6 0.000288406 -0.000847472 -0.000790014 17 6 0.000756137 0.001692856 0.001679919 18 6 -0.000661184 -0.002344642 -0.000164592 19 6 0.001212297 0.005294948 0.000928887 20 6 -0.002909679 -0.003740674 -0.002846070 21 6 0.000121343 0.000263958 0.000674557 22 6 0.000222025 -0.001377672 -0.001053884 23 6 0.000739576 -0.001629112 -0.001985601 24 6 0.000006757 0.001890864 -0.000364064 25 6 -0.000183974 0.000238136 0.000446741 26 6 0.000161769 -0.001146134 -0.000153124 27 6 -0.000157505 -0.000570968 0.000870694 28 6 0.000222376 -0.000391025 -0.000778130 29 6 -0.000128937 0.001319445 0.000088641 30 6 0.000013224 0.000270120 -0.000123270 31 6 0.000176076 -0.000219531 -0.000675952 32 1 -0.000036984 -0.000033723 0.000182259 33 1 0.000062545 0.000535361 0.000064499 34 1 -0.000183292 0.000339511 0.000512274 35 1 0.000234628 -0.000099890 -0.000026819 36 1 0.000182917 -0.000052652 -0.000093779 37 1 0.000153605 0.000189942 -0.000376840 38 1 -0.000148622 0.000607494 0.000262304 39 1 0.000120653 0.000091211 -0.000542415 40 1 0.000112219 -0.000400355 -0.000299536 41 1 -0.000153868 0.000013423 0.000536091 42 1 -0.000093520 -0.000362816 0.000172433 43 1 -0.000321189 0.000539900 -0.000533038 ------------------------------------------------------------------- Cartesian Forces: Max 0.005294948 RMS 0.001147295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003307091 RMS 0.000611240 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 -- En-DIIS/RFO-DIIS 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=-3.29525473D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02445116 RMS(Int)= 0.00025982 Iteration 2 RMS(Cart)= 0.00040564 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00085 0.00000 -0.00323 -0.00323 3.39143 R2 3.23247 -0.00225 0.00000 -0.00656 -0.00656 3.22591 R3 2.54876 0.00201 0.00000 0.00363 0.00363 2.55239 R4 2.58643 0.00227 0.00000 0.00444 0.00444 2.59087 R5 1.83702 -0.00296 0.00000 -0.00558 -0.00558 1.83144 R6 2.69158 -0.00075 0.00000 -0.00179 -0.00179 2.68979 R7 2.57972 0.00013 0.00000 0.00050 0.00050 2.58022 R8 2.49462 0.00234 0.00000 0.00386 0.00386 2.49848 R9 2.57790 0.00048 0.00000 0.00071 0.00071 2.57861 R10 2.50041 0.00028 0.00000 0.00051 0.00051 2.50091 R11 2.56245 -0.00169 0.00000 -0.00331 -0.00331 2.55914 R12 2.73351 0.00089 0.00000 0.00229 0.00229 2.73580 R13 2.53464 0.00057 0.00000 0.00104 0.00104 2.53568 R14 2.55185 -0.00081 0.00000 -0.00142 -0.00142 2.55043 R15 2.19851 0.00042 0.00000 0.00033 0.00033 2.19884 R16 2.04391 -0.00018 0.00000 -0.00051 -0.00051 2.04340 R17 2.04180 -0.00043 0.00000 -0.00119 -0.00119 2.04061 R18 2.94313 -0.00009 0.00000 -0.00034 -0.00034 2.94279 R19 2.05653 -0.00035 0.00000 -0.00100 -0.00100 2.05553 R20 2.06773 -0.00081 0.00000 -0.00237 -0.00237 2.06536 R21 2.98072 0.00007 0.00000 0.00026 0.00026 2.98097 R22 2.80193 -0.00017 0.00000 -0.00050 -0.00050 2.80142 R23 2.64879 -0.00048 0.00000 -0.00116 -0.00117 2.64762 R24 2.64386 0.00009 0.00000 0.00022 0.00022 2.64407 R25 2.62879 -0.00022 0.00000 -0.00059 -0.00059 2.62820 R26 2.04673 -0.00036 0.00000 -0.00102 -0.00102 2.04571 R27 2.64931 0.00019 0.00000 0.00039 0.00040 2.64971 R28 2.59689 0.00201 0.00000 0.00411 0.00411 2.60100 R29 2.05678 -0.00018 0.00000 -0.00053 -0.00053 2.05626 R30 2.57961 0.00072 0.00000 0.00151 0.00151 2.58112 R31 2.62325 -0.00085 0.00000 -0.00178 -0.00178 2.62147 R32 2.04842 -0.00006 0.00000 -0.00018 -0.00018 2.04824 R33 2.64031 0.00134 0.00000 0.00290 0.00290 2.64321 R34 2.04286 -0.00039 0.00000 -0.00108 -0.00108 2.04178 R35 2.78982 0.00002 0.00000 0.00005 0.00005 2.78987 R36 2.65508 0.00022 0.00000 0.00049 0.00049 2.65557 R37 2.65602 0.00036 0.00000 0.00081 0.00081 2.65683 R38 2.62435 -0.00038 0.00000 -0.00080 -0.00080 2.62355 R39 2.05121 -0.00065 0.00000 -0.00183 -0.00183 2.04938 R40 2.65513 0.00023 0.00000 0.00052 0.00052 2.65565 R41 2.05031 -0.00049 0.00000 -0.00138 -0.00138 2.04893 R42 2.65548 0.00018 0.00000 0.00039 0.00039 2.65587 R43 2.70837 -0.00031 0.00000 -0.00077 -0.00077 2.70761 R44 2.62409 -0.00055 0.00000 -0.00116 -0.00116 2.62293 R45 2.05053 -0.00045 0.00000 -0.00127 -0.00127 2.04926 R46 2.04827 -0.00042 0.00000 -0.00119 -0.00119 2.04708 A1 1.54789 0.00020 0.00000 0.00053 0.00052 1.54841 A2 1.89215 0.00123 0.00000 0.00767 0.00767 1.89981 A3 1.78737 0.00062 0.00000 0.00365 0.00365 1.79102 A4 1.78223 0.00121 0.00000 0.00455 0.00455 1.78678 A5 1.90994 -0.00003 0.00000 -0.00069 -0.00069 1.90925 A6 2.10594 0.00078 0.00000 0.00343 0.00343 2.10938 A7 2.26689 -0.00076 0.00000 -0.00272 -0.00272 2.26417 A8 1.96773 -0.00059 0.00000 -0.00210 -0.00210 1.96563 A9 2.01585 -0.00146 0.00000 -0.00592 -0.00592 2.00993 A10 2.14728 0.00078 0.00000 0.00327 0.00327 2.15056 A11 2.12003 0.00068 0.00000 0.00265 0.00265 2.12268 A12 1.92937 -0.00035 0.00000 -0.00158 -0.00159 1.92779 A13 2.21163 0.00050 0.00000 0.00285 0.00285 2.21448 A14 2.14218 -0.00015 0.00000 -0.00126 -0.00126 2.14092 A15 1.97658 -0.00081 0.00000 -0.00366 -0.00366 1.97292 A16 1.87219 0.00041 0.00000 0.00281 0.00281 1.87500 A17 1.90807 0.00015 0.00000 -0.00010 -0.00010 1.90797 A18 1.91521 0.00012 0.00000 0.00051 0.00051 1.91572 A19 1.87827 0.00031 0.00000 0.00115 0.00115 1.87941 A20 1.91326 -0.00018 0.00000 -0.00071 -0.00071 1.91255 A21 1.82967 0.00003 0.00000 0.00125 0.00126 1.83093 A22 1.94179 0.00007 0.00000 0.00348 0.00348 1.94527 A23 1.94953 0.00054 0.00000 0.00604 0.00604 1.95557 A24 1.93193 0.00008 0.00000 -0.00207 -0.00210 1.92984 A25 1.94615 -0.00065 0.00000 -0.00665 -0.00666 1.93948 A26 1.86633 -0.00007 0.00000 -0.00202 -0.00205 1.86428 A27 2.09704 -0.00002 0.00000 0.00008 0.00008 2.09712 A28 2.11632 0.00022 0.00000 0.00101 0.00101 2.11733 A29 2.06837 -0.00020 0.00000 -0.00114 -0.00114 2.06723 A30 2.08668 -0.00053 0.00000 -0.00293 -0.00295 2.08373 A31 2.12902 0.00000 0.00000 0.00009 0.00008 2.12910 A32 2.06507 0.00054 0.00000 0.00348 0.00347 2.06854 A33 2.06948 -0.00061 0.00000 -0.00211 -0.00212 2.06737 A34 2.08912 0.00003 0.00000 0.00047 0.00046 2.08958 A35 2.12267 0.00059 0.00000 0.00210 0.00209 2.12476 A36 2.03949 0.00114 0.00000 0.00534 0.00534 2.04483 A37 2.08319 -0.00058 0.00000 -0.00254 -0.00255 2.08064 A38 2.15802 -0.00054 0.00000 -0.00224 -0.00226 2.15576 A39 2.14886 -0.00331 0.00000 -0.01273 -0.01272 2.13614 A40 2.07200 -0.00114 0.00000 -0.00463 -0.00463 2.06737 A41 2.11403 -0.00117 0.00000 -0.00476 -0.00476 2.10926 A42 2.09611 0.00231 0.00000 0.00940 0.00941 2.10552 A43 2.23966 0.00032 0.00000 0.00144 0.00144 2.24109 A44 2.03987 -0.00029 0.00000 -0.00155 -0.00155 2.03831 A45 2.00363 -0.00002 0.00000 0.00015 0.00015 2.00377 A46 1.95904 0.00032 0.00000 0.00131 0.00130 1.96034 A47 2.19114 0.00028 0.00000 0.00104 0.00104 2.19217 A48 2.13221 -0.00061 0.00000 -0.00254 -0.00254 2.12967 A49 1.94897 0.00017 0.00000 0.00061 0.00060 1.94958 A50 2.10114 -0.00031 0.00000 -0.00171 -0.00171 2.09943 A51 2.23305 0.00014 0.00000 0.00106 0.00106 2.23411 A52 2.00107 -0.00010 0.00000 -0.00032 -0.00033 2.00074 A53 2.08952 0.00055 0.00000 0.00215 0.00215 2.09167 A54 2.19255 -0.00044 0.00000 -0.00180 -0.00180 2.19074 A55 2.12657 -0.00069 0.00000 -0.00278 -0.00278 2.12379 A56 2.08385 0.00022 0.00000 0.00082 0.00082 2.08467 A57 2.07276 0.00047 0.00000 0.00196 0.00196 2.07472 A58 2.10976 -0.00030 0.00000 -0.00124 -0.00124 2.10852 A59 2.10300 0.00035 0.00000 0.00188 0.00188 2.10489 A60 2.07041 -0.00005 0.00000 -0.00064 -0.00064 2.06977 A61 2.09361 -0.00036 0.00000 -0.00147 -0.00147 2.09214 A62 2.10078 -0.00011 0.00000 -0.00106 -0.00106 2.09972 A63 2.08880 0.00047 0.00000 0.00253 0.00253 2.09133 A64 2.08706 0.00081 0.00000 0.00334 0.00334 2.09040 A65 2.09619 -0.00032 0.00000 -0.00136 -0.00136 2.09484 A66 2.09993 -0.00048 0.00000 -0.00198 -0.00198 2.09795 A67 2.09535 -0.00056 0.00000 -0.00243 -0.00243 2.09292 A68 2.08790 0.00053 0.00000 0.00279 0.00279 2.09068 A69 2.09994 0.00003 0.00000 -0.00036 -0.00036 2.09958 A70 2.10783 -0.00005 0.00000 -0.00016 -0.00016 2.10767 A71 2.07426 0.00040 0.00000 0.00240 0.00240 2.07665 A72 2.10110 -0.00034 0.00000 -0.00224 -0.00224 2.09886 A73 3.14000 0.00002 0.00000 0.00146 0.00146 3.14146 A74 3.14136 0.00000 0.00000 0.00027 0.00027 3.14163 D1 -0.00398 -0.00008 0.00000 -0.00586 -0.00587 -0.00985 D2 3.09522 -0.00018 0.00000 -0.01108 -0.01110 3.08412 D3 -0.00325 0.00010 0.00000 0.00707 0.00707 0.00382 D4 3.13117 0.00004 0.00000 0.00262 0.00263 3.13380 D5 -2.92712 -0.00017 0.00000 0.00154 0.00154 -2.92558 D6 -0.83825 -0.00002 0.00000 0.00164 0.00163 -0.83661 D7 1.24596 0.00031 0.00000 0.00549 0.00549 1.25145 D8 0.00315 -0.00004 0.00000 -0.00142 -0.00142 0.00173 D9 3.13732 -0.00001 0.00000 -0.00045 -0.00045 3.13687 D10 -0.00523 0.00002 0.00000 0.00101 0.00101 -0.00422 D11 3.13253 0.00006 0.00000 0.00261 0.00262 3.13514 D12 -0.00348 -0.00002 0.00000 -0.00049 -0.00049 -0.00396 D13 -3.11721 -0.00001 0.00000 -0.00139 -0.00140 -3.11860 D14 0.00019 0.00003 0.00000 0.00120 0.00120 0.00139 D15 -3.13411 0.00001 0.00000 0.00024 0.00024 -3.13387 D16 0.00579 -0.00001 0.00000 -0.00038 -0.00038 0.00542 D17 -3.13214 -0.00005 0.00000 -0.00192 -0.00192 -3.13406 D18 3.11616 0.00002 0.00000 0.00077 0.00077 3.11692 D19 -0.02178 -0.00002 0.00000 -0.00077 -0.00077 -0.02255 D20 1.79749 -0.00000 0.00000 0.00117 0.00117 1.79866 D21 -0.31827 0.00007 0.00000 0.00087 0.00087 -0.31740 D22 -2.39162 -0.00003 0.00000 0.00017 0.00017 -2.39146 D23 -1.30986 -0.00002 0.00000 -0.00002 -0.00002 -1.30988 D24 2.85756 0.00005 0.00000 -0.00031 -0.00031 2.85725 D25 0.78421 -0.00005 0.00000 -0.00102 -0.00102 0.78319 D26 0.01041 0.00003 0.00000 0.00296 0.00296 0.01336 D27 -3.09044 0.00011 0.00000 0.00788 0.00787 -3.08256 D28 -0.01327 0.00005 0.00000 0.00261 0.00260 -0.01067 D29 3.13833 0.00003 0.00000 0.00027 0.00026 3.13859 D30 1.12870 -0.00013 0.00000 -0.00656 -0.00656 1.12214 D31 -0.96676 -0.00027 0.00000 -0.01035 -0.01035 -0.97711 D32 -3.04216 0.00018 0.00000 -0.00214 -0.00214 -3.04430 D33 -3.06315 -0.00006 0.00000 -0.00504 -0.00504 -3.06819 D34 1.12458 -0.00020 0.00000 -0.00883 -0.00883 1.11575 D35 -0.95081 0.00025 0.00000 -0.00062 -0.00062 -0.95143 D36 -0.98230 -0.00002 0.00000 -0.00493 -0.00493 -0.98723 D37 -3.07776 -0.00016 0.00000 -0.00873 -0.00872 -3.08648 D38 1.13003 0.00029 0.00000 -0.00051 -0.00051 1.12952 D39 -0.06061 0.00028 0.00000 0.04470 0.04470 -0.01591 D40 3.13974 0.00030 0.00000 0.04578 0.04578 -3.09767 D41 1.96639 0.00041 0.00000 0.04709 0.04709 2.01349 D42 -1.11644 0.00043 0.00000 0.04817 0.04817 -1.06828 D43 -2.19372 -0.00038 0.00000 0.03647 0.03647 -2.15725 D44 1.00663 -0.00036 0.00000 0.03755 0.03755 1.04417 D45 0.13199 -0.00008 0.00000 0.00204 0.00203 0.13402 D46 -2.99970 -0.00018 0.00000 -0.00456 -0.00457 -3.00427 D47 -1.90886 -0.00004 0.00000 0.00088 0.00089 -1.90797 D48 1.24264 -0.00014 0.00000 -0.00572 -0.00571 1.23693 D49 2.26025 0.00029 0.00000 0.00867 0.00867 2.26892 D50 -0.87144 0.00019 0.00000 0.00207 0.00207 -0.86938 D51 -3.10567 -0.00003 0.00000 -0.00208 -0.00208 -3.10775 D52 -0.04007 0.00019 0.00000 0.00819 0.00819 -0.03188 D53 -0.02124 -0.00003 0.00000 -0.00305 -0.00305 -0.02429 D54 3.04436 0.00020 0.00000 0.00722 0.00721 3.05158 D55 0.05996 0.00001 0.00000 -0.00018 -0.00018 0.05978 D56 -3.13017 0.00003 0.00000 -0.00016 -0.00016 -3.13033 D57 -3.02382 0.00002 0.00000 0.00084 0.00084 -3.02298 D58 0.06924 0.00004 0.00000 0.00086 0.00086 0.07009 D59 -3.13339 -0.00010 0.00000 -0.00476 -0.00475 -3.13813 D60 -0.05839 0.00009 0.00000 0.00316 0.00316 -0.05523 D61 0.08142 -0.00030 0.00000 -0.01452 -0.01452 0.06690 D62 -3.12677 -0.00010 0.00000 -0.00660 -0.00661 -3.13338 D63 -3.12137 0.00020 0.00000 0.00778 0.00779 -3.11358 D64 0.09330 -0.00001 0.00000 -0.00043 -0.00043 0.09287 D65 0.08756 0.00002 0.00000 -0.00013 -0.00013 0.08743 D66 -2.98096 -0.00018 0.00000 -0.00834 -0.00834 -2.98930 D67 -0.03866 -0.00006 0.00000 -0.00237 -0.00236 -0.04103 D68 3.02642 0.00016 0.00000 0.00624 0.00625 3.03267 D69 3.05255 0.00007 0.00000 0.00213 0.00213 3.05467 D70 -0.03932 0.00005 0.00000 0.00209 0.00209 -0.03723 D71 0.06472 0.00002 0.00000 0.00070 0.00070 0.06541 D72 -3.12323 -0.00007 0.00000 -0.00491 -0.00491 -3.12814 D73 -3.08660 0.00012 0.00000 0.00718 0.00718 -3.07943 D74 0.00863 0.00003 0.00000 0.00157 0.00157 0.01020 D75 0.01005 -0.00010 0.00000 -0.00717 -0.00717 0.00288 D76 3.14095 -0.00007 0.00000 -0.00465 -0.00465 3.13630 D77 -3.12370 -0.00004 0.00000 -0.00229 -0.00229 -3.12599 D78 0.00719 -0.00001 0.00000 0.00023 0.00023 0.00743 D79 -3.07853 0.00001 0.00000 0.00060 0.00060 -3.07794 D80 0.06261 0.00001 0.00000 0.00064 0.00064 0.06325 D81 0.07425 -0.00002 0.00000 -0.00203 -0.00203 0.07222 D82 -3.06779 -0.00002 0.00000 -0.00199 -0.00199 -3.06978 D83 -3.13895 -0.00000 0.00000 -0.00024 -0.00024 -3.13919 D84 0.00897 -0.00002 0.00000 -0.00077 -0.00077 0.00820 D85 0.00309 -0.00001 0.00000 -0.00028 -0.00028 0.00281 D86 -3.13218 -0.00002 0.00000 -0.00081 -0.00081 -3.13298 D87 3.13910 0.00001 0.00000 0.00042 0.00042 3.13952 D88 -0.00195 0.00001 0.00000 0.00055 0.00055 -0.00140 D89 -0.00292 0.00001 0.00000 0.00046 0.00046 -0.00246 D90 3.13921 0.00001 0.00000 0.00058 0.00059 3.13980 D91 -0.00106 -0.00000 0.00000 -0.00006 -0.00006 -0.00112 D92 -3.14047 -0.00000 0.00000 -0.00016 -0.00016 -3.14063 D93 3.13431 0.00001 0.00000 0.00047 0.00047 3.13478 D94 -0.00509 0.00001 0.00000 0.00037 0.00037 -0.00473 D95 -0.00117 0.00000 0.00000 0.00023 0.00023 -0.00094 D96 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D97 3.13826 0.00001 0.00000 0.00032 0.00032 3.13858 D98 -0.00218 0.00000 0.00000 0.00009 0.00009 -0.00209 D99 0.00133 -0.00000 0.00000 -0.00005 -0.00005 0.00128 D100 -3.14080 -0.00000 0.00000 -0.00015 -0.00015 -3.14095 D101 -3.14143 0.00000 0.00000 0.00018 0.00018 -3.14125 D102 -0.00037 0.00000 0.00000 0.00008 0.00008 -0.00029 D103 0.00074 -0.00001 0.00000 -0.00030 -0.00030 0.00044 D104 -3.14140 -0.00001 0.00000 -0.00042 -0.00042 3.14136 D105 -3.14031 -0.00000 0.00000 -0.00020 -0.00020 -3.14051 D106 0.00073 -0.00001 0.00000 -0.00032 -0.00032 0.00041 Item Value Threshold Converged? Maximum Force 0.003307 0.000002 NO RMS Force 0.000611 0.000001 NO Maximum Displacement 0.129880 0.000006 NO RMS Displacement 0.024521 0.000004 NO Predicted change in Energy=-1.670145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179802 5.318127 7.732664 2 9 0 -0.378657 7.447116 1.409054 3 9 0 2.974149 10.178499 4.753747 4 8 0 2.678424 5.921785 5.009670 5 1 0 1.726807 5.739501 4.988138 6 7 0 5.238343 6.066334 1.641858 7 7 0 4.970145 8.139640 2.526014 8 7 0 4.760270 7.181865 3.475010 9 7 0 1.854259 7.704386 8.757426 10 7 0 -0.068842 9.175105 15.989868 11 6 0 5.252747 7.418512 1.452903 12 6 0 4.922352 5.956807 2.921000 13 6 0 4.388638 7.544406 4.826435 14 6 0 2.875101 7.327071 5.121428 15 6 0 1.988922 8.118085 4.083460 16 6 0 1.160518 7.423835 3.191984 17 6 0 0.416739 8.135172 2.256532 18 6 0 0.421843 9.536896 2.221708 19 6 0 1.276973 10.183713 3.084746 20 6 0 2.060229 9.511567 3.979362 21 6 0 2.514881 7.834069 6.467107 22 6 0 2.175107 7.107812 7.599134 23 6 0 1.756661 5.478147 9.378708 24 6 0 1.627456 6.820088 9.751448 25 6 0 1.265668 7.305260 11.098029 26 6 0 1.095004 6.423716 12.179018 27 6 0 0.751868 6.899580 13.437291 28 6 0 0.572905 8.278756 13.639143 29 6 0 0.743631 9.169153 12.565238 30 6 0 1.086333 8.683348 11.311013 31 6 0 0.218741 8.773480 14.936349 32 1 0 5.482558 7.881501 0.503122 33 1 0 4.798935 5.042454 3.482067 34 1 0 1.124260 6.342191 3.166736 35 1 0 -0.280416 10.054510 1.571383 36 1 0 2.509152 8.909960 6.598342 37 1 0 1.611806 4.600443 9.991937 38 1 0 1.234219 5.356201 12.048120 39 1 0 0.623123 6.212152 14.265821 40 1 0 0.606184 10.233513 12.720844 41 1 0 1.219096 9.364667 10.479359 42 1 0 4.643360 8.592884 4.964240 43 1 0 4.955706 6.933698 5.533538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.146072 0.000000 3 F 5.755705 5.467059 0.000000 4 O 2.833323 4.963549 4.274642 0.000000 5 H 2.813393 4.489852 4.616871 0.969157 0.000000 6 N 6.856559 5.788907 5.632080 4.232758 4.861614 7 N 6.546460 5.507892 3.619909 4.042204 4.726728 8 N 5.316008 5.545007 3.715537 2.876989 3.684001 9 N 2.617317 7.684444 4.837854 4.231145 4.252594 10 N 9.386912 14.686119 11.684049 11.776940 11.664725 11 C 7.300000 5.631647 4.868789 4.638742 5.267752 12 C 5.575087 5.710315 4.997714 3.065776 3.812058 13 C 4.275679 5.866435 2.990737 2.364594 3.220119 14 C 3.367173 4.937922 2.876741 1.423377 1.963854 15 C 4.603573 3.634292 2.380181 2.481333 2.558282 16 C 5.107907 2.355513 3.649183 2.804314 2.526625 17 C 6.405635 1.350665 4.117233 4.194529 3.862278 18 C 7.159543 2.380838 3.652005 5.092535 4.876091 19 C 6.789121 3.610820 2.380335 4.881949 4.855540 20 C 5.629077 4.100806 1.371029 3.785530 3.918836 21 C 2.836173 5.840051 2.939878 2.409917 2.682466 22 C 1.794666 6.704769 4.261902 2.892285 2.981702 23 C 1.707078 8.482441 6.705658 4.487199 4.398443 24 C 2.576134 8.603092 6.170050 4.939225 4.885352 25 C 4.013730 9.828539 7.171075 6.401406 6.324162 26 C 4.708416 10.918386 8.530195 7.359259 7.250937 27 C 6.089562 12.093650 9.544306 8.700143 8.583967 28 C 6.799555 12.295210 9.398152 9.190012 9.089510 29 C 6.344033 11.343958 8.186170 8.448398 8.375058 30 C 5.032392 10.085795 6.985489 7.061721 7.003941 31 C 8.226682 13.605287 10.641979 10.617022 10.509338 32 H 8.351368 5.946701 5.443907 5.657971 6.229702 33 H 5.000342 6.073487 5.596961 2.757420 3.491718 34 H 4.796933 2.563019 4.545101 2.447155 2.010920 35 H 8.151526 2.614289 4.553571 6.136446 5.858537 36 H 3.781061 6.116214 2.286469 3.388470 3.640966 37 H 2.437623 9.259124 7.772343 5.263706 5.133097 38 H 4.418002 10.961890 8.915705 7.207315 7.087518 39 H 6.775299 12.954736 10.570657 9.486037 9.355048 40 H 7.177690 11.691472 8.311733 9.074545 9.013694 41 H 4.984153 9.407458 6.043606 6.625751 6.599478 42 H 4.945434 6.258817 2.311871 3.316294 4.080275 43 H 3.892540 6.762426 3.881157 2.546453 3.485593 6 7 8 9 10 6 N 0.000000 7 N 2.269859 0.000000 8 N 2.198501 1.364541 0.000000 9 N 8.047766 6.980593 6.051598 0.000000 10 N 15.610767 14.413152 13.561527 7.626897 0.000000 11 C 1.365392 1.323426 2.094625 8.061482 15.579740 12 C 1.322139 2.218796 1.354240 6.821370 14.354956 13 C 3.612233 2.446302 1.447721 4.679888 12.130562 14 C 4.391102 3.433023 2.507117 3.795388 11.410742 15 C 4.553003 3.363598 2.987823 4.694170 12.129066 16 C 4.568846 3.933084 3.618959 5.615526 12.975520 17 C 5.282592 4.561375 4.610829 6.671856 13.781211 18 C 5.964872 4.767806 5.093023 6.937256 13.781651 19 C 5.892977 4.257926 4.614840 6.217686 13.014249 20 C 5.237744 3.530158 3.601680 5.112555 12.202394 21 C 5.815940 4.653376 3.797339 2.387216 9.957760 22 C 6.779176 5.883319 4.867951 1.341821 8.928238 23 C 8.504523 8.023056 6.839442 2.313365 7.791495 24 C 8.909102 8.069800 7.024178 1.349631 6.880510 25 C 10.331324 9.375435 8.386769 2.446255 5.404380 26 C 11.328138 10.542371 9.474635 3.731471 4.842237 27 C 12.647331 11.763825 10.742161 4.874845 3.516707 28 C 13.061239 11.952268 11.047479 5.079659 2.596380 29 C 12.212704 10.941175 10.134838 4.228293 3.519694 30 C 10.843454 9.620593 8.783803 2.840578 4.844372 31 C 14.466116 13.303909 12.430648 6.480507 1.163577 32 H 2.156662 2.102688 3.137405 9.018284 16.502447 33 H 2.151227 3.245906 2.139772 6.602001 14.043474 34 H 4.396251 4.293270 3.744415 5.800369 13.186417 35 H 6.809347 5.669783 6.106095 7.856153 14.446828 36 H 6.332569 4.820139 4.220077 2.558112 9.742542 37 H 9.220869 8.918764 7.684198 3.349219 7.728343 38 H 11.172627 10.600716 9.447979 4.089877 5.640866 39 H 13.441948 12.666289 11.597324 5.838226 3.497177 40 H 12.710869 11.285522 10.585576 4.864448 3.501772 41 H 10.253525 8.878444 8.146499 2.474878 5.662193 42 H 4.216121 2.501432 2.054860 4.791322 12.004512 43 H 3.997171 3.240324 2.082623 4.539426 11.815449 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.484717 2.536928 0.000000 14 C 4.372600 3.303141 1.557257 0.000000 15 C 4.249916 3.824585 2.576772 1.577464 0.000000 16 C 4.446433 4.046850 3.620321 2.583004 1.401059 17 C 4.954431 5.048499 4.767534 3.860595 2.410336 18 C 5.330689 5.793154 5.146852 4.394334 2.816892 19 C 5.110384 5.584114 4.436426 3.855189 2.402315 20 C 4.577777 4.684890 3.163660 2.596218 1.399183 21 C 5.728075 4.679199 2.507324 1.482450 2.457452 22 C 6.880738 5.545909 3.574659 2.584007 3.662687 23 C 8.877275 7.207822 5.649771 4.774292 5.921390 24 C 9.075610 7.632602 5.692496 4.821902 5.825937 25 C 10.437341 9.058337 7.010208 6.189549 7.098448 26 C 11.546687 10.028833 8.134152 7.334465 8.319136 27 C 12.812211 11.352274 9.369564 8.593280 9.513633 28 C 13.082255 11.797785 9.631350 8.874530 9.661366 29 C 12.119441 10.990550 8.707177 7.959066 8.636900 30 C 10.776880 9.619843 7.365606 6.584083 7.305594 31 C 14.456157 13.207051 11.004954 10.270395 11.015819 32 H 1.081321 3.140766 4.472285 5.332445 5.008022 33 H 3.157389 1.079847 2.869744 3.407069 4.209199 34 H 4.597835 3.825494 3.854358 2.802900 2.177572 35 H 6.130123 6.758804 6.220615 5.477137 3.900022 36 H 6.018910 5.297877 2.921791 2.195617 2.687441 37 H 9.701189 7.924493 6.562021 5.722961 6.886662 38 H 11.517826 9.862422 8.178712 7.386196 8.463651 39 H 13.676973 12.134807 10.249683 9.483374 10.448850 40 H 12.509247 11.530674 9.157507 8.446686 8.999522 41 H 10.076447 9.080551 6.731634 5.966706 6.561564 42 H 3.752331 3.346874 1.087741 2.180305 2.836767 43 H 4.120056 2.789405 1.092943 2.157196 3.508177 16 17 18 19 20 16 C 0.000000 17 C 1.390783 0.000000 18 C 2.439693 1.402165 0.000000 19 C 2.764415 2.371173 1.376392 0.000000 20 C 2.405841 2.750211 2.402977 1.365872 0.000000 21 C 3.567776 4.714001 5.030292 4.300419 3.034730 22 C 4.533457 5.717580 6.155574 5.536019 4.346721 23 C 6.512806 7.718845 8.335336 7.873144 6.746374 24 C 6.603720 7.705132 8.095155 7.475408 6.383442 25 C 7.907634 8.920847 9.191372 8.514595 7.494968 26 C 9.042749 10.091821 10.454332 9.842584 8.814808 27 C 10.266848 11.253816 11.526216 10.873658 9.898824 28 C 10.498539 11.384588 11.487539 10.748017 9.851057 29 C 9.543470 10.365587 10.355066 9.549529 8.692982 30 C 8.216478 9.095740 9.153445 8.364144 7.442280 31 C 11.859114 12.697417 12.739158 11.982032 11.135143 32 H 5.110721 5.366686 5.595061 5.445356 5.143315 33 H 4.358119 5.501862 6.399019 6.244567 5.265053 34 H 1.082545 2.131629 3.404791 3.845430 3.403136 35 H 3.409265 2.153906 1.088125 2.175414 3.401731 36 H 3.953563 4.881578 4.889257 3.935234 2.724430 37 H 7.376623 8.588306 9.282297 8.887874 7.776328 38 H 9.094597 10.211080 10.709647 10.180804 9.113409 39 H 11.152885 12.164031 12.496203 11.883487 10.897828 40 H 9.949912 10.674303 10.523835 9.659545 8.890948 41 H 7.541625 8.352863 8.297836 7.440060 6.555841 42 H 4.078941 5.040387 5.121899 4.170826 2.913165 43 H 4.486264 5.725778 6.188762 5.485641 4.176680 21 22 23 24 25 21 C 0.000000 22 C 1.387220 0.000000 23 C 3.821346 2.449039 0.000000 24 C 3.550011 2.239456 1.398727 0.000000 25 C 4.825517 3.620543 2.556459 1.476334 0.000000 26 C 6.052361 4.754992 3.028800 2.516686 1.405269 27 C 7.250169 6.012741 4.416127 3.789250 2.429138 28 C 7.443596 6.357663 5.234119 4.284152 2.808002 29 C 6.488989 5.564210 4.980334 3.770499 2.428852 30 C 5.121079 4.176816 3.802165 2.489336 1.405934 31 C 8.825123 7.774094 6.641671 5.716941 4.240804 32 H 6.661717 7.867097 9.921413 10.075711 11.417805 33 H 4.681931 5.300983 6.649484 7.247303 8.695237 34 H 3.879687 4.619156 6.303578 6.621180 7.990801 35 H 6.059056 7.144677 9.276158 9.000829 10.035225 36 H 1.083881 2.088279 4.480404 3.884203 4.936446 37 H 4.867886 3.511370 1.080462 2.232690 2.942666 38 H 6.239201 4.873078 2.722789 2.751782 2.168523 39 H 8.187143 6.903302 5.070261 4.664530 3.412134 40 H 6.964889 6.201890 5.925114 4.638078 3.412200 41 H 4.485528 3.781937 4.074978 2.677964 2.150832 42 H 2.713822 3.903892 6.125532 5.929236 7.119701 43 H 2.764027 3.468246 5.209400 5.374097 6.687152 26 27 28 29 30 26 C 0.000000 27 C 1.388323 0.000000 28 C 2.417794 1.405310 0.000000 29 C 2.794647 2.431358 1.405428 0.000000 30 C 2.420629 2.795488 2.418159 1.387995 0.000000 31 C 3.727211 2.458230 1.432804 2.460535 3.728793 32 H 12.557958 13.807111 14.029168 13.023444 11.695309 33 H 9.553216 10.905694 11.467309 10.769360 9.398506 34 H 9.012698 10.292407 10.664219 9.821834 8.474178 35 H 11.295856 12.321484 12.227523 11.076885 9.930181 36 H 6.270978 7.341723 7.329417 6.228008 4.927985 37 H 2.893913 4.230365 5.283125 5.314952 4.322753 38 H 1.084483 2.131778 3.392641 3.879006 3.411027 39 H 2.149926 1.084249 2.160116 3.413263 3.879725 40 H 3.879055 3.413155 2.159967 1.084420 2.149692 41 H 3.399034 3.878700 3.403087 2.148297 1.083268 42 H 8.327613 9.476475 9.587556 8.562426 7.276136 43 H 7.702435 8.952247 9.312302 8.496095 7.170254 31 32 33 34 35 31 C 0.000000 32 H 15.389003 0.000000 33 H 12.887952 4.171527 0.000000 34 H 12.052174 5.334705 3.910496 0.000000 35 H 13.435495 6.251001 7.387234 4.277801 0.000000 36 H 8.647945 6.859343 5.469176 4.504141 5.861912 37 H 6.618313 10.760375 7.261651 7.060790 10.209461 38 H 4.588120 12.558364 9.283475 8.936624 11.581462 39 H 2.678345 14.690566 11.623036 11.111154 13.293941 40 H 2.681468 13.363521 11.396545 10.329170 11.186089 41 H 4.605971 10.949986 8.969887 7.913205 9.059607 42 H 10.911133 4.594768 3.850531 4.547603 6.155599 43 H 10.688147 5.145968 2.794622 4.542203 7.270153 36 37 38 39 40 36 H 0.000000 37 H 5.558206 0.000000 38 H 6.629837 2.222978 0.000000 39 H 8.344190 4.673455 2.454442 0.000000 40 H 6.546610 6.339533 4.963381 4.307968 0.000000 41 H 4.115009 4.805167 4.304537 4.962946 2.480888 42 H 2.706598 7.099834 8.501748 10.409111 8.896929 43 H 3.320399 6.041777 7.666665 9.774696 9.025768 41 42 43 41 H 0.000000 42 H 6.537414 0.000000 43 H 6.658304 1.781729 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): 0.3092305 0.0577146 0.0545969 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 2786.8085395488 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.029960 0.011220 -0.006432 Rot= 0.999999 -0.000148 -0.000050 0.001049 Ang= -0.12 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= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1931 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1716 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73782344 A.U. after 13 cycles NFock= 13 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 0.000146995 0.000740057 0.000669117 2 9 -0.000563247 -0.000392583 -0.000464061 3 9 0.000270468 0.000701884 0.001320887 4 8 -0.000255934 0.001209778 0.000593697 5 1 0.000416788 -0.000066793 0.000196727 6 7 0.000303055 -0.000611394 -0.000619601 7 7 -0.000003909 0.000807871 0.000652764 8 7 0.000273964 0.000155097 -0.001562693 9 7 -0.000238387 -0.000269043 0.000892924 10 7 -0.000012951 -0.000026749 0.000035312 11 6 -0.000413422 -0.000877069 0.001184092 12 6 -0.000058137 0.000455794 0.000092653 13 6 0.000517299 0.000076863 0.000708670 14 6 -0.000049545 -0.001254711 -0.001026846 15 6 0.000692068 0.000043424 0.000809806 16 6 -0.000221241 0.000051114 -0.000150889 17 6 0.000633576 0.001027609 0.000378285 18 6 -0.000255860 -0.001877539 -0.000151004 19 6 0.000655520 0.002491558 0.000347554 20 6 -0.001732535 -0.002062494 -0.001140744 21 6 -0.000123204 0.000169069 -0.000185179 22 6 -0.000037946 -0.000634783 -0.000878567 23 6 -0.000153785 -0.000720517 -0.001043407 24 6 0.000242140 0.001215739 0.000053287 25 6 -0.000022118 0.000047900 0.000103067 26 6 0.000065905 -0.000105442 -0.000249117 27 6 -0.000080281 0.000194877 0.000273911 28 6 0.000061875 -0.000253271 -0.000188791 29 6 -0.000086777 0.000157799 0.000243046 30 6 0.000100266 -0.000339321 -0.000239910 31 6 -0.000012177 0.000125157 0.000077767 32 1 -0.000050039 -0.000022490 0.000117975 33 1 0.000015389 0.000001481 -0.000121122 34 1 -0.000227186 0.000094634 -0.000209852 35 1 -0.000056217 -0.000028630 -0.000022021 36 1 0.000203942 0.000309488 -0.000198971 37 1 -0.000001916 -0.000022782 -0.000016018 38 1 -0.000016669 0.000041982 0.000020130 39 1 -0.000000097 0.000030343 -0.000009196 40 1 0.000007065 -0.000050057 0.000000199 41 1 0.000001364 0.000035481 -0.000016256 42 1 0.000002930 -0.000438423 -0.000104537 43 1 0.000062972 -0.000130908 -0.000173088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491558 RMS 0.000589544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436667 RMS 0.000357293 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.67D-04 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5468D-01 Trust test= 6.08D-01 RLast= 1.18D-01 DXMaxT set to 3.55D-01 ITU= 1 0 Eigenvalues --- 0.00229 0.00495 0.00996 0.01076 0.01079 Eigenvalues --- 0.01315 0.01371 0.01459 0.01515 0.01605 Eigenvalues --- 0.01649 0.01651 0.01731 0.01759 0.01857 Eigenvalues --- 0.01950 0.01986 0.02021 0.02021 0.02086 Eigenvalues --- 0.02093 0.02118 0.02129 0.02130 0.02141 Eigenvalues --- 0.02144 0.02162 0.02166 0.02180 0.02205 Eigenvalues --- 0.02245 0.02252 0.02383 0.02408 0.02437 Eigenvalues --- 0.02462 0.02531 0.04215 0.05304 0.05502 Eigenvalues --- 0.06834 0.07623 0.09491 0.12685 0.13167 Eigenvalues --- 0.15974 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16073 Eigenvalues --- 0.16661 0.17475 0.19207 0.22003 0.22029 Eigenvalues --- 0.22141 0.22970 0.23473 0.23592 0.23646 Eigenvalues --- 0.23768 0.24099 0.24659 0.24960 0.24963 Eigenvalues --- 0.24982 0.24988 0.24992 0.24998 0.24999 Eigenvalues --- 0.25000 0.25452 0.26128 0.26681 0.27745 Eigenvalues --- 0.32958 0.34261 0.34367 0.34983 0.34996 Eigenvalues --- 0.35020 0.35324 0.35376 0.35396 0.35515 Eigenvalues --- 0.35585 0.35615 0.35798 0.35873 0.35926 Eigenvalues --- 0.38558 0.40536 0.41136 0.41465 0.41875 Eigenvalues --- 0.42298 0.43098 0.43841 0.44778 0.44813 Eigenvalues --- 0.45588 0.45670 0.46081 0.46279 0.47316 Eigenvalues --- 0.47669 0.48208 0.50136 0.50342 0.51073 Eigenvalues --- 0.52343 0.52761 0.53018 0.54765 0.55173 Eigenvalues --- 0.58058 0.61356 1.25579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.14350367D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.66151 1.66151 Iteration 1 RMS(Cart)= 0.06827984 RMS(Int)= 0.00249114 Iteration 2 RMS(Cart)= 0.00414034 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00001333 RMS(Int)= 0.00001474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39143 -0.00065 0.00537 -0.01314 -0.00777 3.38366 R2 3.22591 -0.00071 0.01090 -0.02465 -0.01374 3.21217 R3 2.55239 0.00082 -0.00602 0.01386 0.00784 2.56023 R4 2.59087 0.00127 -0.00737 0.01743 0.01006 2.60093 R5 1.83144 -0.00040 0.00928 -0.02024 -0.01097 1.82047 R6 2.68979 -0.00121 0.00298 -0.00840 -0.00542 2.68437 R7 2.58022 -0.00008 -0.00083 0.00166 0.00083 2.58105 R8 2.49848 -0.00032 -0.00641 0.01325 0.00684 2.50532 R9 2.57861 -0.00085 -0.00118 0.00131 0.00013 2.57874 R10 2.50091 0.00016 -0.00084 0.00197 0.00113 2.50205 R11 2.55914 -0.00001 0.00549 -0.01169 -0.00620 2.55295 R12 2.73580 0.00028 -0.00381 0.00860 0.00479 2.74059 R13 2.53568 0.00067 -0.00172 0.00454 0.00281 2.53849 R14 2.55043 -0.00047 0.00236 -0.00561 -0.00325 2.54718 R15 2.19884 0.00003 -0.00056 0.00120 0.00064 2.19948 R16 2.04340 -0.00012 0.00085 -0.00205 -0.00120 2.04220 R17 2.04061 -0.00007 0.00198 -0.00433 -0.00235 2.03826 R18 2.94279 0.00052 0.00056 0.00019 0.00075 2.94354 R19 2.05553 -0.00043 0.00166 -0.00442 -0.00276 2.05277 R20 2.06536 -0.00001 0.00393 -0.00835 -0.00442 2.06094 R21 2.98097 0.00000 -0.00042 0.00091 0.00048 2.98146 R22 2.80142 -0.00038 0.00084 -0.00258 -0.00175 2.79968 R23 2.64762 0.00030 0.00194 -0.00369 -0.00176 2.64586 R24 2.64407 -0.00019 -0.00036 0.00047 0.00012 2.64419 R25 2.62820 -0.00015 0.00098 -0.00236 -0.00139 2.62681 R26 2.04571 -0.00008 0.00169 -0.00375 -0.00206 2.04365 R27 2.64971 -0.00067 -0.00066 0.00033 -0.00034 2.64937 R28 2.60100 0.00104 -0.00683 0.01604 0.00922 2.61022 R29 2.05626 0.00004 0.00087 -0.00178 -0.00091 2.05535 R30 2.58112 0.00046 -0.00251 0.00601 0.00352 2.58464 R31 2.62147 -0.00030 0.00297 -0.00675 -0.00378 2.61768 R32 2.04824 0.00028 0.00030 -0.00007 0.00023 2.04847 R33 2.64321 0.00070 -0.00481 0.01129 0.00647 2.64969 R34 2.04178 0.00001 0.00180 -0.00381 -0.00200 2.03977 R35 2.78987 -0.00000 -0.00008 0.00016 0.00008 2.78995 R36 2.65557 0.00000 -0.00082 0.00175 0.00092 2.65650 R37 2.65683 -0.00021 -0.00134 0.00251 0.00117 2.65800 R38 2.62355 0.00025 0.00132 -0.00242 -0.00110 2.62245 R39 2.04938 -0.00005 0.00305 -0.00656 -0.00351 2.04586 R40 2.65565 -0.00016 -0.00086 0.00157 0.00072 2.65637 R41 2.04893 -0.00003 0.00229 -0.00491 -0.00262 2.04631 R42 2.65587 -0.00004 -0.00066 0.00133 0.00068 2.65655 R43 2.70761 0.00014 0.00127 -0.00245 -0.00118 2.70643 R44 2.62293 0.00023 0.00193 -0.00375 -0.00182 2.62111 R45 2.04926 -0.00005 0.00211 -0.00457 -0.00247 2.04679 R46 2.04708 0.00004 0.00198 -0.00413 -0.00215 2.04493 A1 1.54841 0.00020 -0.00087 0.00231 0.00145 1.54986 A2 1.89981 0.00024 -0.01274 0.02804 0.01530 1.91512 A3 1.79102 -0.00091 -0.00607 0.01021 0.00415 1.79517 A4 1.78678 -0.00094 -0.00756 0.01315 0.00560 1.79238 A5 1.90925 0.00056 0.00115 -0.00094 0.00021 1.90946 A6 2.10938 -0.00016 -0.00571 0.01172 0.00601 2.11539 A7 2.26417 -0.00040 0.00451 -0.01065 -0.00614 2.25803 A8 1.96563 -0.00003 0.00349 -0.00737 -0.00387 1.96176 A9 2.00993 0.00105 0.00983 -0.01749 -0.00766 2.00227 A10 2.15056 -0.00049 -0.00544 0.01000 0.00456 2.15512 A11 2.12268 -0.00056 -0.00441 0.00750 0.00310 2.12578 A12 1.92779 0.00023 0.00263 -0.00492 -0.00229 1.92550 A13 2.21448 -0.00022 -0.00473 0.00923 0.00450 2.21898 A14 2.14092 -0.00001 0.00209 -0.00430 -0.00221 2.13871 A15 1.97292 -0.00009 0.00608 -0.01333 -0.00725 1.96567 A16 1.87500 -0.00002 -0.00467 0.00996 0.00530 1.88030 A17 1.90797 -0.00012 0.00016 -0.00188 -0.00172 1.90625 A18 1.91572 0.00015 -0.00085 0.00315 0.00231 1.91803 A19 1.87941 0.00007 -0.00190 0.00414 0.00222 1.88163 A20 1.91255 0.00001 0.00118 -0.00203 -0.00085 1.91170 A21 1.83093 -0.00063 -0.00210 0.00313 0.00103 1.83196 A22 1.94527 0.00041 -0.00578 0.01511 0.00933 1.95461 A23 1.95557 0.00024 -0.01004 0.02052 0.01049 1.96606 A24 1.92984 0.00092 0.00348 -0.00240 0.00101 1.93084 A25 1.93948 0.00018 0.01107 -0.02360 -0.01254 1.92695 A26 1.86428 -0.00106 0.00340 -0.01263 -0.00925 1.85503 A27 2.09712 0.00070 -0.00013 0.00253 0.00237 2.09949 A28 2.11733 -0.00028 -0.00168 0.00301 0.00131 2.11863 A29 2.06723 -0.00041 0.00189 -0.00502 -0.00313 2.06410 A30 2.08373 -0.00006 0.00490 -0.01084 -0.00598 2.07776 A31 2.12910 0.00035 -0.00013 0.00176 0.00163 2.13073 A32 2.06854 -0.00029 -0.00577 0.01084 0.00508 2.07361 A33 2.06737 -0.00010 0.00352 -0.00781 -0.00428 2.06309 A34 2.08958 -0.00017 -0.00076 0.00106 0.00031 2.08989 A35 2.12476 0.00028 -0.00347 0.00799 0.00449 2.12925 A36 2.04483 0.00057 -0.00888 0.02067 0.01180 2.05663 A37 2.08064 -0.00034 0.00424 -0.01040 -0.00616 2.07448 A38 2.15576 -0.00023 0.00375 -0.00887 -0.00512 2.15064 A39 2.13614 -0.00144 0.02113 -0.04869 -0.02750 2.10864 A40 2.06737 -0.00053 0.00770 -0.01765 -0.01003 2.05734 A41 2.10926 -0.00052 0.00792 -0.01810 -0.01025 2.09901 A42 2.10552 0.00108 -0.01563 0.03655 0.02092 2.12643 A43 2.24109 -0.00032 -0.00239 0.00402 0.00163 2.24272 A44 2.03831 -0.00013 0.00258 -0.00626 -0.00369 2.03463 A45 2.00377 0.00045 -0.00024 0.00230 0.00205 2.00582 A46 1.96034 -0.00003 -0.00216 0.00454 0.00239 1.96273 A47 2.19217 -0.00037 -0.00173 0.00255 0.00081 2.19299 A48 2.12967 0.00040 0.00423 -0.00783 -0.00362 2.12605 A49 1.94958 0.00007 -0.00100 0.00223 0.00124 1.95082 A50 2.09943 -0.00006 0.00284 -0.00615 -0.00331 2.09612 A51 2.23411 -0.00001 -0.00176 0.00383 0.00207 2.23617 A52 2.00074 -0.00020 0.00054 -0.00177 -0.00122 1.99952 A53 2.09167 0.00023 -0.00357 0.00823 0.00465 2.09633 A54 2.19074 -0.00002 0.00300 -0.00642 -0.00343 2.18732 A55 2.12379 0.00008 0.00463 -0.00958 -0.00496 2.11883 A56 2.08467 -0.00008 -0.00136 0.00265 0.00129 2.08596 A57 2.07472 0.00001 -0.00326 0.00693 0.00367 2.07839 A58 2.10852 -0.00001 0.00206 -0.00440 -0.00234 2.10618 A59 2.10489 0.00002 -0.00313 0.00673 0.00360 2.10849 A60 2.06977 -0.00001 0.00107 -0.00232 -0.00125 2.06851 A61 2.09214 -0.00002 0.00244 -0.00523 -0.00278 2.08936 A62 2.09972 0.00003 0.00176 -0.00363 -0.00187 2.09785 A63 2.09133 -0.00001 -0.00421 0.00886 0.00465 2.09598 A64 2.09040 0.00002 -0.00554 0.01183 0.00629 2.09669 A65 2.09484 0.00002 0.00225 -0.00474 -0.00248 2.09236 A66 2.09795 -0.00004 0.00329 -0.00710 -0.00381 2.09414 A67 2.09292 -0.00002 0.00404 -0.00862 -0.00459 2.08833 A68 2.09068 0.00000 -0.00463 0.00981 0.00518 2.09586 A69 2.09958 0.00002 0.00059 -0.00119 -0.00059 2.09899 A70 2.10767 0.00002 0.00026 -0.00052 -0.00025 2.10742 A71 2.07665 0.00001 -0.00398 0.00849 0.00451 2.08116 A72 2.09886 -0.00003 0.00371 -0.00797 -0.00425 2.09460 A73 3.14146 -0.00008 -0.00243 0.00154 -0.00089 3.14057 A74 3.14163 -0.00001 -0.00045 0.00032 -0.00013 3.14150 D1 -0.00985 0.00017 0.00975 -0.01166 -0.00191 -0.01175 D2 3.08412 0.00017 0.01844 -0.02941 -0.01097 3.07315 D3 0.00382 -0.00020 -0.01175 0.01478 0.00304 0.00686 D4 3.13380 -0.00004 -0.00436 0.00663 0.00226 3.13606 D5 -2.92558 -0.00044 -0.00256 -0.00342 -0.00598 -2.93156 D6 -0.83661 0.00050 -0.00271 0.00361 0.00087 -0.83574 D7 1.25145 -0.00040 -0.00913 0.01191 0.00280 1.25426 D8 0.00173 0.00008 0.00236 -0.00265 -0.00029 0.00144 D9 3.13687 0.00002 0.00075 -0.00113 -0.00038 3.13649 D10 -0.00422 -0.00004 -0.00167 0.00239 0.00071 -0.00350 D11 3.13514 -0.00002 -0.00435 0.00840 0.00405 3.13919 D12 -0.00396 0.00004 0.00081 -0.00014 0.00068 -0.00329 D13 -3.11860 0.00003 0.00232 -0.00439 -0.00208 -3.12068 D14 0.00139 -0.00008 -0.00199 0.00174 -0.00025 0.00114 D15 -3.13387 -0.00002 -0.00040 0.00023 -0.00017 -3.13404 D16 0.00542 0.00000 0.00063 -0.00157 -0.00094 0.00448 D17 -3.13406 -0.00001 0.00319 -0.00730 -0.00410 -3.13816 D18 3.11692 0.00003 -0.00128 0.00365 0.00237 3.11929 D19 -0.02255 0.00001 0.00128 -0.00207 -0.00080 -0.02334 D20 1.79866 0.00009 -0.00194 0.00640 0.00446 1.80312 D21 -0.31740 -0.00003 -0.00145 0.00393 0.00248 -0.31492 D22 -2.39146 0.00004 -0.00028 0.00168 0.00141 -2.39005 D23 -1.30988 0.00005 0.00003 0.00090 0.00093 -1.30895 D24 2.85725 -0.00007 0.00052 -0.00157 -0.00105 2.85620 D25 0.78319 -0.00000 0.00169 -0.00382 -0.00212 0.78107 D26 0.01336 -0.00009 -0.00491 0.00505 0.00015 0.01351 D27 -3.08256 -0.00007 -0.01308 0.02177 0.00869 -3.07388 D28 -0.01067 -0.00006 -0.00432 0.00660 0.00228 -0.00840 D29 3.13859 0.00001 -0.00043 0.00205 0.00162 3.14021 D30 1.12214 0.00015 0.01090 -0.01487 -0.00398 1.11816 D31 -0.97711 -0.00045 0.01719 -0.03345 -0.01627 -0.99338 D32 -3.04430 0.00016 0.00356 -0.00116 0.00241 -3.04188 D33 -3.06819 0.00018 0.00837 -0.00880 -0.00043 -3.06861 D34 1.11575 -0.00043 0.01467 -0.02738 -0.01272 1.10303 D35 -0.95143 0.00018 0.00103 0.00492 0.00596 -0.94547 D36 -0.98723 0.00031 0.00820 -0.00701 0.00118 -0.98605 D37 -3.08648 -0.00030 0.01449 -0.02559 -0.01111 -3.09759 D38 1.12952 0.00032 0.00086 0.00670 0.00757 1.13709 D39 -0.01591 -0.00058 -0.07427 -0.02700 -0.10128 -0.11719 D40 -3.09767 -0.00084 -0.07606 -0.03712 -0.11321 3.07230 D41 2.01349 -0.00053 -0.07825 -0.01537 -0.09359 1.91989 D42 -1.06828 -0.00079 -0.08003 -0.02549 -0.10552 -1.17380 D43 -2.15725 -0.00043 -0.06060 -0.05325 -0.11383 -2.27108 D44 1.04417 -0.00069 -0.06239 -0.06337 -0.12576 0.91841 D45 0.13402 -0.00029 -0.00337 -0.00257 -0.00595 0.12807 D46 -3.00427 -0.00024 0.00759 -0.02303 -0.01544 -3.01970 D47 -1.90797 0.00023 -0.00148 -0.00426 -0.00570 -1.91366 D48 1.23693 0.00027 0.00949 -0.02472 -0.01518 1.22174 D49 2.26892 -0.00034 -0.01440 0.02031 0.00586 2.27478 D50 -0.86938 -0.00030 -0.00344 -0.00015 -0.00363 -0.87300 D51 -3.10775 0.00001 0.00346 -0.00968 -0.00625 -3.11400 D52 -0.03188 -0.00009 -0.01360 0.02235 0.00873 -0.02315 D53 -0.02429 0.00027 0.00507 0.00042 0.00545 -0.01884 D54 3.05158 0.00017 -0.01199 0.03246 0.02044 3.07201 D55 0.05978 -0.00051 0.00030 -0.01409 -0.01381 0.04596 D56 -3.13033 0.00009 0.00027 0.00409 0.00431 -3.12602 D57 -3.02298 -0.00080 -0.00139 -0.02429 -0.02569 -3.04867 D58 0.07009 -0.00020 -0.00142 -0.00612 -0.00756 0.06254 D59 -3.13813 -0.00002 0.00788 -0.01809 -0.01022 3.13483 D60 -0.05523 -0.00009 -0.00526 0.00645 0.00116 -0.05407 D61 0.06690 0.00005 0.02413 -0.04871 -0.02460 0.04230 D62 -3.13338 -0.00002 0.01098 -0.02416 -0.01322 3.13659 D63 -3.11358 -0.00016 -0.01294 0.02033 0.00737 -3.10621 D64 0.09287 -0.00002 0.00071 -0.00239 -0.00168 0.09119 D65 0.08743 -0.00009 0.00021 -0.00423 -0.00403 0.08340 D66 -2.98930 0.00005 0.01386 -0.02695 -0.01309 -3.00239 D67 -0.04103 0.00015 0.00393 -0.00226 0.00168 -0.03935 D68 3.03267 0.00000 -0.01038 0.02154 0.01115 3.04382 D69 3.05467 0.00061 -0.00353 0.02640 0.02284 3.07751 D70 -0.03723 -0.00001 -0.00347 0.00772 0.00425 -0.03298 D71 0.06541 0.00003 -0.00116 0.00356 0.00240 0.06781 D72 -3.12814 0.00002 0.00816 -0.01546 -0.00730 -3.13544 D73 -3.07943 -0.00001 -0.01192 0.02366 0.01174 -3.06768 D74 0.01020 -0.00002 -0.00261 0.00464 0.00205 0.01225 D75 0.00288 0.00019 0.01192 -0.01563 -0.00371 -0.00084 D76 3.13630 0.00012 0.00772 -0.01070 -0.00297 3.13332 D77 -3.12599 0.00002 0.00381 -0.00662 -0.00282 -3.12881 D78 0.00743 -0.00005 -0.00039 -0.00169 -0.00208 0.00535 D79 -3.07794 -0.00005 -0.00099 -0.00040 -0.00139 -3.07933 D80 0.06325 -0.00004 -0.00106 -0.00006 -0.00112 0.06213 D81 0.07222 0.00003 0.00338 -0.00552 -0.00214 0.07008 D82 -3.06978 0.00003 0.00331 -0.00518 -0.00187 -3.07165 D83 -3.13919 0.00000 0.00040 -0.00071 -0.00031 -3.13950 D84 0.00820 0.00000 0.00128 -0.00261 -0.00133 0.00687 D85 0.00281 -0.00000 0.00047 -0.00105 -0.00058 0.00222 D86 -3.13298 -0.00000 0.00134 -0.00295 -0.00161 -3.13459 D87 3.13952 -0.00001 -0.00070 0.00122 0.00052 3.14005 D88 -0.00140 -0.00000 -0.00091 0.00174 0.00084 -0.00056 D89 -0.00246 -0.00000 -0.00076 0.00155 0.00079 -0.00167 D90 3.13980 0.00000 -0.00097 0.00208 0.00110 3.14090 D91 -0.00112 0.00000 0.00009 -0.00010 -0.00000 -0.00113 D92 -3.14063 0.00000 0.00026 -0.00051 -0.00025 -3.14088 D93 3.13478 0.00001 -0.00078 0.00179 0.00101 3.13579 D94 -0.00473 0.00000 -0.00061 0.00138 0.00076 -0.00396 D95 -0.00094 -0.00000 -0.00037 0.00078 0.00040 -0.00054 D96 3.14158 0.00000 0.00001 -0.00001 -0.00001 3.14157 D97 3.13858 0.00000 -0.00054 0.00118 0.00064 3.13922 D98 -0.00209 0.00000 -0.00015 0.00038 0.00023 -0.00185 D99 0.00128 -0.00000 0.00008 -0.00028 -0.00020 0.00108 D100 -3.14095 0.00000 0.00025 -0.00051 -0.00026 -3.14121 D101 -3.14125 -0.00000 -0.00030 0.00051 0.00021 -3.14103 D102 -0.00029 0.00000 -0.00013 0.00028 0.00015 -0.00014 D103 0.00044 0.00000 0.00049 -0.00090 -0.00040 0.00004 D104 3.14136 0.00000 0.00070 -0.00142 -0.00072 3.14064 D105 -3.14051 0.00000 0.00033 -0.00067 -0.00034 -3.14085 D106 0.00041 -0.00000 0.00054 -0.00119 -0.00065 -0.00025 Item Value Threshold Converged? Maximum Force 0.001437 0.000002 NO RMS Force 0.000357 0.000001 NO Maximum Displacement 0.420164 0.000006 NO RMS Displacement 0.069652 0.000004 NO Predicted change in Energy=-3.311424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.155908 5.315800 7.737810 2 9 0 -0.202208 7.488441 1.240078 3 9 0 2.754542 10.166477 4.976088 4 8 0 2.667046 5.900467 4.997185 5 1 0 1.725100 5.700139 4.971557 6 7 0 5.236101 6.042351 1.656606 7 7 0 4.962990 8.116261 2.525759 8 7 0 4.748048 7.165438 3.480695 9 7 0 1.844622 7.709941 8.747399 10 7 0 -0.026936 9.184022 15.992234 11 6 0 5.252054 7.393125 1.454984 12 6 0 4.913242 5.939217 2.938306 13 6 0 4.371024 7.530246 4.832734 14 6 0 2.855876 7.303499 5.114158 15 6 0 1.972637 8.106526 4.082542 16 6 0 1.238538 7.427607 3.102475 17 6 0 0.495309 8.162396 2.186002 18 6 0 0.406905 9.560055 2.251535 19 6 0 1.167497 10.210499 3.203546 20 6 0 1.943537 9.505471 4.081835 21 6 0 2.497262 7.817417 6.456620 22 6 0 2.155069 7.100354 7.591324 23 6 0 1.750611 5.486091 9.379784 24 6 0 1.623816 6.833296 9.747199 25 6 0 1.271187 7.320882 11.095384 26 6 0 1.107750 6.435429 12.174929 27 6 0 0.773727 6.909978 13.435508 28 6 0 0.598095 8.290108 13.636397 29 6 0 0.760813 9.185526 12.564958 30 6 0 1.094096 8.699755 11.309249 31 6 0 0.253327 8.783867 14.935812 32 1 0 5.486223 7.851298 0.504655 33 1 0 4.790145 5.031546 3.507835 34 1 0 1.267267 6.350821 3.006297 35 1 0 -0.290068 10.073425 1.593015 36 1 0 2.505001 8.894153 6.581689 37 1 0 1.612304 4.611258 9.996750 38 1 0 1.243697 5.369480 12.043227 39 1 0 0.650384 6.221041 14.261790 40 1 0 0.625645 10.248829 12.720692 41 1 0 1.219915 9.383730 10.480181 42 1 0 4.620607 8.577913 4.974547 43 1 0 4.936297 6.921823 5.539628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.245799 0.000000 3 F 5.613781 5.465530 0.000000 4 O 2.848531 4.986996 4.266960 0.000000 5 H 2.825858 4.564699 4.583443 0.963353 0.000000 6 N 6.855400 5.642684 5.846838 4.216591 4.840778 7 N 6.548875 5.359702 3.883908 4.035969 4.722658 8 N 5.316332 5.443320 3.900834 2.868879 3.675321 9 N 2.616884 7.784500 4.591874 4.244371 4.279086 10 N 9.373551 14.850313 11.404266 11.786873 11.690269 11 C 7.305841 5.459327 5.131006 4.632222 5.260408 12 C 5.570169 5.608200 5.165489 3.047274 3.788867 13 C 4.272000 5.815787 3.095687 2.363634 3.220167 14 C 3.365183 4.939086 2.868096 1.420507 1.967169 15 C 4.602470 3.632022 2.377645 2.487061 2.577271 16 C 5.175676 2.355414 3.648302 2.821828 2.591207 17 C 6.456258 1.354813 4.111576 4.211355 3.915918 18 C 7.153456 2.384459 3.647237 5.102883 4.902561 19 C 6.744968 3.625038 2.379612 4.903281 4.876488 20 C 5.564585 4.092458 1.376353 3.789114 3.914061 21 C 2.831264 5.882829 2.788593 2.415259 2.698984 22 C 1.790557 6.785698 4.074302 2.903689 3.001443 23 C 1.699806 8.606842 6.504339 4.496525 4.413495 24 C 2.573627 8.725519 5.928923 4.951881 4.909283 25 C 4.009537 9.966244 6.909669 6.415141 6.350914 26 C 4.694702 11.063263 8.273811 7.364618 7.267073 27 C 6.075819 12.248084 9.278480 8.706840 8.602749 28 C 6.787238 12.447967 9.119867 9.199289 9.113590 29 C 6.342115 11.491754 7.907475 8.467380 8.410560 30 C 5.033266 10.224279 6.709492 7.081832 7.040043 31 C 8.213314 13.764402 10.361649 10.626210 10.533844 32 H 8.356931 5.747240 5.728513 5.651224 6.223081 33 H 4.991262 6.008548 5.715503 2.735094 3.461791 34 H 4.924243 2.563799 4.544370 2.475042 2.120199 35 H 8.147165 2.610445 4.552306 6.143816 5.882268 36 H 3.776651 6.151245 2.063743 3.391027 3.660942 37 H 2.427898 9.394143 7.574444 5.269743 5.143048 38 H 4.401320 11.103542 8.674000 7.207952 7.095745 39 H 6.756358 13.110995 10.306222 9.486970 9.366685 40 H 7.176740 11.836790 8.032302 9.095501 9.052541 41 H 4.994470 9.539080 5.767392 6.655115 6.645976 42 H 4.934749 6.196189 2.450661 3.314458 4.082346 43 H 3.891257 6.723944 3.950370 2.546943 3.482385 6 7 8 9 10 6 N 0.000000 7 N 2.265198 0.000000 8 N 2.197003 1.364612 0.000000 9 N 8.035069 6.971235 6.038588 0.000000 10 N 15.591019 14.400882 13.543033 7.626485 0.000000 11 C 1.365832 1.324025 2.099850 8.055451 15.569414 12 C 1.325757 2.216347 1.350960 6.804223 14.329659 13 C 3.612475 2.452747 1.450255 4.662575 12.108322 14 C 4.382993 3.435159 2.503513 3.793188 11.409623 15 C 4.560283 3.371331 2.991784 4.683435 12.124358 16 C 4.471016 3.831239 3.539554 5.684383 13.070282 17 C 5.220149 4.480819 4.555869 6.713962 13.853826 18 C 6.004108 4.787238 5.107890 6.905520 13.752688 19 C 6.026609 4.387595 4.708455 6.119281 12.885296 20 C 5.358722 3.669927 3.701676 5.000120 12.076576 21 C 5.804501 4.649816 3.787776 2.384357 9.958268 22 C 6.770008 5.880173 4.860560 1.343311 8.926259 23 C 8.491498 8.013415 6.826719 2.313927 7.781957 24 C 8.895610 8.058862 7.010008 1.347909 6.873962 25 C 10.317253 9.364855 8.372348 2.448107 5.397736 26 C 11.306322 10.525899 9.453803 3.730325 4.838811 27 C 12.625691 11.748517 10.721883 4.874948 3.514141 28 C 13.041430 11.938542 11.028384 5.078653 2.596096 29 C 12.202454 10.935590 10.124358 4.233881 3.516641 30 C 10.834737 9.615534 8.774495 2.847121 4.839584 31 C 14.445804 13.290448 12.411347 6.479351 1.163915 32 H 2.159130 2.104481 3.141993 9.012440 16.493519 33 H 2.155842 3.241885 2.134481 6.580497 14.010979 34 H 4.203387 4.123841 3.606174 5.927968 13.354271 35 H 6.840478 5.682880 6.115745 7.831230 14.429060 36 H 6.312537 4.805974 4.199509 2.555144 9.749517 37 H 9.205320 8.906618 7.669139 3.349132 7.716418 38 H 11.147822 10.581121 9.424589 4.086728 5.635592 39 H 13.414596 12.646140 11.572154 5.835369 3.497493 40 H 12.702943 11.282600 10.577290 4.870207 3.501808 41 H 10.254269 8.881999 8.146247 2.488847 5.654843 42 H 4.220975 2.515334 2.059834 4.763810 11.973155 43 H 3.992645 3.242037 2.081824 4.524310 11.790173 11 12 13 14 15 11 C 0.000000 12 C 2.104492 0.000000 13 C 3.493452 2.532633 0.000000 14 C 4.374843 3.290646 1.557654 0.000000 15 C 4.262344 3.828010 2.578206 1.577719 0.000000 16 C 4.338632 3.968086 3.580056 2.584192 1.400130 17 C 4.873683 5.002661 4.735607 3.857989 2.404679 18 C 5.367080 5.821442 5.147519 4.391368 2.813689 19 C 5.261052 5.687250 4.483369 3.866744 2.418178 20 C 4.723201 4.779641 3.218393 2.597447 1.399247 21 C 5.725842 4.662952 2.496088 1.481527 2.448482 22 C 6.879804 5.532299 3.564419 2.582393 3.654753 23 C 8.871265 7.190284 5.632122 4.766566 5.914115 24 C 9.068535 7.614506 5.673169 4.817066 5.816453 25 C 10.430236 9.039440 6.990966 6.187617 7.091490 26 C 11.532981 10.002160 8.108971 7.325571 8.308269 27 C 12.799289 11.325599 9.345212 8.586913 9.505109 28 C 13.070988 11.772694 9.608166 8.871275 9.653974 29 C 12.116743 10.975136 8.692575 7.965284 8.636211 30 C 10.775084 9.606203 7.351956 6.590338 7.304044 31 C 14.444866 13.181311 10.981766 10.267893 11.009464 32 H 1.080686 3.147542 4.480961 5.335384 5.021126 33 H 3.163007 1.078602 2.859112 3.388723 4.210006 34 H 4.401306 3.669764 3.789488 2.806127 2.176775 35 H 6.157774 6.780554 6.220074 5.474294 3.896956 36 H 6.006870 5.273093 2.898470 2.192473 2.673855 37 H 9.692694 7.904510 6.542024 5.712647 6.879287 38 H 11.500997 9.833093 8.151091 7.372350 8.449573 39 H 13.658822 12.102589 10.220777 9.471805 10.436499 40 H 12.508992 11.517436 9.145406 8.456256 9.001194 41 H 10.083394 9.076630 6.727447 5.983137 6.567163 42 H 3.766931 3.345837 1.086282 2.181261 2.833659 43 H 4.123851 2.780813 1.090602 2.157511 3.508548 16 17 18 19 20 16 C 0.000000 17 C 1.390046 0.000000 18 C 2.441935 1.401984 0.000000 19 C 2.785633 2.383686 1.381269 0.000000 20 C 2.402850 2.737772 2.390443 1.367733 0.000000 21 C 3.603696 4.729166 5.008905 4.251778 2.965762 22 C 4.593135 5.753281 6.133478 5.468171 4.259794 23 C 6.590622 7.777460 8.319535 7.797819 6.652887 24 C 6.682364 7.759621 8.068523 7.377880 6.272088 25 C 7.993687 8.982606 9.163762 8.404864 7.376609 26 C 9.127483 10.155597 10.427283 9.733470 8.696084 27 C 10.356425 11.322431 11.499509 10.758324 9.777333 28 C 10.588559 11.451568 11.457068 10.623394 9.725070 29 C 9.636238 10.432642 10.326288 9.426134 8.571148 30 C 8.306044 9.158654 9.124392 8.245615 7.321629 31 C 11.951482 12.767240 12.708931 11.853989 11.008467 32 H 4.997101 5.275693 5.636569 5.612597 5.299352 33 H 4.303410 5.476777 6.426389 6.327538 5.333729 34 H 1.081454 2.133215 3.407208 3.866003 3.400873 35 H 3.408146 2.149531 1.087644 2.176487 3.392019 36 H 3.982413 4.888393 4.857537 3.864393 2.634050 37 H 7.456711 8.652516 9.269947 8.814588 7.684351 38 H 9.174581 10.272552 10.683556 10.078751 8.998886 39 H 11.239752 12.231826 12.468140 11.767240 10.774563 40 H 10.042163 10.740107 10.494071 9.532636 8.770364 41 H 7.632647 8.414874 8.270592 7.323641 6.440286 42 H 4.033144 4.996671 5.112209 4.210196 2.970522 43 H 4.457461 5.701597 6.187667 5.520555 4.213907 21 22 23 24 25 21 C 0.000000 22 C 1.385217 0.000000 23 C 3.812801 2.442953 0.000000 24 C 3.543911 2.236368 1.402153 0.000000 25 C 4.823685 3.620541 2.557262 1.476378 0.000000 26 C 6.044807 4.748520 3.021151 2.513662 1.405759 27 C 7.245612 6.008230 4.408021 3.785783 2.427445 28 C 7.441738 6.354729 5.225854 4.277881 2.801642 29 C 6.496058 5.570361 4.981050 3.770614 2.428379 30 C 5.127905 4.184103 3.805455 2.490838 1.406552 31 C 8.824169 7.771251 6.632242 5.710050 4.233822 32 H 6.660400 7.866472 9.915489 10.068720 11.411021 33 H 4.659799 5.281901 6.627606 7.225067 8.671507 34 H 3.945697 4.729954 6.450017 6.767545 8.147046 35 H 6.042635 7.127241 9.265084 8.980651 10.015439 36 H 1.084003 2.087948 4.473626 3.878668 4.936691 37 H 4.857481 3.503750 1.079402 2.236037 2.943709 38 H 6.226876 4.862711 2.713759 2.749362 2.169592 39 H 8.178022 6.894373 5.058125 4.658751 3.408984 40 H 6.975193 6.209867 5.925445 4.637227 3.410458 41 H 4.502665 3.799186 4.084618 2.684234 2.153240 42 H 2.698794 3.887104 6.099373 5.899377 7.089668 43 H 2.755332 3.460716 5.191986 5.355746 6.667736 26 27 28 29 30 26 C 0.000000 27 C 1.387741 0.000000 28 C 2.415671 1.405689 0.000000 29 C 2.799200 2.436420 1.405785 0.000000 30 C 2.424203 2.797662 2.414424 1.387031 0.000000 31 C 3.723932 2.456255 1.432181 2.457604 3.723697 32 H 12.544760 13.794950 14.018880 13.021543 11.694012 33 H 9.521000 10.872847 11.435876 10.748142 9.379691 34 H 9.170410 10.455844 10.826248 9.982988 8.630556 35 H 11.276782 12.303808 12.207051 11.057859 9.909999 36 H 6.267533 7.342281 7.332807 6.239119 4.937436 37 H 2.885592 4.220472 5.273479 5.314570 4.325159 38 H 1.082624 2.128955 3.388961 3.881699 3.413478 39 H 2.147122 1.082862 2.162149 3.417544 3.880515 40 H 3.882306 3.417721 2.162375 1.083115 2.147382 41 H 3.402533 3.879754 3.397701 2.143911 1.082131 42 H 8.293124 9.442900 9.554637 8.537069 7.251178 43 H 7.676039 8.925920 9.287080 8.480229 7.156262 31 32 33 34 35 31 C 0.000000 32 H 15.378920 0.000000 33 H 12.855399 4.177873 0.000000 34 H 12.217246 5.129253 3.795089 0.000000 35 H 13.415978 6.283942 7.409160 4.275563 0.000000 36 H 8.652951 6.848764 5.439687 4.558942 5.838661 37 H 6.606952 10.751975 7.237494 7.211904 10.201815 38 H 4.583221 12.541813 9.249022 9.090087 11.562286 39 H 2.679559 14.673167 11.584475 11.273132 13.274907 40 H 2.681695 13.364316 11.377164 10.486927 11.166669 41 H 4.598562 10.957228 8.961119 8.065961 9.040876 42 H 10.878527 4.610552 3.841446 4.480941 6.147036 43 H 10.662349 5.149495 2.778973 4.495063 7.267961 36 37 38 39 40 36 H 0.000000 37 H 5.550021 0.000000 38 H 6.621374 2.213332 0.000000 39 H 8.340808 4.659105 2.449326 0.000000 40 H 6.561592 6.338420 4.964775 4.312618 0.000000 41 H 4.133929 4.812916 4.307885 4.962614 2.474156 42 H 2.675576 7.071546 8.465447 10.371615 8.874371 43 H 3.299573 6.021094 7.638184 9.743524 9.012124 41 42 43 41 H 0.000000 42 H 6.521201 0.000000 43 H 6.654438 1.778092 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): 0.3131098 0.0579096 0.0545475 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 2788.2823453516 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.003745 0.007842 -0.004199 Rot= 1.000000 -0.000351 0.000205 -0.000273 Ang= -0.06 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= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1727 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2619 1229. Error on total polarization charges = 0.00594 SCF Done: E(RB3LYP) = -1754.73696295 A.U. after 15 cycles NFock= 15 Conv=0.67D-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 0.000916291 -0.000439376 -0.001972867 2 9 0.000090900 0.001178085 0.001472581 3 9 0.002287594 0.002435557 -0.002235059 4 8 0.005440743 0.001352964 0.000578983 5 1 -0.005741797 0.000095261 -0.000527065 6 7 0.000047594 -0.002310495 0.000715866 7 7 -0.000303805 0.003637358 0.001346255 8 7 0.000994157 0.002637550 -0.001081754 9 7 -0.000383686 -0.001151481 0.001221549 10 7 0.000178868 -0.000249124 -0.000680074 11 6 -0.001614485 -0.003436922 0.005920360 12 6 0.001550396 0.000539762 -0.005051181 13 6 -0.000987756 -0.000493911 -0.003171154 14 6 -0.000977647 0.002431311 -0.000001731 15 6 0.000133206 0.000629227 0.000495543 16 6 -0.000329751 0.000187144 0.000629435 17 6 -0.000144675 0.000437607 -0.002050166 18 6 0.000816399 -0.000925869 -0.000383760 19 6 -0.000943287 -0.002034055 -0.000282436 20 6 -0.000331005 -0.000767238 0.000246654 21 6 -0.000442071 -0.001992161 0.002837984 22 6 0.000865805 0.000652444 -0.001317122 23 6 -0.001057532 0.000846923 0.001214761 24 6 0.000173113 -0.000019561 0.000473791 25 6 0.000218862 -0.000361302 -0.000552026 26 6 -0.000151060 0.001896232 -0.000297726 27 6 0.000086564 0.001500141 -0.000972946 28 6 -0.000246480 0.000257822 0.000935648 29 6 0.000090915 -0.002098565 0.000374919 30 6 0.000219549 -0.001240931 -0.000336728 31 6 -0.000387406 0.000471668 0.001549303 32 1 -0.000008151 0.000045993 -0.000148492 33 1 -0.000057927 -0.001026666 -0.000310514 34 1 0.000391227 -0.000824568 -0.000042593 35 1 -0.000403062 0.000188357 -0.000267237 36 1 -0.000695678 -0.001574990 0.000423251 37 1 -0.000267074 -0.000389961 0.000745952 38 1 0.000242296 -0.001056864 -0.000440245 39 1 -0.000210466 -0.000120487 0.000994018 40 1 -0.000193600 0.000642474 0.000548059 41 1 0.000259682 0.000072636 -0.001043642 42 1 -0.000011040 0.001265920 -0.000362817 43 1 0.000885284 -0.000887910 0.000804423 ------------------------------------------------------------------- Cartesian Forces: Max 0.005920360 RMS 0.001480831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006800138 RMS 0.001444218 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= 8.60D-04 DEPred=-3.31D-04 R=-2.60D+00 Trust test=-2.60D+00 RLast= 2.84D-01 DXMaxT set to 1.77D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00899 0.01026 0.01077 0.01079 Eigenvalues --- 0.01360 0.01414 0.01462 0.01496 0.01603 Eigenvalues --- 0.01649 0.01651 0.01733 0.01760 0.01869 Eigenvalues --- 0.01963 0.02020 0.02021 0.02068 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02137 0.02140 Eigenvalues --- 0.02155 0.02162 0.02165 0.02175 0.02226 Eigenvalues --- 0.02245 0.02257 0.02386 0.02406 0.02449 Eigenvalues --- 0.02488 0.03292 0.04290 0.05490 0.06726 Eigenvalues --- 0.06806 0.07469 0.09424 0.12765 0.14270 Eigenvalues --- 0.15982 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16067 Eigenvalues --- 0.16665 0.17741 0.19790 0.22003 0.22075 Eigenvalues --- 0.22192 0.22972 0.23472 0.23591 0.23645 Eigenvalues --- 0.23759 0.24101 0.24692 0.24972 0.24981 Eigenvalues --- 0.24989 0.24991 0.24998 0.24999 0.25000 Eigenvalues --- 0.25448 0.26001 0.26305 0.27206 0.30519 Eigenvalues --- 0.33283 0.34349 0.34577 0.34996 0.35005 Eigenvalues --- 0.35095 0.35348 0.35384 0.35403 0.35540 Eigenvalues --- 0.35614 0.35796 0.35854 0.35919 0.36098 Eigenvalues --- 0.38576 0.40549 0.41111 0.41256 0.41900 Eigenvalues --- 0.42463 0.43171 0.43857 0.44777 0.44857 Eigenvalues --- 0.45550 0.45701 0.46079 0.46301 0.47317 Eigenvalues --- 0.47701 0.48123 0.50095 0.50343 0.51065 Eigenvalues --- 0.52435 0.52969 0.53652 0.54721 0.55286 Eigenvalues --- 0.58455 0.61796 1.25597 RFO step: Lambda=-1.46721124D-04 EMin= 2.30221570D-03 Quartic linear search produced a step of -0.76889. Iteration 1 RMS(Cart)= 0.05445451 RMS(Int)= 0.00136507 Iteration 2 RMS(Cart)= 0.00216739 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00001099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38366 0.00056 0.00597 -0.00216 0.00381 3.38747 R2 3.21217 0.00242 0.01057 -0.00181 0.00875 3.22092 R3 2.56023 -0.00166 -0.00603 0.00142 -0.00460 2.55562 R4 2.60093 0.00107 -0.00773 0.00352 -0.00421 2.59672 R5 1.82047 0.00561 0.00843 0.00024 0.00868 1.82915 R6 2.68437 -0.00139 0.00417 -0.00332 0.00085 2.68522 R7 2.58105 -0.00045 -0.00064 -0.00024 -0.00087 2.58018 R8 2.50532 -0.00448 -0.00526 -0.00089 -0.00615 2.49917 R9 2.57874 -0.00256 -0.00010 -0.00199 -0.00210 2.57665 R10 2.50205 -0.00008 -0.00087 0.00027 -0.00059 2.50145 R11 2.55295 0.00300 0.00476 0.00034 0.00510 2.55804 R12 2.74059 -0.00116 -0.00368 0.00049 -0.00319 2.73740 R13 2.53849 0.00096 -0.00216 0.00154 -0.00062 2.53787 R14 2.54718 0.00002 0.00250 -0.00100 0.00150 2.54868 R15 2.19948 -0.00075 -0.00049 -0.00002 -0.00052 2.19897 R16 2.04220 0.00015 0.00092 -0.00030 0.00062 2.04283 R17 2.03826 0.00071 0.00181 -0.00003 0.00178 2.04004 R18 2.94354 0.00072 -0.00058 0.00185 0.00127 2.94481 R19 2.05277 0.00117 0.00212 -0.00039 0.00173 2.05450 R20 2.06094 0.00148 0.00340 0.00026 0.00367 2.06461 R21 2.98146 0.00096 -0.00037 0.00095 0.00058 2.98204 R22 2.79968 0.00204 0.00134 0.00044 0.00179 2.80146 R23 2.64586 0.00094 0.00135 0.00059 0.00194 2.64781 R24 2.64419 0.00114 -0.00009 0.00045 0.00035 2.64455 R25 2.62681 0.00037 0.00107 -0.00030 0.00078 2.62759 R26 2.04365 0.00084 0.00159 0.00008 0.00166 2.04531 R27 2.64937 -0.00226 0.00026 -0.00215 -0.00189 2.64748 R28 2.61022 -0.00083 -0.00709 0.00229 -0.00480 2.60542 R29 2.05535 0.00051 0.00070 0.00025 0.00095 2.05629 R30 2.58464 0.00032 -0.00270 0.00129 -0.00142 2.58322 R31 2.61768 0.00068 0.00291 -0.00064 0.00227 2.61995 R32 2.04847 -0.00152 -0.00018 -0.00049 -0.00067 2.04780 R33 2.64969 -0.00048 -0.00498 0.00165 -0.00333 2.64636 R34 2.03977 0.00078 0.00154 0.00019 0.00173 2.04150 R35 2.78995 -0.00005 -0.00006 -0.00002 -0.00008 2.78987 R36 2.65650 -0.00042 -0.00071 -0.00007 -0.00078 2.65572 R37 2.65800 -0.00112 -0.00090 -0.00066 -0.00155 2.65644 R38 2.62245 0.00128 0.00085 0.00075 0.00160 2.62405 R39 2.04586 0.00112 0.00270 0.00009 0.00279 2.04865 R40 2.65637 -0.00077 -0.00055 -0.00049 -0.00104 2.65533 R41 2.04631 0.00086 0.00202 0.00009 0.00211 2.04842 R42 2.65655 -0.00040 -0.00052 -0.00015 -0.00067 2.65588 R43 2.70643 0.00092 0.00090 0.00053 0.00144 2.70787 R44 2.62111 0.00152 0.00140 0.00072 0.00212 2.62323 R45 2.04679 0.00073 0.00190 -0.00000 0.00189 2.04869 R46 2.04493 0.00088 0.00165 0.00028 0.00193 2.04686 A1 1.54986 0.00026 -0.00112 0.00095 -0.00020 1.54966 A2 1.91512 -0.00228 -0.01177 0.00010 -0.01166 1.90346 A3 1.79517 -0.00266 -0.00319 -0.00436 -0.00755 1.78761 A4 1.79238 -0.00386 -0.00430 -0.00496 -0.00926 1.78311 A5 1.90946 0.00123 -0.00016 0.00254 0.00237 1.91183 A6 2.11539 -0.00195 -0.00462 -0.00120 -0.00582 2.10957 A7 2.25803 0.00072 0.00472 -0.00128 0.00344 2.26147 A8 1.96176 0.00126 0.00297 0.00055 0.00351 1.96526 A9 2.00227 0.00443 0.00589 0.00576 0.01165 2.01392 A10 2.15512 -0.00223 -0.00351 -0.00266 -0.00617 2.14894 A11 2.12578 -0.00220 -0.00238 -0.00311 -0.00549 2.12029 A12 1.92550 0.00086 0.00176 0.00103 0.00279 1.92829 A13 2.21898 -0.00124 -0.00346 -0.00150 -0.00495 2.21402 A14 2.13871 0.00038 0.00170 0.00047 0.00217 2.14088 A15 1.96567 0.00218 0.00557 0.00077 0.00634 1.97201 A16 1.88030 -0.00092 -0.00407 -0.00084 -0.00491 1.87538 A17 1.90625 -0.00065 0.00132 -0.00165 -0.00033 1.90592 A18 1.91803 -0.00077 -0.00177 0.00013 -0.00164 1.91639 A19 1.88163 -0.00031 -0.00171 0.00096 -0.00074 1.88089 A20 1.91170 0.00046 0.00065 0.00063 0.00128 1.91298 A21 1.83196 0.00231 -0.00079 -0.00065 -0.00142 1.83055 A22 1.95461 -0.00205 -0.00718 -0.00186 -0.00902 1.94559 A23 1.96606 -0.00343 -0.00807 -0.00596 -0.01401 1.95205 A24 1.93084 -0.00221 -0.00077 0.00358 0.00277 1.93361 A25 1.92695 0.00039 0.00964 0.00127 0.01086 1.93780 A26 1.85503 0.00476 0.00711 0.00370 0.01075 1.86579 A27 2.09949 -0.00569 -0.00182 -0.00335 -0.00517 2.09433 A28 2.11863 0.00680 -0.00100 0.00576 0.00476 2.12339 A29 2.06410 -0.00114 0.00241 -0.00234 0.00009 2.06419 A30 2.07776 0.00132 0.00459 0.00010 0.00473 2.08249 A31 2.13073 -0.00091 -0.00125 0.00052 -0.00073 2.13000 A32 2.07361 -0.00040 -0.00390 -0.00049 -0.00439 2.06922 A33 2.06309 0.00071 0.00329 -0.00021 0.00306 2.06615 A34 2.08989 -0.00044 -0.00024 -0.00069 -0.00095 2.08894 A35 2.12925 -0.00029 -0.00345 0.00071 -0.00274 2.12651 A36 2.05663 -0.00060 -0.00907 0.00254 -0.00653 2.05010 A37 2.07448 0.00026 0.00474 -0.00164 0.00309 2.07757 A38 2.15064 0.00035 0.00394 -0.00096 0.00298 2.15362 A39 2.10864 0.00233 0.02115 -0.00547 0.01566 2.12430 A40 2.05734 0.00361 0.00771 0.00025 0.00795 2.06528 A41 2.09901 -0.00204 0.00788 -0.00499 0.00288 2.10189 A42 2.12643 -0.00164 -0.01608 0.00460 -0.01151 2.11492 A43 2.24272 -0.00265 -0.00125 -0.00334 -0.00459 2.23813 A44 2.03463 0.00211 0.00283 0.00129 0.00412 2.03875 A45 2.00582 0.00054 -0.00158 0.00206 0.00048 2.00630 A46 1.96273 -0.00107 -0.00184 -0.00054 -0.00240 1.96033 A47 2.19299 -0.00039 -0.00063 -0.00109 -0.00171 2.19127 A48 2.12605 0.00147 0.00278 0.00173 0.00451 2.13056 A49 1.95082 -0.00026 -0.00095 0.00006 -0.00093 1.94989 A50 2.09612 0.00055 0.00255 0.00009 0.00264 2.09875 A51 2.23617 -0.00029 -0.00159 -0.00004 -0.00163 2.23455 A52 1.99952 -0.00020 0.00094 -0.00089 0.00002 1.99954 A53 2.09633 -0.00054 -0.00358 0.00079 -0.00278 2.09354 A54 2.18732 0.00074 0.00264 0.00007 0.00272 2.19003 A55 2.11883 0.00144 0.00381 0.00072 0.00453 2.12337 A56 2.08596 -0.00063 -0.00099 -0.00055 -0.00154 2.08442 A57 2.07839 -0.00081 -0.00282 -0.00017 -0.00299 2.07540 A58 2.10618 0.00052 0.00180 0.00008 0.00188 2.10806 A59 2.10849 -0.00059 -0.00277 -0.00005 -0.00282 2.10567 A60 2.06851 0.00007 0.00096 -0.00003 0.00093 2.06944 A61 2.08936 0.00061 0.00214 0.00010 0.00224 2.09159 A62 2.09785 0.00026 0.00144 0.00030 0.00173 2.09958 A63 2.09598 -0.00088 -0.00357 -0.00039 -0.00397 2.09201 A64 2.09669 -0.00141 -0.00484 -0.00026 -0.00510 2.09159 A65 2.09236 0.00058 0.00191 0.00019 0.00210 2.09445 A66 2.09414 0.00083 0.00293 0.00007 0.00300 2.09714 A67 2.08833 0.00098 0.00353 0.00018 0.00371 2.09204 A68 2.09586 -0.00096 -0.00398 -0.00032 -0.00430 2.09156 A69 2.09899 -0.00002 0.00046 0.00014 0.00059 2.09958 A70 2.10742 0.00011 0.00019 0.00007 0.00027 2.10769 A71 2.08116 -0.00070 -0.00347 -0.00017 -0.00364 2.07752 A72 2.09460 0.00059 0.00327 0.00010 0.00337 2.09797 A73 3.14057 0.00002 0.00068 -0.00277 -0.00209 3.13848 A74 3.14150 -0.00000 0.00010 -0.00056 -0.00047 3.14104 D1 -0.01175 0.00028 0.00147 0.01114 0.01260 0.00085 D2 3.07315 0.00060 0.00844 0.01303 0.02145 3.09460 D3 0.00686 -0.00032 -0.00234 -0.01239 -0.01474 -0.00789 D4 3.13606 -0.00010 -0.00174 -0.00311 -0.00484 3.13122 D5 -2.93156 0.00107 0.00460 -0.00210 0.00251 -2.92905 D6 -0.83574 -0.00127 -0.00067 0.00080 0.00011 -0.83563 D7 1.25426 0.00102 -0.00215 0.00006 -0.00208 1.25218 D8 0.00144 0.00010 0.00022 0.00269 0.00292 0.00436 D9 3.13649 0.00004 0.00029 0.00056 0.00086 3.13735 D10 -0.00350 -0.00004 -0.00055 -0.00109 -0.00163 -0.00513 D11 3.13919 -0.00012 -0.00311 -0.00075 -0.00386 3.13533 D12 -0.00329 0.00007 -0.00052 0.00221 0.00167 -0.00161 D13 -3.12068 0.00003 0.00160 0.00017 0.00177 -3.11891 D14 0.00114 -0.00010 0.00019 -0.00307 -0.00288 -0.00175 D15 -3.13404 -0.00005 0.00013 -0.00099 -0.00086 -3.13489 D16 0.00448 -0.00001 0.00072 -0.00069 0.00003 0.00451 D17 -3.13816 0.00007 0.00316 -0.00101 0.00215 -3.13601 D18 3.11929 -0.00000 -0.00182 0.00157 -0.00025 3.11905 D19 -0.02334 0.00007 0.00061 0.00126 0.00187 -0.02147 D20 1.80312 -0.00027 -0.00343 0.00127 -0.00216 1.80096 D21 -0.31492 -0.00005 -0.00191 0.00120 -0.00071 -0.31563 D22 -2.39005 0.00029 -0.00108 0.00185 0.00076 -2.38929 D23 -1.30895 -0.00032 -0.00071 -0.00127 -0.00198 -1.31093 D24 2.85620 -0.00010 0.00081 -0.00134 -0.00053 2.85566 D25 0.78107 0.00024 0.00163 -0.00070 0.00093 0.78200 D26 0.01351 -0.00013 -0.00011 -0.00664 -0.00676 0.00675 D27 -3.07388 -0.00037 -0.00668 -0.00834 -0.01504 -3.08891 D28 -0.00840 -0.00013 -0.00175 -0.00302 -0.00477 -0.01317 D29 3.14021 -0.00003 -0.00124 0.00153 0.00027 3.14048 D30 1.11816 0.00031 0.00306 0.00555 0.00861 1.12677 D31 -0.99338 0.00256 0.01251 0.00624 0.01876 -0.97462 D32 -3.04188 -0.00220 -0.00186 -0.00129 -0.00316 -3.04504 D33 -3.06861 0.00005 0.00033 0.00508 0.00542 -3.06320 D34 1.10303 0.00230 0.00978 0.00578 0.01556 1.11860 D35 -0.94547 -0.00245 -0.00458 -0.00176 -0.00635 -0.95182 D36 -0.98605 -0.00002 -0.00091 0.00648 0.00558 -0.98047 D37 -3.09759 0.00223 0.00854 0.00718 0.01573 -3.08186 D38 1.13709 -0.00253 -0.00582 -0.00036 -0.00619 1.13090 D39 -0.11719 0.00095 0.07787 -0.01650 0.06137 -0.05582 D40 3.07230 0.00173 0.08705 -0.01834 0.06872 3.14102 D41 1.91989 0.00114 0.07196 -0.01618 0.05576 1.97565 D42 -1.17380 0.00192 0.08114 -0.01802 0.06310 -1.11070 D43 -2.27108 0.00326 0.08752 -0.01045 0.07708 -2.19400 D44 0.91841 0.00403 0.09670 -0.01229 0.08443 1.00284 D45 0.12807 0.00079 0.00457 -0.00743 -0.00285 0.12522 D46 -3.01970 0.00099 0.01187 -0.00490 0.00697 -3.01274 D47 -1.91366 -0.00020 0.00438 -0.00369 0.00070 -1.91296 D48 1.22174 0.00000 0.01167 -0.00116 0.01052 1.23227 D49 2.27478 -0.00062 -0.00451 -0.01090 -0.01543 2.25935 D50 -0.87300 -0.00041 0.00279 -0.00838 -0.00561 -0.87861 D51 -3.11400 0.00001 0.00481 0.00023 0.00504 -3.10896 D52 -0.02315 0.00024 -0.00671 0.00338 -0.00334 -0.02649 D53 -0.01884 -0.00052 -0.00419 0.00224 -0.00192 -0.02076 D54 3.07201 -0.00029 -0.01571 0.00538 -0.01030 3.06171 D55 0.04596 0.00198 0.01062 0.00484 0.01547 0.06144 D56 -3.12602 -0.00051 -0.00332 -0.00076 -0.00408 -3.13009 D57 -3.04867 0.00287 0.01975 0.00306 0.02284 -3.02583 D58 0.06254 0.00037 0.00581 -0.00254 0.00329 0.06582 D59 3.13483 0.00067 0.00786 0.00424 0.01210 -3.13626 D60 -0.05407 0.00015 -0.00089 -0.00042 -0.00131 -0.05538 D61 0.04230 0.00047 0.01891 0.00117 0.02009 0.06239 D62 3.13659 -0.00006 0.01016 -0.00349 0.00668 -3.13992 D63 -3.10621 -0.00028 -0.00567 -0.00560 -0.01126 -3.11747 D64 0.09119 -0.00032 0.00129 -0.00445 -0.00315 0.08804 D65 0.08340 0.00022 0.00310 -0.00089 0.00221 0.08561 D66 -3.00239 0.00018 0.01006 0.00027 0.01033 -2.99206 D67 -0.03935 -0.00033 -0.00129 0.00058 -0.00070 -0.04005 D68 3.04382 -0.00030 -0.00858 -0.00065 -0.00922 3.03460 D69 3.07751 -0.00248 -0.01756 -0.00455 -0.02206 3.05545 D70 -0.03298 -0.00002 -0.00327 0.00109 -0.00219 -0.03517 D71 0.06781 -0.00009 -0.00184 0.00029 -0.00155 0.06626 D72 -3.13544 0.00018 0.00561 0.00226 0.00788 -3.12757 D73 -3.06768 -0.00029 -0.00903 -0.00220 -0.01123 -3.07891 D74 0.01225 -0.00003 -0.00157 -0.00023 -0.00180 0.01045 D75 -0.00084 0.00034 0.00286 0.01175 0.01461 0.01377 D76 3.13332 0.00022 0.00229 0.00694 0.00921 -3.14065 D77 -3.12881 0.00008 0.00217 0.00154 0.00372 -3.12509 D78 0.00535 -0.00003 0.00160 -0.00328 -0.00168 0.00367 D79 -3.07933 -0.00005 0.00107 -0.00340 -0.00233 -3.08166 D80 0.06213 -0.00006 0.00086 -0.00324 -0.00238 0.05975 D81 0.07008 0.00006 0.00165 0.00167 0.00332 0.07340 D82 -3.07165 0.00006 0.00144 0.00183 0.00327 -3.06837 D83 -3.13950 0.00000 0.00024 0.00005 0.00029 -3.13922 D84 0.00687 0.00002 0.00103 -0.00006 0.00096 0.00783 D85 0.00222 0.00001 0.00045 -0.00012 0.00033 0.00255 D86 -3.13459 0.00002 0.00123 -0.00023 0.00101 -3.13358 D87 3.14005 -0.00001 -0.00040 -0.00021 -0.00061 3.13944 D88 -0.00056 -0.00001 -0.00064 -0.00005 -0.00069 -0.00126 D89 -0.00167 -0.00002 -0.00061 -0.00004 -0.00065 -0.00233 D90 3.14090 -0.00002 -0.00085 0.00011 -0.00074 3.14017 D91 -0.00113 0.00001 0.00000 0.00014 0.00015 -0.00098 D92 -3.14088 0.00001 0.00019 0.00005 0.00024 -3.14064 D93 3.13579 -0.00001 -0.00078 0.00025 -0.00053 3.13526 D94 -0.00396 -0.00001 -0.00059 0.00016 -0.00043 -0.00439 D95 -0.00054 -0.00001 -0.00031 -0.00000 -0.00031 -0.00085 D96 3.14157 0.00000 0.00000 0.00002 0.00003 -3.14159 D97 3.13922 -0.00001 -0.00049 0.00009 -0.00040 3.13881 D98 -0.00185 0.00000 -0.00018 0.00011 -0.00006 -0.00192 D99 0.00108 -0.00000 0.00015 -0.00016 -0.00001 0.00107 D100 -3.14121 0.00001 0.00020 0.00000 0.00021 -3.14101 D101 -3.14103 -0.00001 -0.00016 -0.00018 -0.00035 -3.14138 D102 -0.00014 -0.00000 -0.00011 -0.00002 -0.00013 -0.00028 D103 0.00004 0.00002 0.00031 0.00018 0.00049 0.00053 D104 3.14064 0.00001 0.00055 0.00002 0.00057 3.14122 D105 -3.14085 0.00001 0.00026 0.00002 0.00028 -3.14057 D106 -0.00025 0.00001 0.00050 -0.00014 0.00036 0.00012 Item Value Threshold Converged? Maximum Force 0.006800 0.000002 NO RMS Force 0.001444 0.000001 NO Maximum Displacement 0.328257 0.000006 NO RMS Displacement 0.054760 0.000004 NO Predicted change in Energy=-2.183612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174905 5.331714 7.727437 2 9 0 -0.327276 7.428050 1.369365 3 9 0 2.899785 10.200576 4.802382 4 8 0 2.679288 5.931198 5.020743 5 1 0 1.729166 5.747012 5.004652 6 7 0 5.231224 6.052632 1.643326 7 7 0 4.972465 8.133341 2.520821 8 7 0 4.759652 7.179397 3.471526 9 7 0 1.866540 7.715595 8.760593 10 7 0 -0.059892 9.160678 15.998477 11 6 0 5.248530 7.404281 1.451021 12 6 0 4.916232 5.951452 2.923779 13 6 0 4.392890 7.546677 4.823910 14 6 0 2.878261 7.334461 5.122654 15 6 0 1.987123 8.121157 4.084797 16 6 0 1.189923 7.418474 3.171586 17 6 0 0.440322 8.125042 2.237651 18 6 0 0.407068 9.525560 2.223531 19 6 0 1.229559 10.190036 3.108329 20 6 0 2.015652 9.517854 4.002121 21 6 0 2.524872 7.845379 6.468685 22 6 0 2.181850 7.119675 7.599101 23 6 0 1.738456 5.487252 9.367688 24 6 0 1.627748 6.830053 9.749427 25 6 0 1.267591 7.310580 11.098108 26 6 0 1.080821 6.423301 12.171818 27 6 0 0.739484 6.895028 13.432426 28 6 0 0.578842 8.275035 13.642656 29 6 0 0.765432 9.171252 12.576251 30 6 0 1.106286 8.689305 11.319861 31 6 0 0.226650 8.765676 14.942100 32 1 0 5.478015 7.862680 0.499284 33 1 0 4.790877 5.040738 3.489728 34 1 0 1.178407 6.336895 3.132879 35 1 0 -0.299773 10.030485 1.568181 36 1 0 2.527957 8.921096 6.599519 37 1 0 1.581073 4.607597 9.974750 38 1 0 1.205341 5.355213 12.034127 39 1 0 0.598198 6.203655 14.255255 40 1 0 0.642016 10.236014 12.738612 41 1 0 1.251076 9.375043 10.494016 42 1 0 4.651702 8.593953 4.958917 43 1 0 4.960662 6.934909 5.528909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.147070 0.000000 3 F 5.726012 5.466848 0.000000 4 O 2.817796 4.961104 4.280642 0.000000 5 H 2.790110 4.502239 4.609284 0.967944 0.000000 6 N 6.846693 5.732692 5.711452 4.234863 4.863777 7 N 6.540971 5.469054 3.711467 4.044466 4.731065 8 N 5.311086 5.509787 3.789170 2.878540 3.685926 9 N 2.616369 7.715294 4.786456 4.222690 4.242792 10 N 9.384316 14.733785 11.627279 11.766193 11.649808 11 C 7.289451 5.576455 4.956560 4.638307 5.268848 12 C 5.565436 5.664886 5.064610 3.066201 3.811722 13 C 4.272703 5.850463 3.045161 2.363250 3.219766 14 C 3.360149 4.936741 2.884034 1.420959 1.963248 15 C 4.591849 3.634613 2.381568 2.480122 2.559148 16 C 5.106910 2.355841 3.650098 2.801710 2.538641 17 C 6.399156 1.352378 4.115173 4.191839 3.869424 18 C 7.141888 2.380842 3.649624 5.089874 4.874423 19 C 6.770017 3.616117 2.378987 4.888429 4.856554 20 C 5.605988 4.097316 1.374124 3.787097 3.912339 21 C 2.832922 5.857643 2.909309 2.405093 2.679494 22 C 1.792574 6.723126 4.222442 2.882335 2.969898 23 C 1.704436 8.485701 6.663792 4.469696 4.370771 24 C 2.575431 8.625842 6.119784 4.926878 4.867869 25 C 4.012550 9.859302 7.117043 6.389832 6.307773 26 C 4.705433 10.940076 8.478504 7.344055 7.228138 27 C 6.086977 12.121862 9.490585 8.686094 8.562989 28 C 6.797085 12.335806 9.340499 9.178389 9.073547 29 C 6.343475 11.394168 8.126993 8.440765 8.365604 30 C 5.031985 10.132040 6.926623 7.054104 6.994779 31 C 8.224303 13.649733 10.583878 10.605802 10.493939 32 H 8.340415 5.886200 5.534409 5.657480 6.231233 33 H 4.988603 6.032470 5.650064 2.756036 3.488251 34 H 4.807635 2.562750 4.547353 2.445662 2.038340 35 H 8.132583 2.610163 4.552600 6.131814 5.854406 36 H 3.778956 6.142968 2.237192 3.384513 3.640945 37 H 2.434625 9.254697 7.731352 5.244062 5.101183 38 H 4.414543 10.971906 8.868304 7.189704 7.059846 39 H 6.771905 12.976972 10.518055 9.470025 9.330662 40 H 7.177310 11.750913 8.251213 9.069037 9.008173 41 H 4.985572 9.462623 5.982846 6.622430 6.597295 42 H 4.943827 6.247755 2.382217 3.314288 4.080243 43 H 3.894124 6.745909 3.929330 2.543685 3.482601 6 7 8 9 10 6 N 0.000000 7 N 2.272950 0.000000 8 N 2.198702 1.363502 0.000000 9 N 8.046243 6.982552 6.052424 0.000000 10 N 15.611733 14.423150 13.567534 7.627999 0.000000 11 C 1.365370 1.323711 2.090936 8.060062 15.585016 12 C 1.322504 2.219499 1.353659 6.817713 14.353002 13 C 3.612628 2.446283 1.448569 4.680646 12.136854 14 C 4.391496 3.434157 2.507967 3.795187 11.412771 15 C 4.556727 3.370228 2.991644 4.694900 12.132874 16 C 4.531360 3.904121 3.590278 5.637649 13.004862 17 C 5.253650 4.540989 4.590567 6.689582 13.808804 18 C 5.972466 4.782208 5.099702 6.938242 13.787687 19 C 5.939500 4.310975 4.653753 6.202958 12.995314 20 C 5.283141 3.585230 3.644098 5.090523 12.179820 21 C 5.815700 4.653952 3.797465 2.388113 9.961323 22 C 6.775582 5.882515 4.866776 1.342983 8.929760 23 C 8.496167 8.021234 6.837815 2.313111 7.790730 24 C 8.904958 8.070838 7.024450 1.348703 6.879722 25 C 10.328878 9.379386 8.389068 2.446785 5.403581 26 C 11.323090 10.545657 9.476316 3.731466 4.841258 27 C 12.643901 11.769226 10.745331 4.875409 3.515222 28 C 13.060155 11.959064 11.051311 5.079929 2.596582 29 C 12.214661 10.949341 10.139887 4.229732 3.520355 30 C 10.844467 9.627021 8.787677 2.841822 4.844751 31 C 14.465952 13.312055 12.435372 6.480968 1.163643 32 H 2.155460 2.101297 3.133232 9.017406 16.509942 33 H 2.151054 3.245912 2.138964 6.594590 14.034695 34 H 4.327228 4.242253 3.694565 5.834852 13.229918 35 H 6.813288 5.683589 6.111400 7.860179 14.458477 36 H 6.332424 4.819954 4.218806 2.561434 9.751655 37 H 9.210014 8.915911 7.681761 3.348928 7.727133 38 H 11.165253 10.602463 9.448752 4.089574 5.639011 39 H 13.436833 12.671024 11.599939 5.838319 3.495124 40 H 12.714829 11.295011 10.591351 4.865862 3.503676 41 H 10.257422 8.886080 8.151463 2.477362 5.662480 42 H 4.217499 2.501873 2.055470 4.793889 12.016329 43 H 3.993666 3.238051 2.081587 4.541678 11.822515 11 12 13 14 15 11 C 0.000000 12 C 2.095269 0.000000 13 C 3.482639 2.535572 0.000000 14 C 4.370804 3.301680 1.558327 0.000000 15 C 4.252935 3.825606 2.581478 1.578026 0.000000 16 C 4.408269 4.012349 3.606329 2.581513 1.401159 17 C 4.925154 5.022852 4.758785 3.858990 2.409265 18 C 5.341942 5.796306 5.154098 4.394613 2.816600 19 C 5.163257 5.620606 4.465112 3.863940 2.409907 20 C 4.628909 4.721802 3.195643 2.601325 1.399433 21 C 5.726240 4.676743 2.506791 1.482471 2.459298 22 C 6.876366 5.540778 3.573893 2.581455 3.659401 23 C 8.869568 7.199840 5.650944 4.767772 5.908318 24 C 9.072118 7.627288 5.693881 4.819257 5.821007 25 C 10.436615 9.054251 7.013473 6.188771 7.096569 26 C 11.544158 10.022935 8.137784 7.331556 8.312882 27 C 12.811904 11.347564 9.374357 8.591844 9.509898 28 C 13.084347 11.794334 9.635754 8.874821 9.662277 29 C 12.123989 10.989380 8.711860 7.962033 8.642918 30 C 10.779771 9.617989 7.369175 6.586416 7.310596 31 C 14.459664 13.204245 11.010054 10.271365 11.017972 32 H 1.081017 3.137925 4.469871 5.330411 5.010892 33 H 3.154696 1.079542 2.866734 3.403779 4.207627 34 H 4.531430 3.763460 3.828323 2.800687 2.178018 35 H 6.139572 6.758911 6.228175 5.477475 3.899844 36 H 6.017414 5.294687 2.918869 2.195736 2.693739 37 H 9.691524 7.914886 6.563205 5.715009 6.870337 38 H 11.512957 9.855184 8.182311 7.381365 8.453016 39 H 13.675360 12.128947 10.254446 9.480602 10.442420 40 H 12.515925 11.530713 9.162101 8.451191 9.009464 41 H 10.081632 9.080905 6.735282 5.971871 6.572069 42 H 3.751914 3.345829 1.087197 2.181334 2.843871 43 H 4.114893 2.784935 1.092542 2.158952 3.512061 16 17 18 19 20 16 C 0.000000 17 C 1.390458 0.000000 18 C 2.439566 1.400984 0.000000 19 C 2.772567 2.375958 1.378727 0.000000 20 C 2.403958 2.744985 2.398121 1.366980 0.000000 21 C 3.582624 4.724955 5.032835 4.297353 3.023312 22 C 4.547096 5.726153 6.151007 5.522772 4.326332 23 C 6.513231 7.712361 8.313814 7.845682 6.716539 24 C 6.618604 7.714515 8.086713 7.453336 6.356592 25 C 7.927636 8.936186 9.187206 8.492896 7.468914 26 C 9.055741 10.099199 10.442527 9.816173 8.786018 27 C 10.284052 11.266118 11.518225 10.848236 9.871092 28 C 10.523802 11.406832 11.488678 10.726729 9.825932 29 C 9.576019 10.396485 10.364978 9.533881 8.671729 30 C 8.247204 9.124058 9.161410 8.348451 7.420428 31 C 11.886456 12.722385 12.742526 11.961303 11.110780 32 H 5.072105 5.335644 5.608271 5.502098 5.195905 33 H 4.326860 5.477952 6.398020 6.272457 5.292352 34 H 1.082333 2.131589 3.404330 3.853559 3.402215 35 H 3.407742 2.150964 1.088144 2.176321 3.398243 36 H 3.974787 4.900797 4.900287 3.935029 2.713863 37 H 7.371368 8.575338 9.254515 8.856349 7.744145 38 H 9.099556 10.209219 10.690034 10.151156 9.082803 39 H 11.165735 12.171255 12.483347 11.855117 10.868295 40 H 9.988329 10.712939 10.541673 9.648299 8.872931 41 H 7.579570 8.389719 8.314802 7.430549 6.538323 42 H 4.069425 5.035959 5.134895 4.205142 2.952594 43 H 4.473173 5.716840 6.194531 5.511459 4.204256 21 22 23 24 25 21 C 0.000000 22 C 1.386417 0.000000 23 C 3.818826 2.447305 0.000000 24 C 3.549505 2.239377 1.400391 0.000000 25 C 4.826834 3.621514 2.557459 1.476334 0.000000 26 C 6.052546 4.754676 3.028501 2.516457 1.405347 27 C 7.251515 6.013199 4.416093 3.789158 2.429119 28 C 7.445636 6.358384 5.233717 4.283154 2.807004 29 C 6.492760 5.566618 4.981317 3.770377 2.428821 30 C 5.124305 4.179071 3.803126 2.488977 1.405730 31 C 8.827658 7.775073 6.641363 5.716080 4.239945 32 H 6.659963 7.862834 9.913402 10.072537 11.417861 33 H 4.677069 5.293009 6.638303 7.238153 8.686379 34 H 3.900781 4.644005 6.317308 6.650099 8.025016 35 H 6.063683 7.141657 9.253521 8.993936 10.033645 36 H 1.083649 2.089036 4.480777 3.886484 4.941618 37 H 4.864821 3.509299 1.080318 2.234336 2.943862 38 H 6.238288 4.871997 2.722415 2.751988 2.168748 39 H 8.187674 6.903002 5.069688 4.664208 3.411883 40 H 6.969381 6.204614 5.925880 4.637615 3.411856 41 H 4.490626 3.785969 4.076895 2.678296 2.151094 42 H 2.713515 3.904386 6.129914 5.933348 7.126634 43 H 2.764997 3.470104 5.216756 5.378854 6.692972 26 27 28 29 30 26 C 0.000000 27 C 1.388586 0.000000 28 C 2.417492 1.405140 0.000000 29 C 2.795402 2.432057 1.405432 0.000000 30 C 2.421003 2.795873 2.417684 1.388154 0.000000 31 C 3.727036 2.457934 1.432942 2.460085 3.728299 32 H 12.556081 13.807831 14.032824 13.029733 11.699581 33 H 9.542258 10.895386 11.457917 10.762447 9.391445 34 H 9.039878 10.323993 10.703797 9.868202 8.518550 35 H 11.285165 12.315497 12.233010 11.092816 9.943391 36 H 6.275643 7.347939 7.336363 6.236217 4.935230 37 H 2.893810 4.230382 5.282811 5.316016 4.323781 38 H 1.084101 2.131500 3.391935 3.879377 3.411181 39 H 2.149856 1.083977 2.160154 3.413745 3.879839 40 H 3.879509 3.413658 2.160261 1.084117 2.149584 41 H 3.399527 3.878975 3.402330 2.147809 1.083152 42 H 8.335997 9.486418 9.596729 8.570889 7.282902 43 H 7.709938 8.960218 9.318217 8.500954 7.174206 31 32 33 34 35 31 C 0.000000 32 H 15.394388 0.000000 33 H 12.878826 4.168725 0.000000 34 H 12.093904 5.267872 3.854517 0.000000 35 H 13.443905 6.262967 7.382726 4.275033 0.000000 36 H 8.655566 6.858277 5.463405 4.529567 5.877173 37 H 6.618054 10.750171 7.248860 7.068508 10.179180 38 H 4.587526 12.553714 9.271555 8.955258 11.561123 39 H 2.678387 14.689851 11.611525 11.138296 13.282049 40 H 2.681377 13.372388 11.390601 10.380797 11.211946 41 H 4.605022 10.956684 8.965291 7.963791 9.083242 42 H 10.921287 4.594114 3.847495 4.526865 6.170723 43 H 10.694426 5.140578 2.788363 4.517082 7.276135 36 37 38 39 40 36 H 0.000000 37 H 5.558331 0.000000 38 H 6.633235 2.222867 0.000000 39 H 8.349775 4.672918 2.453953 0.000000 40 H 6.555474 6.340334 4.963451 4.308370 0.000000 41 H 4.123542 4.806981 4.305004 4.962949 2.480007 42 H 2.703496 7.104813 8.510313 10.419516 8.904920 43 H 3.318011 6.050083 7.675658 9.783401 9.029275 41 42 43 41 H 0.000000 42 H 6.543063 0.000000 43 H 6.660899 1.781228 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): 0.3106746 0.0577116 0.0545758 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 2786.9396372225 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.027582 -0.009488 0.004966 Rot= 0.999999 0.000105 -0.000054 -0.001102 Ang= 0.13 deg. B after Tr= 0.022437 -0.016831 0.009054 Rot= 1.000000 0.000455 -0.000247 -0.000769 Ang= 0.11 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= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2650 2510. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1974 1857. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.00595 SCF Done: E(RB3LYP) = -1754.73792158 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.000484220 -0.000120603 -0.000057527 2 9 0.000053772 0.000171984 0.000124373 3 9 0.000323914 -0.000441427 0.000528391 4 8 0.000994222 -0.000164530 -0.000280490 5 1 -0.000918341 -0.000015415 -0.000203581 6 7 -0.000236172 0.000437876 0.000222954 7 7 -0.000248025 -0.000407337 -0.000181534 8 7 -0.000042686 0.000233708 0.000676811 9 7 -0.000198844 -0.000218535 0.000392677 10 7 0.000054163 0.000019152 -0.000167649 11 6 0.000372608 0.000053693 -0.000449932 12 6 0.000110758 -0.000056151 -0.000066935 13 6 -0.000240835 -0.000028421 -0.000342164 14 6 -0.000132540 0.000215138 -0.000336927 15 6 0.000366941 0.000291499 0.000530349 16 6 -0.000279443 -0.000062748 0.000161164 17 6 -0.000084671 0.000131006 -0.000152402 18 6 0.000033214 -0.000298465 -0.000056690 19 6 -0.000144800 -0.000105531 0.000005695 20 6 0.000160968 -0.000502057 -0.000329106 21 6 0.000046634 0.000295301 0.000213022 22 6 0.000465402 0.000076765 -0.000197521 23 6 0.000512065 -0.000018820 0.000232995 24 6 -0.000374471 0.000282571 -0.000189227 25 6 0.000010448 -0.000115794 -0.000083802 26 6 -0.000022263 0.000316129 -0.000009595 27 6 0.000031925 0.000193826 -0.000212940 28 6 -0.000026504 0.000146513 0.000100193 29 6 0.000045248 -0.000357086 -0.000005209 30 6 0.000018585 -0.000094786 0.000002591 31 6 -0.000098961 -0.000070339 0.000317655 32 1 0.000045673 0.000054291 -0.000161321 33 1 -0.000045928 -0.000166448 0.000037378 34 1 0.000079058 -0.000074511 -0.000174834 35 1 -0.000052546 0.000047152 -0.000059660 36 1 -0.000067479 0.000250286 -0.000133546 37 1 -0.000013613 -0.000052201 0.000164992 38 1 0.000047089 -0.000185940 -0.000067924 39 1 -0.000031507 -0.000035216 0.000153262 40 1 -0.000031915 0.000117002 0.000082477 41 1 0.000035721 0.000011682 -0.000150661 42 1 -0.000053196 0.000357710 -0.000087153 43 1 0.000020552 -0.000110925 0.000211353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994222 RMS 0.000250376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001441282 RMS 0.000260368 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= -9.81D-05 DEPred=-2.18D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.10D-01 DXMaxT set to 1.77D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00882 0.01021 0.01078 0.01079 Eigenvalues --- 0.01349 0.01428 0.01489 0.01570 0.01608 Eigenvalues --- 0.01649 0.01677 0.01732 0.01760 0.01892 Eigenvalues --- 0.01968 0.02020 0.02021 0.02072 0.02085 Eigenvalues --- 0.02093 0.02129 0.02130 0.02138 0.02158 Eigenvalues --- 0.02162 0.02166 0.02170 0.02180 0.02236 Eigenvalues --- 0.02245 0.02263 0.02399 0.02410 0.02449 Eigenvalues --- 0.02491 0.03281 0.04287 0.05473 0.06490 Eigenvalues --- 0.07188 0.07669 0.09508 0.12706 0.13584 Eigenvalues --- 0.15976 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16158 Eigenvalues --- 0.16414 0.17332 0.19702 0.22002 0.22172 Eigenvalues --- 0.22273 0.22981 0.23474 0.23605 0.23658 Eigenvalues --- 0.23843 0.24092 0.24714 0.24960 0.24972 Eigenvalues --- 0.24991 0.24998 0.24999 0.25000 0.25222 Eigenvalues --- 0.25792 0.26135 0.26501 0.27323 0.33210 Eigenvalues --- 0.34351 0.34519 0.34810 0.34999 0.35007 Eigenvalues --- 0.35271 0.35365 0.35393 0.35459 0.35566 Eigenvalues --- 0.35649 0.35811 0.35893 0.35972 0.37183 Eigenvalues --- 0.38612 0.40560 0.40990 0.41142 0.41879 Eigenvalues --- 0.43109 0.43563 0.44015 0.44778 0.44860 Eigenvalues --- 0.45434 0.46081 0.46141 0.46639 0.47702 Eigenvalues --- 0.47858 0.48266 0.50231 0.50566 0.51090 Eigenvalues --- 0.52445 0.52994 0.54006 0.54560 0.55524 Eigenvalues --- 0.58502 0.62132 1.25621 RFO step: Lambda=-4.04329448D-05 EMin= 2.30632750D-03 Quartic linear search produced a step of -0.23032. Iteration 1 RMS(Cart)= 0.01055740 RMS(Int)= 0.00002393 Iteration 2 RMS(Cart)= 0.00004364 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38747 0.00021 0.00091 -0.00093 -0.00002 3.38746 R2 3.22092 0.00026 0.00115 -0.00114 0.00001 3.22093 R3 2.55562 -0.00020 -0.00075 0.00089 0.00014 2.55577 R4 2.59672 0.00030 -0.00135 0.00257 0.00122 2.59794 R5 1.82915 0.00091 0.00053 0.00057 0.00110 1.83025 R6 2.68522 0.00020 0.00105 -0.00154 -0.00049 2.68473 R7 2.58018 -0.00018 0.00001 -0.00031 -0.00030 2.57987 R8 2.49917 0.00013 -0.00016 0.00012 -0.00004 2.49913 R9 2.57665 0.00026 0.00045 -0.00057 -0.00012 2.57653 R10 2.50145 0.00007 -0.00012 0.00027 0.00014 2.50159 R11 2.55804 0.00009 0.00025 -0.00009 0.00016 2.55820 R12 2.73740 -0.00012 -0.00037 0.00031 -0.00006 2.73734 R13 2.53787 0.00026 -0.00051 0.00118 0.00067 2.53854 R14 2.54868 -0.00027 0.00040 -0.00099 -0.00059 2.54809 R15 2.19897 -0.00016 -0.00003 -0.00006 -0.00009 2.19888 R16 2.04283 0.00017 0.00013 0.00011 0.00024 2.04307 R17 2.04004 0.00017 0.00013 0.00015 0.00028 2.04032 R18 2.94481 -0.00023 -0.00047 0.00037 -0.00010 2.94471 R19 2.05450 0.00032 0.00024 0.00021 0.00045 2.05495 R20 2.06461 0.00021 0.00017 0.00027 0.00044 2.06505 R21 2.98204 -0.00106 -0.00024 -0.00237 -0.00262 2.97942 R22 2.80146 0.00052 -0.00001 0.00102 0.00101 2.80248 R23 2.64781 0.00018 -0.00004 0.00045 0.00041 2.64821 R24 2.64455 -0.00114 -0.00011 -0.00155 -0.00166 2.64289 R25 2.62759 0.00013 0.00014 0.00000 0.00015 2.62773 R26 2.04531 0.00008 0.00009 0.00005 0.00014 2.04545 R27 2.64748 -0.00016 0.00051 -0.00120 -0.00068 2.64679 R28 2.60542 0.00010 -0.00102 0.00174 0.00073 2.60614 R29 2.05629 0.00009 -0.00001 0.00023 0.00022 2.05652 R30 2.58322 0.00005 -0.00048 0.00081 0.00033 2.58355 R31 2.61995 0.00032 0.00035 -0.00008 0.00027 2.62022 R32 2.04780 0.00023 0.00010 0.00031 0.00041 2.04821 R33 2.64636 0.00000 -0.00072 0.00114 0.00042 2.64677 R34 2.04150 0.00014 0.00006 0.00022 0.00029 2.04179 R35 2.78987 -0.00006 0.00000 -0.00012 -0.00012 2.78974 R36 2.65572 -0.00010 -0.00003 -0.00012 -0.00016 2.65557 R37 2.65644 -0.00011 0.00009 -0.00039 -0.00030 2.65614 R38 2.62405 0.00011 -0.00011 0.00043 0.00032 2.62436 R39 2.04865 0.00020 0.00017 0.00020 0.00037 2.04902 R40 2.65533 -0.00009 0.00007 -0.00031 -0.00024 2.65509 R41 2.04842 0.00014 0.00012 0.00015 0.00027 2.04869 R42 2.65588 -0.00006 -0.00000 -0.00011 -0.00011 2.65577 R43 2.70787 0.00013 -0.00006 0.00039 0.00033 2.70820 R44 2.62323 0.00015 -0.00007 0.00045 0.00038 2.62361 R45 2.04869 0.00013 0.00013 0.00010 0.00023 2.04892 R46 2.04686 0.00013 0.00005 0.00024 0.00029 2.04715 A1 1.54966 0.00010 -0.00029 0.00085 0.00055 1.55021 A2 1.90346 -0.00027 -0.00084 -0.00013 -0.00096 1.90249 A3 1.78761 0.00041 0.00078 -0.00073 0.00005 1.78767 A4 1.78311 0.00043 0.00084 -0.00074 0.00010 1.78321 A5 1.91183 -0.00031 -0.00059 0.00043 -0.00017 1.91166 A6 2.10957 0.00013 -0.00004 0.00010 0.00006 2.10963 A7 2.26147 0.00018 0.00062 -0.00053 0.00010 2.26157 A8 1.96526 0.00030 0.00008 0.00075 0.00083 1.96609 A9 2.01392 -0.00045 -0.00092 0.00089 -0.00003 2.01389 A10 2.14894 0.00020 0.00037 -0.00038 -0.00001 2.14893 A11 2.12029 0.00025 0.00055 -0.00048 0.00007 2.12036 A12 1.92829 -0.00008 -0.00012 0.00017 0.00005 1.92834 A13 2.21402 -0.00001 0.00011 -0.00055 -0.00045 2.21357 A14 2.14088 0.00009 0.00001 0.00039 0.00040 2.14128 A15 1.97201 0.00013 0.00021 0.00018 0.00039 1.97241 A16 1.87538 -0.00008 -0.00009 -0.00087 -0.00096 1.87442 A17 1.90592 0.00006 0.00047 0.00010 0.00057 1.90649 A18 1.91639 -0.00012 -0.00015 -0.00076 -0.00091 1.91548 A19 1.88089 -0.00008 -0.00034 0.00056 0.00022 1.88111 A20 1.91298 0.00008 -0.00010 0.00082 0.00072 1.91370 A21 1.83055 0.00008 0.00009 0.00128 0.00137 1.83191 A22 1.94559 0.00003 -0.00007 0.00069 0.00062 1.94621 A23 1.95205 0.00046 0.00081 0.00236 0.00317 1.95522 A24 1.93361 -0.00020 -0.00087 -0.00078 -0.00165 1.93196 A25 1.93780 -0.00011 0.00039 -0.00136 -0.00098 1.93682 A26 1.86579 -0.00026 -0.00035 -0.00213 -0.00248 1.86330 A27 2.09433 0.00112 0.00064 0.00200 0.00265 2.09697 A28 2.12339 -0.00144 -0.00140 -0.00149 -0.00289 2.12051 A29 2.06419 0.00032 0.00070 -0.00048 0.00023 2.06441 A30 2.08249 -0.00029 0.00029 -0.00113 -0.00084 2.08165 A31 2.13000 0.00022 -0.00021 0.00114 0.00093 2.13093 A32 2.06922 0.00006 -0.00016 -0.00006 -0.00022 2.06900 A33 2.06615 0.00011 0.00028 -0.00016 0.00012 2.06627 A34 2.08894 -0.00010 0.00015 -0.00067 -0.00052 2.08842 A35 2.12651 -0.00001 -0.00040 0.00074 0.00034 2.12685 A36 2.05010 -0.00000 -0.00121 0.00199 0.00077 2.05087 A37 2.07757 0.00001 0.00071 -0.00119 -0.00048 2.07708 A38 2.15362 -0.00000 0.00049 -0.00085 -0.00035 2.15327 A39 2.12430 -0.00011 0.00273 -0.00453 -0.00180 2.12250 A40 2.06528 -0.00094 0.00048 -0.00300 -0.00252 2.06277 A41 2.10189 0.00085 0.00170 -0.00034 0.00136 2.10325 A42 2.11492 0.00009 -0.00217 0.00350 0.00133 2.11625 A43 2.23813 0.00093 0.00068 0.00144 0.00212 2.24025 A44 2.03875 -0.00060 -0.00010 -0.00176 -0.00186 2.03689 A45 2.00630 -0.00032 -0.00058 0.00032 -0.00027 2.00604 A46 1.96033 -0.00033 0.00000 -0.00092 -0.00093 1.95940 A47 2.19127 0.00068 0.00021 0.00136 0.00157 2.19284 A48 2.13056 -0.00035 -0.00021 -0.00030 -0.00050 2.13006 A49 1.94989 -0.00008 -0.00007 -0.00015 -0.00023 1.94966 A50 2.09875 0.00014 0.00016 0.00037 0.00053 2.09928 A51 2.23455 -0.00006 -0.00010 -0.00024 -0.00034 2.23421 A52 1.99954 0.00002 0.00028 -0.00047 -0.00020 1.99934 A53 2.09354 -0.00008 -0.00043 0.00046 0.00003 2.09357 A54 2.19003 0.00007 0.00016 0.00004 0.00021 2.19024 A55 2.12337 0.00016 0.00010 0.00048 0.00058 2.12395 A56 2.08442 -0.00007 0.00006 -0.00037 -0.00031 2.08411 A57 2.07540 -0.00009 -0.00016 -0.00012 -0.00027 2.07512 A58 2.10806 0.00006 0.00011 0.00006 0.00016 2.10822 A59 2.10567 -0.00008 -0.00018 -0.00010 -0.00028 2.10539 A60 2.06944 0.00002 0.00007 0.00004 0.00011 2.06956 A61 2.09159 0.00009 0.00013 0.00014 0.00027 2.09186 A62 2.09958 0.00003 0.00003 0.00021 0.00024 2.09983 A63 2.09201 -0.00012 -0.00016 -0.00035 -0.00051 2.09150 A64 2.09159 -0.00020 -0.00028 -0.00029 -0.00056 2.09103 A65 2.09445 0.00005 0.00009 0.00008 0.00017 2.09463 A66 2.09714 0.00015 0.00019 0.00021 0.00039 2.09753 A67 2.09204 0.00013 0.00020 0.00021 0.00041 2.09245 A68 2.09156 -0.00013 -0.00020 -0.00032 -0.00052 2.09104 A69 2.09958 0.00000 0.00000 0.00011 0.00011 2.09970 A70 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A71 2.07752 -0.00009 -0.00020 -0.00019 -0.00039 2.07714 A72 2.09797 0.00009 0.00020 0.00019 0.00039 2.09836 A73 3.13848 0.00017 0.00069 0.00542 0.00610 3.14459 A74 3.14104 0.00002 0.00014 0.00072 0.00086 3.14189 D1 0.00085 -0.00026 -0.00246 -0.00652 -0.00899 -0.00814 D2 3.09460 -0.00017 -0.00241 -0.00329 -0.00571 3.08889 D3 -0.00789 0.00029 0.00270 0.00686 0.00956 0.00168 D4 3.13122 0.00008 0.00059 0.00239 0.00299 3.13421 D5 -2.92905 0.00023 0.00080 0.00488 0.00568 -2.92337 D6 -0.83563 0.00006 -0.00023 0.00509 0.00486 -0.83077 D7 1.25218 0.00006 -0.00017 0.00445 0.00428 1.25646 D8 0.00436 -0.00012 -0.00061 -0.00207 -0.00268 0.00168 D9 3.13735 -0.00000 -0.00011 0.00039 0.00028 3.13763 D10 -0.00513 0.00005 0.00021 0.00079 0.00100 -0.00413 D11 3.13533 0.00002 -0.00004 0.00022 0.00018 3.13551 D12 -0.00161 -0.00009 -0.00054 -0.00175 -0.00229 -0.00390 D13 -3.11891 -0.00007 0.00007 -0.00174 -0.00167 -3.12058 D14 -0.00175 0.00013 0.00072 0.00240 0.00312 0.00138 D15 -3.13489 0.00001 0.00024 -0.00002 0.00022 -3.13467 D16 0.00451 0.00002 0.00021 0.00062 0.00083 0.00533 D17 -3.13601 0.00005 0.00045 0.00115 0.00161 -3.13441 D18 3.11905 -0.00001 -0.00049 0.00062 0.00013 3.11918 D19 -0.02147 0.00003 -0.00025 0.00116 0.00091 -0.02056 D20 1.80096 -0.00008 -0.00053 -0.00161 -0.00214 1.79882 D21 -0.31563 0.00004 -0.00041 -0.00018 -0.00058 -0.31621 D22 -2.38929 -0.00005 -0.00050 -0.00071 -0.00121 -2.39050 D23 -1.31093 -0.00005 0.00024 -0.00161 -0.00137 -1.31231 D24 2.85566 0.00007 0.00036 -0.00018 0.00018 2.85585 D25 0.78200 -0.00002 0.00027 -0.00072 -0.00044 0.78156 D26 0.00675 0.00016 0.00152 0.00433 0.00585 0.01260 D27 -3.08891 0.00005 0.00146 0.00118 0.00265 -3.08627 D28 -0.01317 0.00006 0.00058 0.00101 0.00158 -0.01159 D29 3.14048 -0.00003 -0.00044 -0.00134 -0.00178 3.13870 D30 1.12677 -0.00013 -0.00107 -0.00153 -0.00260 1.12417 D31 -0.97462 -0.00011 -0.00057 -0.00271 -0.00328 -0.97790 D32 -3.04504 0.00041 0.00017 0.00133 0.00150 -3.04354 D33 -3.06320 -0.00023 -0.00115 -0.00304 -0.00419 -3.06739 D34 1.11860 -0.00021 -0.00066 -0.00422 -0.00487 1.11373 D35 -0.95182 0.00031 0.00009 -0.00018 -0.00009 -0.95191 D36 -0.98047 -0.00024 -0.00156 -0.00215 -0.00371 -0.98418 D37 -3.08186 -0.00022 -0.00106 -0.00333 -0.00439 -3.08625 D38 1.13090 0.00030 -0.00032 0.00071 0.00040 1.13130 D39 -0.05582 0.00018 0.00919 -0.00059 0.00860 -0.04722 D40 3.14102 0.00020 0.01025 -0.00137 0.00888 -3.13328 D41 1.97565 0.00017 0.00871 0.00093 0.00964 1.98529 D42 -1.11070 0.00020 0.00977 0.00016 0.00993 -1.10077 D43 -2.19400 -0.00024 0.00846 -0.00252 0.00594 -2.18805 D44 1.00284 -0.00021 0.00952 -0.00330 0.00623 1.00907 D45 0.12522 0.00010 0.00203 -0.00011 0.00192 0.12714 D46 -3.01274 0.00013 0.00195 0.00187 0.00382 -3.00892 D47 -1.91296 -0.00022 0.00115 -0.00232 -0.00117 -1.91413 D48 1.23227 -0.00020 0.00107 -0.00034 0.00073 1.23300 D49 2.25935 0.00025 0.00220 0.00077 0.00297 2.26232 D50 -0.87861 0.00027 0.00213 0.00275 0.00487 -0.87373 D51 -3.10896 0.00006 0.00028 0.00092 0.00120 -3.10776 D52 -0.02649 -0.00003 -0.00124 -0.00013 -0.00138 -0.02787 D53 -0.02076 -0.00002 -0.00081 0.00163 0.00082 -0.01993 D54 3.06171 -0.00011 -0.00233 0.00058 -0.00175 3.05996 D55 0.06144 -0.00010 -0.00038 -0.00388 -0.00426 0.05718 D56 -3.13009 0.00004 -0.00005 -0.00003 -0.00008 -3.13018 D57 -3.02583 -0.00010 0.00066 -0.00472 -0.00406 -3.02989 D58 0.06582 0.00004 0.00098 -0.00087 0.00012 0.06594 D59 -3.13626 0.00000 -0.00043 0.00117 0.00074 -3.13552 D60 -0.05538 0.00000 0.00003 -0.00058 -0.00055 -0.05592 D61 0.06239 0.00009 0.00104 0.00215 0.00319 0.06558 D62 -3.13992 0.00008 0.00150 0.00039 0.00190 -3.13802 D63 -3.11747 -0.00001 0.00090 -0.00277 -0.00187 -3.11934 D64 0.08804 0.00000 0.00111 -0.00189 -0.00078 0.08726 D65 0.08561 -0.00001 0.00042 -0.00101 -0.00060 0.08502 D66 -2.99206 -0.00000 0.00064 -0.00013 0.00050 -2.99156 D67 -0.04005 0.00002 -0.00022 0.00177 0.00154 -0.03851 D68 3.03460 0.00001 -0.00045 0.00084 0.00039 3.03499 D69 3.05545 0.00005 -0.00018 0.00300 0.00283 3.05827 D70 -0.03517 -0.00004 -0.00048 -0.00086 -0.00134 -0.03650 D71 0.06626 -0.00002 -0.00019 -0.00016 -0.00035 0.06590 D72 -3.12757 0.00008 -0.00013 0.00336 0.00322 -3.12434 D73 -3.07891 -0.00005 -0.00012 -0.00211 -0.00223 -3.08114 D74 0.01045 0.00005 -0.00006 0.00141 0.00135 0.01180 D75 0.01377 -0.00027 -0.00251 -0.00613 -0.00864 0.00513 D76 -3.14065 -0.00017 -0.00144 -0.00363 -0.00507 3.13747 D77 -3.12509 -0.00004 -0.00021 -0.00122 -0.00143 -3.12652 D78 0.00367 0.00006 0.00087 0.00128 0.00214 0.00581 D79 -3.08166 0.00006 0.00086 0.00108 0.00194 -3.07972 D80 0.05975 0.00005 0.00081 0.00083 0.00163 0.06139 D81 0.07340 -0.00005 -0.00027 -0.00154 -0.00181 0.07159 D82 -3.06837 -0.00005 -0.00032 -0.00179 -0.00212 -3.07049 D83 -3.13922 -0.00000 0.00001 -0.00006 -0.00006 -3.13927 D84 0.00783 0.00000 0.00009 -0.00006 0.00003 0.00786 D85 0.00255 0.00001 0.00006 0.00019 0.00025 0.00280 D86 -3.13358 0.00001 0.00014 0.00019 0.00033 -3.13325 D87 3.13944 0.00000 0.00002 0.00007 0.00009 3.13953 D88 -0.00126 0.00000 -0.00003 0.00018 0.00014 -0.00111 D89 -0.00233 -0.00001 -0.00003 -0.00018 -0.00021 -0.00254 D90 3.14017 -0.00000 -0.00008 -0.00007 -0.00015 3.14001 D91 -0.00098 -0.00000 -0.00003 -0.00006 -0.00009 -0.00107 D92 -3.14064 -0.00000 0.00000 -0.00003 -0.00003 -3.14067 D93 3.13526 -0.00001 -0.00011 -0.00006 -0.00017 3.13509 D94 -0.00439 -0.00000 -0.00008 -0.00003 -0.00011 -0.00450 D95 -0.00085 -0.00000 -0.00002 -0.00008 -0.00010 -0.00096 D96 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D97 3.13881 -0.00001 -0.00005 -0.00011 -0.00016 3.13865 D98 -0.00192 -0.00000 -0.00004 -0.00004 -0.00007 -0.00199 D99 0.00107 0.00001 0.00005 0.00009 0.00014 0.00121 D100 -3.14101 0.00000 0.00001 0.00004 0.00005 -3.14095 D101 -3.14138 0.00000 0.00003 0.00002 0.00005 -3.14133 D102 -0.00028 -0.00000 -0.00000 -0.00003 -0.00004 -0.00031 D103 0.00053 -0.00000 -0.00002 0.00004 0.00002 0.00055 D104 3.14122 -0.00000 0.00003 -0.00007 -0.00004 3.14118 D105 -3.14057 0.00000 0.00001 0.00009 0.00011 -3.14046 D106 0.00012 0.00000 0.00007 -0.00002 0.00005 0.00016 Item Value Threshold Converged? Maximum Force 0.001441 0.000002 NO RMS Force 0.000260 0.000001 NO Maximum Displacement 0.034514 0.000006 NO RMS Displacement 0.010554 0.000004 NO Predicted change in Energy=-2.927118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175125 5.322313 7.731780 2 9 0 -0.341756 7.445432 1.377871 3 9 0 2.915089 10.184019 4.810177 4 8 0 2.680112 5.922631 5.012233 5 1 0 1.729478 5.738604 4.990475 6 7 0 5.237197 6.058653 1.639021 7 7 0 4.968047 8.136330 2.520314 8 7 0 4.760090 7.179764 3.469366 9 7 0 1.861704 7.707713 8.758560 10 7 0 -0.064705 9.178942 15.990184 11 6 0 5.249980 7.410609 1.449681 12 6 0 4.922229 5.953557 2.919141 13 6 0 4.391432 7.542810 4.822345 14 6 0 2.877440 7.325404 5.120305 15 6 0 1.987102 8.115755 4.086651 16 6 0 1.181692 7.420092 3.174940 17 6 0 0.434852 8.134459 2.244617 18 6 0 0.411992 9.534850 2.233269 19 6 0 1.241243 10.192592 3.117388 20 6 0 2.025209 9.511494 4.006550 21 6 0 2.523078 7.834755 6.467264 22 6 0 2.181113 7.109925 7.598739 23 6 0 1.748494 5.481167 9.374302 24 6 0 1.627766 6.824884 9.750552 25 6 0 1.266513 7.308590 11.097732 26 6 0 1.086716 6.425206 12.175727 27 6 0 0.744222 6.900498 13.434867 28 6 0 0.575402 8.280233 13.639546 29 6 0 0.755247 9.172476 12.568738 30 6 0 1.097293 8.687110 11.313768 31 6 0 0.221973 8.774418 14.937504 32 1 0 5.477943 7.871884 0.498821 33 1 0 4.800057 5.040784 3.482749 34 1 0 1.163055 6.338673 3.132603 35 1 0 -0.293493 10.045871 1.580994 36 1 0 2.522963 8.910877 6.596587 37 1 0 1.597529 4.602969 9.985360 38 1 0 1.217760 5.357136 12.042492 39 1 0 0.608278 6.212054 14.261236 40 1 0 0.625554 10.237260 12.726819 41 1 0 1.236895 9.369911 10.484403 42 1 0 4.645842 8.591271 4.958421 43 1 0 4.961249 6.932026 5.526909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.156430 0.000000 3 F 5.720095 5.466958 0.000000 4 O 2.830429 4.965804 4.272642 0.000000 5 H 2.808318 4.500465 4.604335 0.968527 0.000000 6 N 6.858585 5.754656 5.697987 4.235061 4.861971 7 N 6.548166 5.475082 3.694745 4.042867 4.726427 8 N 5.319806 5.520305 3.771916 2.878737 3.684470 9 N 2.615844 7.707049 4.778225 4.229808 4.253626 10 N 9.385716 14.717389 11.613868 11.775101 11.663988 11 C 7.299348 5.592306 4.943324 4.637896 5.265620 12 C 5.577323 5.684254 5.049894 3.067422 3.811861 13 C 4.278719 5.854653 3.025842 2.364245 3.220159 14 C 3.365326 4.937959 2.875635 1.420700 1.962806 15 C 4.596263 3.634612 2.379573 2.479266 2.556191 16 C 5.113939 2.356055 3.649378 2.804158 2.534490 17 C 6.406689 1.352453 4.115139 4.194410 3.867288 18 C 7.147567 2.380233 3.650667 5.090691 4.873340 19 C 6.773800 3.616448 2.380624 4.888083 4.856423 20 C 5.607945 4.096473 1.374770 3.784208 3.910277 21 C 2.834155 5.853271 2.901492 2.407902 2.684131 22 C 1.792565 6.721357 4.214837 2.889408 2.981197 23 C 1.704443 8.495316 6.656500 4.482237 4.391420 24 C 2.575415 8.623566 6.111325 4.936918 4.883511 25 C 4.012544 9.852967 7.107689 6.399410 6.322799 26 C 4.706344 10.939612 8.468941 7.355756 7.246545 27 C 6.087968 12.118064 9.480477 8.697394 8.580704 28 C 6.797802 12.324235 9.330396 9.187961 9.088356 29 C 6.343184 11.376362 8.116860 8.447921 8.376794 30 C 5.031324 10.116060 6.916778 7.060949 7.005525 31 C 8.225223 13.636263 10.573675 10.615373 10.508669 32 H 8.350126 5.901143 5.522860 5.656707 6.227104 33 H 5.002378 6.054014 5.636313 2.758829 3.491223 34 H 4.817644 2.562900 4.546489 2.451033 2.032881 35 H 8.138688 2.608807 4.554307 6.133257 5.854018 36 H 3.779874 6.130998 2.228433 3.385925 3.643148 37 H 2.435097 9.269806 7.724416 5.257897 5.124056 38 H 4.415880 10.978489 8.859239 7.202971 7.080841 39 H 6.773511 12.977091 10.508111 9.482632 9.350307 40 H 7.176928 11.727260 8.241239 9.074804 9.017072 41 H 4.984001 9.440588 5.972935 6.626558 6.603959 42 H 4.947933 6.245752 2.356762 3.314910 4.079695 43 H 3.900656 6.752775 3.908444 2.547029 3.486597 6 7 8 9 10 6 N 0.000000 7 N 2.272852 0.000000 8 N 2.198791 1.363439 0.000000 9 N 8.049918 6.982034 6.054332 0.000000 10 N 15.614168 14.417110 13.566364 7.627055 0.000000 11 C 1.365209 1.323787 2.091031 8.061538 15.582013 12 C 1.322482 2.219382 1.353743 6.822219 14.357046 13 C 3.612699 2.446242 1.448538 4.681933 12.134855 14 C 4.392316 3.433394 2.508222 3.796680 11.412542 15 C 4.559131 3.367472 2.991084 4.691370 12.125774 16 C 4.545292 3.908711 3.598524 5.632225 12.995290 17 C 5.266709 4.541571 4.595556 6.682026 13.794242 18 C 5.976594 4.774504 5.097089 6.929611 13.769772 19 C 5.936553 4.298113 4.645783 6.195355 12.978516 20 C 5.276757 3.572152 3.633882 5.085465 12.169052 21 C 5.816606 4.652660 3.797450 2.388219 9.959391 22 C 6.779605 5.883104 4.869057 1.343338 8.929776 23 C 8.505240 8.024498 6.842748 2.312891 7.793018 24 C 8.911343 8.071785 7.027850 1.348392 6.880339 25 C 10.334210 9.378626 8.391284 2.446483 5.404299 26 C 11.330624 10.546075 9.479650 3.731282 4.843440 27 C 12.650593 11.768409 10.747855 4.875265 3.517857 28 C 13.064469 11.956311 11.052385 5.079998 2.596712 29 C 12.216484 10.944959 10.139440 4.229331 3.518332 30 C 10.846581 9.623457 8.787651 2.841238 4.843657 31 C 14.469882 13.308606 12.436061 6.481198 1.163598 32 H 2.155416 2.101514 3.133446 9.018172 16.504899 33 H 2.150926 3.246060 2.139395 6.601561 14.043725 34 H 4.348313 4.252579 3.709380 5.832132 13.224670 35 H 6.818343 5.675603 6.108946 7.850434 14.437060 36 H 6.330853 4.816053 4.216752 2.561053 9.747182 37 H 9.221040 8.920311 7.687642 3.348770 7.730489 38 H 11.174981 10.604737 9.453494 4.089510 5.642269 39 H 13.445100 12.671214 11.603381 5.838451 3.499227 40 H 12.714844 11.289106 10.589764 4.865569 3.499436 41 H 10.257077 8.880875 8.149871 2.476252 5.660765 42 H 4.216902 2.501031 2.054918 4.793031 12.009763 43 H 3.994321 3.238829 2.082144 4.544495 11.823239 11 12 13 14 15 11 C 0.000000 12 C 2.095169 0.000000 13 C 3.482736 2.535676 0.000000 14 C 4.371463 3.302763 1.558274 0.000000 15 C 4.254083 3.827943 2.578820 1.576641 0.000000 16 C 4.419002 4.025888 3.609908 2.582435 1.401374 17 C 4.933694 5.034666 4.759123 3.858806 2.408924 18 C 5.341586 5.799854 5.148541 4.392614 2.815995 19 C 5.156612 5.617684 4.455549 3.861293 2.410193 20 C 4.620654 4.715304 3.184375 2.597255 1.398555 21 C 5.726433 4.678034 2.506339 1.483007 2.456329 22 C 6.878900 5.545226 3.575089 2.583396 3.658428 23 C 8.875966 7.208664 5.652947 4.772025 5.912465 24 C 9.075680 7.634190 5.695655 4.821970 5.820244 25 C 10.438550 9.060338 7.014304 6.190720 7.094084 26 C 11.547808 10.030852 8.138945 7.334578 8.312750 27 C 12.814318 11.354863 9.374979 8.594365 9.508456 28 C 13.084370 11.799805 9.635814 8.876292 9.658041 29 C 12.121891 10.992720 8.711157 7.962069 8.635967 30 C 10.778427 9.621445 7.368809 6.586513 7.304069 31 C 14.458984 13.209493 11.009890 10.272709 11.013198 32 H 1.081146 3.137952 4.470085 5.330982 5.011783 33 H 3.154658 1.079692 2.867338 3.405515 4.211040 34 H 4.547992 3.784873 3.837654 2.804230 2.178825 35 H 6.139377 6.763241 6.222555 5.475626 3.899331 36 H 6.014821 5.293942 2.917313 2.195174 2.686846 37 H 9.699539 7.925223 6.565461 5.720016 6.876496 38 H 11.518819 9.864803 8.184124 7.385479 8.455606 39 H 13.679103 12.137549 10.255526 9.483948 10.442576 40 H 12.511959 11.532652 9.160928 8.450382 9.000394 41 H 10.078191 9.082200 6.734115 5.970339 6.562542 42 H 3.751027 3.345532 1.087433 2.180796 2.838132 43 H 4.115361 2.785566 1.092776 2.159244 3.510144 16 17 18 19 20 16 C 0.000000 17 C 1.390536 0.000000 18 C 2.439545 1.400623 0.000000 19 C 2.773737 2.376532 1.379111 0.000000 20 C 2.403551 2.744060 2.397403 1.367153 0.000000 21 C 3.579199 4.720303 5.027298 4.292339 3.019013 22 C 4.545882 5.724135 6.148033 5.519846 4.323847 23 C 6.520183 7.719975 8.319431 7.848810 6.718100 24 C 6.617547 7.712139 8.082794 7.449143 6.353691 25 C 7.924031 8.930362 9.179605 8.485518 7.464132 26 C 9.056103 10.098189 10.439234 9.811758 8.783018 27 C 10.282386 11.262329 11.511993 10.841370 9.866680 28 C 10.517386 11.396728 11.476233 10.715236 9.818989 29 C 9.565362 10.381118 10.347515 9.518659 8.662494 30 C 8.237292 9.110090 9.145696 8.334737 7.411887 31 C 11.879107 12.710792 12.728391 11.948443 11.103184 32 H 5.081683 5.343174 5.606927 5.494743 5.187857 33 H 4.341476 5.491703 6.404134 6.272142 5.287853 34 H 1.082407 2.131583 3.404180 3.854742 3.402041 35 H 3.407572 2.150437 1.088263 2.176568 3.397832 36 H 3.965995 4.889035 4.887134 3.923063 2.704956 37 H 7.381797 8.587336 9.264117 8.862272 7.747431 38 H 9.104426 10.213952 10.692212 10.150846 9.082237 39 H 11.166652 12.170655 12.480043 11.850345 10.865200 40 H 9.974173 10.692740 10.519200 9.629239 8.861651 41 H 7.565256 8.370405 8.293906 7.412809 6.527179 42 H 4.068513 5.030491 5.122721 4.188666 2.936083 43 H 4.478284 5.719052 6.190194 5.502321 4.193504 21 22 23 24 25 21 C 0.000000 22 C 1.386561 0.000000 23 C 3.819715 2.447986 0.000000 24 C 3.549845 2.240031 1.400613 0.000000 25 C 4.826701 3.622005 2.557733 1.476269 0.000000 26 C 6.052810 4.755562 3.029380 2.516735 1.405265 27 C 7.251527 6.014059 4.417154 3.789531 2.429306 28 C 7.445369 6.359189 5.234809 4.283665 2.807587 29 C 6.491742 5.566696 4.981639 3.770232 2.428852 30 C 5.123277 4.178950 3.803113 2.488560 1.405569 31 C 8.827401 7.776005 6.642665 5.716766 4.240703 32 H 6.659949 7.865018 9.919601 10.075445 11.418860 33 H 4.679555 5.299206 6.649539 7.247882 8.695795 34 H 3.899729 4.645173 6.327468 6.652037 8.024632 35 H 6.057867 7.138397 9.259692 8.989309 10.024701 36 H 1.083865 2.089162 4.480894 3.885902 4.940273 37 H 4.866012 3.510179 1.080469 2.234492 2.944032 38 H 6.239039 4.873116 2.723289 2.752341 2.168668 39 H 8.188138 6.904263 5.071135 4.664889 3.412245 40 H 6.968117 6.204611 5.926280 4.637554 3.412017 41 H 4.488694 3.784990 4.076321 2.677402 2.150835 42 H 2.712020 3.903915 6.129223 5.932404 7.124344 43 H 2.764754 3.471784 5.218162 5.381704 6.695293 26 27 28 29 30 26 C 0.000000 27 C 1.388754 0.000000 28 C 2.417713 1.405014 0.000000 29 C 2.794964 2.431499 1.405372 0.000000 30 C 2.420599 2.795658 2.418091 1.388354 0.000000 31 C 3.727464 2.458097 1.433117 2.460464 3.728977 32 H 12.558897 13.809164 14.031405 13.026063 11.696913 33 H 9.553711 10.906557 11.467444 10.769706 9.398458 34 H 9.043860 10.326069 10.700974 9.860902 8.511811 35 H 11.281072 12.307906 12.218066 11.072182 9.925090 36 H 6.274406 7.346266 7.334438 6.233767 4.932991 37 H 2.894682 4.231532 5.283946 5.316359 4.323784 38 H 1.084296 2.131880 3.392301 3.879133 3.410906 39 H 2.150275 1.084122 2.159848 3.413245 3.879769 40 H 3.879193 3.413122 2.159987 1.084240 2.149934 41 H 3.399180 3.878913 3.402925 2.148352 1.083306 42 H 8.333590 9.483221 9.593079 8.566881 7.279548 43 H 7.712046 8.962148 9.320311 8.502789 7.176226 31 32 33 34 35 31 C 0.000000 32 H 15.392055 0.000000 33 H 12.888378 4.168751 0.000000 34 H 12.090251 5.282594 3.877486 0.000000 35 H 13.426789 6.261533 7.389981 4.274616 0.000000 36 H 8.653558 6.855229 5.464317 4.523799 5.863174 37 H 6.619431 10.758152 7.261668 7.082493 10.189923 38 H 4.588083 12.559039 9.284510 8.963957 11.563350 39 H 2.678111 14.692608 11.624055 11.143171 13.277796 40 H 2.681401 13.366549 11.396608 10.369998 11.185289 41 H 4.605951 10.951823 8.969985 7.952535 9.059233 42 H 10.917246 4.593250 3.848031 4.531844 6.157914 43 H 10.696469 5.141204 2.789511 4.528912 7.271767 36 37 38 39 40 36 H 0.000000 37 H 5.558622 0.000000 38 H 6.632534 2.223687 0.000000 39 H 8.348443 4.674493 2.454624 0.000000 40 H 6.552801 6.340786 4.963329 4.307786 0.000000 41 H 4.120655 4.806541 4.304692 4.963031 2.480818 42 H 2.700435 7.104145 8.508551 10.416571 8.900562 43 H 3.317424 6.051190 7.677683 9.785457 9.031142 41 42 43 41 H 0.000000 42 H 6.539395 0.000000 43 H 6.662646 1.782065 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): 0.3100421 0.0577490 0.0545903 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 2786.9166218954 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.013932 0.005451 -0.001780 Rot= 1.000000 -0.000084 0.000044 0.000528 Ang= -0.06 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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2938 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2862 1273. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73794715 A.U. after 11 cycles NFock= 11 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 0.000277690 -0.000118511 -0.000195806 2 9 0.000133538 0.000129348 0.000122978 3 9 0.000062485 0.000005231 0.000091901 4 8 0.000313850 -0.000195257 0.000183880 5 1 -0.000303549 -0.000000919 -0.000031066 6 7 0.000028276 0.000346071 0.000286896 7 7 0.000203718 -0.000358446 -0.000157355 8 7 -0.000238486 -0.000043597 0.000585054 9 7 0.000072173 -0.000002215 0.000139938 10 7 0.000002512 -0.000170070 -0.000013382 11 6 -0.000064491 0.000213818 -0.000587072 12 6 0.000020448 -0.000137950 0.000002273 13 6 -0.000002860 -0.000001909 -0.000178743 14 6 0.000136096 0.000256018 -0.000306912 15 6 0.000021383 -0.000151077 0.000181479 16 6 -0.000032802 0.000034327 0.000100410 17 6 -0.000168836 -0.000137527 -0.000065309 18 6 0.000059080 0.000127965 0.000047475 19 6 -0.000001169 -0.000228610 -0.000046752 20 6 -0.000098923 0.000111865 -0.000144228 21 6 -0.000155261 0.000049702 0.000234407 22 6 -0.000237734 0.000069732 -0.000065927 23 6 -0.000221719 0.000047660 0.000063412 24 6 0.000164005 0.000034980 -0.000168548 25 6 0.000030239 -0.000105874 -0.000006059 26 6 -0.000039378 0.000107404 0.000074573 27 6 0.000051165 -0.000007606 -0.000204402 28 6 -0.000036602 -0.000098425 0.000152149 29 6 0.000024850 -0.000115884 -0.000082810 30 6 -0.000040790 0.000110153 0.000098758 31 6 0.000016002 0.000326425 -0.000054637 32 1 0.000028834 0.000029709 -0.000073435 33 1 -0.000022454 -0.000051713 0.000029947 34 1 0.000038657 -0.000052256 -0.000116830 35 1 0.000002799 0.000026783 -0.000015374 36 1 0.000020493 0.000011843 0.000001475 37 1 -0.000027838 -0.000000832 0.000042632 38 1 0.000010518 -0.000070042 -0.000023579 39 1 -0.000006048 -0.000028657 0.000038969 40 1 -0.000009557 0.000051531 0.000022026 41 1 0.000012399 -0.000003839 -0.000022712 42 1 -0.000011913 0.000043883 0.000012652 43 1 -0.000010802 -0.000053234 0.000047652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587072 RMS 0.000145932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449751 RMS 0.000092308 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= -2.56D-05 DEPred=-2.93D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 2.9825D-01 1.0735D-01 Trust test= 8.74D-01 RLast= 3.58D-02 DXMaxT set to 1.77D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00856 0.01020 0.01076 0.01079 Eigenvalues --- 0.01320 0.01411 0.01486 0.01538 0.01608 Eigenvalues --- 0.01649 0.01731 0.01758 0.01776 0.01959 Eigenvalues --- 0.02020 0.02021 0.02043 0.02085 0.02093 Eigenvalues --- 0.02099 0.02129 0.02130 0.02132 0.02159 Eigenvalues --- 0.02162 0.02166 0.02173 0.02229 0.02239 Eigenvalues --- 0.02252 0.02306 0.02407 0.02440 0.02449 Eigenvalues --- 0.02615 0.03283 0.04303 0.05463 0.06523 Eigenvalues --- 0.07227 0.08038 0.09504 0.12717 0.13586 Eigenvalues --- 0.15968 0.15976 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16026 Eigenvalues --- 0.16381 0.17091 0.19644 0.22001 0.22096 Eigenvalues --- 0.22892 0.22962 0.23497 0.23609 0.23672 Eigenvalues --- 0.23824 0.23967 0.24831 0.24953 0.24970 Eigenvalues --- 0.24986 0.24995 0.24999 0.25000 0.25339 Eigenvalues --- 0.25991 0.26417 0.27008 0.28129 0.33284 Eigenvalues --- 0.33606 0.34361 0.34412 0.34992 0.35002 Eigenvalues --- 0.35137 0.35344 0.35384 0.35401 0.35540 Eigenvalues --- 0.35616 0.35803 0.35876 0.35931 0.36128 Eigenvalues --- 0.38625 0.40552 0.41140 0.41189 0.41879 Eigenvalues --- 0.43104 0.43306 0.43761 0.44776 0.44858 Eigenvalues --- 0.45327 0.45772 0.46082 0.46169 0.47651 Eigenvalues --- 0.47848 0.48487 0.50250 0.50362 0.51168 Eigenvalues --- 0.52462 0.52862 0.53111 0.54599 0.55203 Eigenvalues --- 0.58360 0.61842 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.32833824D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93077 0.06923 Iteration 1 RMS(Cart)= 0.00354399 RMS(Int)= 0.00001575 Iteration 2 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38746 0.00007 0.00000 0.00014 0.00014 3.38760 R2 3.22093 0.00013 -0.00000 0.00021 0.00021 3.22114 R3 2.55577 -0.00022 -0.00001 -0.00020 -0.00021 2.55556 R4 2.59794 0.00010 -0.00008 0.00069 0.00061 2.59855 R5 1.83025 0.00030 -0.00008 0.00077 0.00069 1.83094 R6 2.68473 0.00018 0.00003 0.00008 0.00012 2.68485 R7 2.57987 -0.00006 0.00002 -0.00021 -0.00019 2.57969 R8 2.49913 0.00014 0.00000 0.00018 0.00019 2.49931 R9 2.57653 0.00031 0.00001 0.00041 0.00041 2.57694 R10 2.50159 -0.00001 -0.00001 0.00005 0.00004 2.50164 R11 2.55820 0.00001 -0.00001 0.00004 0.00003 2.55824 R12 2.73734 -0.00009 0.00000 -0.00017 -0.00017 2.73717 R13 2.53854 -0.00005 -0.00005 0.00020 0.00015 2.53869 R14 2.54809 -0.00017 0.00004 -0.00050 -0.00046 2.54764 R15 2.19888 -0.00007 0.00001 -0.00007 -0.00007 2.19882 R16 2.04307 0.00008 -0.00002 0.00025 0.00024 2.04331 R17 2.04032 0.00006 -0.00002 0.00022 0.00020 2.04052 R18 2.94471 -0.00006 0.00001 -0.00017 -0.00017 2.94454 R19 2.05495 0.00004 -0.00003 0.00023 0.00020 2.05515 R20 2.06505 0.00006 -0.00003 0.00026 0.00023 2.06528 R21 2.97942 -0.00018 0.00018 -0.00141 -0.00123 2.97819 R22 2.80248 0.00008 -0.00007 0.00055 0.00048 2.80295 R23 2.64821 0.00003 -0.00003 0.00021 0.00018 2.64839 R24 2.64289 0.00001 0.00011 -0.00052 -0.00041 2.64248 R25 2.62773 0.00004 -0.00001 0.00012 0.00011 2.62784 R26 2.04545 0.00006 -0.00001 0.00017 0.00016 2.04561 R27 2.64679 0.00003 0.00005 -0.00022 -0.00017 2.64662 R28 2.60614 -0.00016 -0.00005 0.00008 0.00002 2.60617 R29 2.05652 0.00002 -0.00002 0.00012 0.00010 2.05662 R30 2.58355 -0.00012 -0.00002 -0.00004 -0.00007 2.58348 R31 2.62022 -0.00019 -0.00002 -0.00026 -0.00028 2.61994 R32 2.04821 0.00001 -0.00003 0.00014 0.00011 2.04832 R33 2.64677 -0.00002 -0.00003 0.00017 0.00014 2.64692 R34 2.04179 0.00003 -0.00002 0.00015 0.00013 2.04192 R35 2.78974 -0.00002 0.00001 -0.00009 -0.00008 2.78966 R36 2.65557 -0.00005 0.00001 -0.00014 -0.00013 2.65544 R37 2.65614 0.00007 0.00002 0.00002 0.00004 2.65618 R38 2.62436 -0.00008 -0.00002 -0.00003 -0.00005 2.62432 R39 2.04902 0.00007 -0.00003 0.00027 0.00025 2.04927 R40 2.65509 0.00005 0.00002 -0.00000 0.00001 2.65511 R41 2.04869 0.00005 -0.00002 0.00019 0.00017 2.04886 R42 2.65577 -0.00001 0.00001 -0.00006 -0.00005 2.65572 R43 2.70820 -0.00001 -0.00002 0.00009 0.00007 2.70827 R44 2.62361 -0.00007 -0.00003 0.00002 -0.00001 2.62360 R45 2.04892 0.00006 -0.00002 0.00019 0.00017 2.04909 R46 2.04715 0.00002 -0.00002 0.00013 0.00011 2.04726 A1 1.55021 -0.00014 -0.00004 -0.00014 -0.00018 1.55003 A2 1.90249 -0.00010 0.00007 -0.00075 -0.00068 1.90181 A3 1.78767 0.00039 -0.00000 0.00121 0.00120 1.78887 A4 1.78321 0.00041 -0.00001 0.00134 0.00134 1.78455 A5 1.91166 -0.00026 0.00001 -0.00075 -0.00073 1.91093 A6 2.10963 0.00012 -0.00000 0.00037 0.00037 2.11000 A7 2.26157 0.00014 -0.00001 0.00038 0.00037 2.26194 A8 1.96609 -0.00009 -0.00006 -0.00005 -0.00011 1.96598 A9 2.01389 -0.00045 0.00000 -0.00153 -0.00153 2.01236 A10 2.14893 0.00022 0.00000 0.00072 0.00072 2.14965 A11 2.12036 0.00023 -0.00000 0.00080 0.00079 2.12115 A12 1.92834 -0.00009 -0.00000 -0.00028 -0.00028 1.92806 A13 2.21357 0.00005 0.00003 0.00000 0.00003 2.21361 A14 2.14128 0.00004 -0.00003 0.00027 0.00025 2.14152 A15 1.97241 -0.00004 -0.00003 -0.00005 -0.00008 1.97233 A16 1.87442 0.00003 0.00007 -0.00007 -0.00001 1.87442 A17 1.90649 0.00003 -0.00004 0.00023 0.00019 1.90668 A18 1.91548 -0.00000 0.00006 -0.00032 -0.00026 1.91522 A19 1.88111 -0.00003 -0.00002 -0.00019 -0.00020 1.88091 A20 1.91370 0.00001 -0.00005 0.00043 0.00038 1.91408 A21 1.83191 -0.00002 -0.00009 0.00054 0.00044 1.83235 A22 1.94621 0.00009 -0.00004 0.00064 0.00059 1.94680 A23 1.95522 -0.00011 -0.00022 0.00001 -0.00020 1.95502 A24 1.93196 -0.00001 0.00011 -0.00026 -0.00015 1.93181 A25 1.93682 0.00011 0.00007 0.00017 0.00024 1.93706 A26 1.86330 -0.00006 0.00017 -0.00106 -0.00089 1.86242 A27 2.09697 0.00018 -0.00018 0.00129 0.00110 2.09808 A28 2.12051 -0.00015 0.00020 -0.00128 -0.00108 2.11942 A29 2.06441 -0.00003 -0.00002 -0.00005 -0.00006 2.06435 A30 2.08165 -0.00005 0.00006 -0.00042 -0.00036 2.08129 A31 2.13093 0.00009 -0.00006 0.00063 0.00057 2.13150 A32 2.06900 -0.00004 0.00002 -0.00034 -0.00033 2.06868 A33 2.06627 0.00001 -0.00001 0.00006 0.00005 2.06632 A34 2.08842 -0.00003 0.00004 -0.00029 -0.00025 2.08817 A35 2.12685 0.00002 -0.00002 0.00028 0.00026 2.12711 A36 2.05087 -0.00004 -0.00005 0.00021 0.00015 2.05102 A37 2.07708 0.00004 0.00003 -0.00003 0.00000 2.07709 A38 2.15327 0.00000 0.00002 -0.00016 -0.00013 2.15313 A39 2.12250 0.00009 0.00012 -0.00065 -0.00053 2.12197 A40 2.06277 -0.00007 0.00017 -0.00109 -0.00091 2.06185 A41 2.10325 0.00006 -0.00009 0.00047 0.00037 2.10362 A42 2.11625 0.00001 -0.00009 0.00067 0.00057 2.11683 A43 2.24025 -0.00030 -0.00015 -0.00044 -0.00059 2.23966 A44 2.03689 0.00014 0.00013 -0.00008 0.00005 2.03694 A45 2.00604 0.00015 0.00002 0.00052 0.00054 2.00657 A46 1.95940 0.00013 0.00006 0.00010 0.00016 1.95956 A47 2.19284 -0.00018 -0.00011 -0.00011 -0.00022 2.19262 A48 2.13006 0.00005 0.00003 -0.00003 0.00000 2.13007 A49 1.94966 0.00000 0.00002 -0.00005 -0.00003 1.94963 A50 2.09928 0.00004 -0.00004 0.00036 0.00033 2.09961 A51 2.23421 -0.00004 0.00002 -0.00030 -0.00028 2.23393 A52 1.99934 0.00009 0.00001 0.00017 0.00018 1.99952 A53 2.09357 -0.00006 -0.00000 -0.00014 -0.00014 2.09343 A54 2.19024 -0.00003 -0.00001 -0.00004 -0.00005 2.19019 A55 2.12395 0.00001 -0.00004 0.00021 0.00017 2.12412 A56 2.08411 -0.00000 0.00002 -0.00011 -0.00009 2.08402 A57 2.07512 -0.00001 0.00002 -0.00010 -0.00008 2.07504 A58 2.10822 -0.00000 -0.00001 0.00002 0.00001 2.10823 A59 2.10539 -0.00001 0.00002 -0.00014 -0.00012 2.10528 A60 2.06956 0.00002 -0.00001 0.00012 0.00011 2.06967 A61 2.09186 0.00004 -0.00002 0.00021 0.00019 2.09205 A62 2.09983 -0.00002 -0.00002 0.00003 0.00001 2.09984 A63 2.09150 -0.00002 0.00004 -0.00024 -0.00020 2.09129 A64 2.09103 -0.00005 0.00004 -0.00032 -0.00028 2.09075 A65 2.09463 0.00009 -0.00001 0.00033 0.00032 2.09494 A66 2.09753 -0.00004 -0.00003 -0.00001 -0.00004 2.09749 A67 2.09245 0.00002 -0.00003 0.00020 0.00017 2.09262 A68 2.09104 -0.00003 0.00004 -0.00027 -0.00023 2.09081 A69 2.09970 0.00000 -0.00001 0.00007 0.00006 2.09976 A70 2.10768 -0.00000 0.00000 -0.00001 -0.00001 2.10768 A71 2.07714 -0.00002 0.00003 -0.00020 -0.00018 2.07696 A72 2.09836 0.00002 -0.00003 0.00021 0.00018 2.09855 A73 3.14459 -0.00034 -0.00042 -0.01419 -0.01461 3.12998 A74 3.14189 -0.00003 -0.00006 -0.00108 -0.00114 3.14075 D1 -0.00814 0.00012 0.00062 0.00352 0.00414 -0.00399 D2 3.08889 0.00006 0.00040 0.00230 0.00269 3.09158 D3 0.00168 -0.00012 -0.00066 -0.00336 -0.00402 -0.00234 D4 3.13421 -0.00004 -0.00021 -0.00121 -0.00142 3.13279 D5 -2.92337 0.00003 -0.00039 0.00275 0.00236 -2.92102 D6 -0.83077 0.00005 -0.00034 0.00310 0.00277 -0.82800 D7 1.25646 -0.00004 -0.00030 0.00220 0.00190 1.25836 D8 0.00168 0.00008 0.00019 0.00169 0.00188 0.00355 D9 3.13763 -0.00001 -0.00002 -0.00046 -0.00048 3.13715 D10 -0.00413 -0.00003 -0.00007 -0.00070 -0.00077 -0.00490 D11 3.13551 -0.00004 -0.00001 -0.00110 -0.00111 3.13440 D12 -0.00390 0.00006 0.00016 0.00134 0.00150 -0.00240 D13 -3.12058 0.00004 0.00012 0.00105 0.00117 -3.11941 D14 0.00138 -0.00008 -0.00022 -0.00191 -0.00212 -0.00074 D15 -3.13467 0.00001 -0.00002 0.00021 0.00019 -3.13448 D16 0.00533 -0.00002 -0.00006 -0.00041 -0.00047 0.00486 D17 -3.13441 -0.00001 -0.00011 -0.00003 -0.00014 -3.13455 D18 3.11918 -0.00000 -0.00001 -0.00009 -0.00010 3.11908 D19 -0.02056 -0.00000 -0.00006 0.00029 0.00022 -0.02034 D20 1.79882 0.00001 0.00015 -0.00035 -0.00020 1.79862 D21 -0.31621 0.00002 0.00004 0.00014 0.00018 -0.31604 D22 -2.39050 -0.00002 0.00008 -0.00045 -0.00037 -2.39087 D23 -1.31231 0.00001 0.00010 -0.00068 -0.00058 -1.31289 D24 2.85585 0.00001 -0.00001 -0.00020 -0.00021 2.85564 D25 0.78156 -0.00003 0.00003 -0.00079 -0.00076 0.78080 D26 0.01260 -0.00009 -0.00041 -0.00270 -0.00311 0.00949 D27 -3.08627 -0.00002 -0.00018 -0.00152 -0.00171 -3.08798 D28 -0.01159 -0.00000 -0.00011 0.00011 0.00000 -0.01159 D29 3.13870 0.00003 0.00012 0.00094 0.00107 3.13977 D30 1.12417 0.00005 0.00018 -0.00092 -0.00074 1.12343 D31 -0.97790 -0.00004 0.00023 -0.00186 -0.00164 -0.97954 D32 -3.04354 -0.00003 -0.00010 -0.00048 -0.00059 -3.04412 D33 -3.06739 0.00006 0.00029 -0.00127 -0.00098 -3.06837 D34 1.11373 -0.00003 0.00034 -0.00221 -0.00187 1.11185 D35 -0.95191 -0.00002 0.00001 -0.00083 -0.00083 -0.95274 D36 -0.98418 0.00006 0.00026 -0.00105 -0.00079 -0.98498 D37 -3.08625 -0.00004 0.00030 -0.00199 -0.00169 -3.08794 D38 1.13130 -0.00002 -0.00003 -0.00061 -0.00064 1.13066 D39 -0.04722 -0.00007 -0.00060 0.00132 0.00072 -0.04649 D40 -3.13328 -0.00005 -0.00061 0.00226 0.00165 -3.13164 D41 1.98529 -0.00004 -0.00067 0.00222 0.00155 1.98684 D42 -1.10077 -0.00003 -0.00069 0.00316 0.00247 -1.09830 D43 -2.18805 0.00005 -0.00041 0.00161 0.00120 -2.18685 D44 1.00907 0.00006 -0.00043 0.00255 0.00212 1.01119 D45 0.12714 -0.00002 -0.00013 -0.00089 -0.00103 0.12611 D46 -3.00892 -0.00002 -0.00026 -0.00023 -0.00049 -3.00941 D47 -1.91413 -0.00001 0.00008 -0.00169 -0.00161 -1.91574 D48 1.23300 -0.00001 -0.00005 -0.00102 -0.00107 1.23193 D49 2.26232 -0.00002 -0.00021 -0.00080 -0.00101 2.26131 D50 -0.87373 -0.00002 -0.00034 -0.00014 -0.00048 -0.87421 D51 -3.10776 0.00001 -0.00008 0.00068 0.00060 -3.10716 D52 -0.02787 -0.00004 0.00010 -0.00166 -0.00157 -0.02943 D53 -0.01993 -0.00001 -0.00006 -0.00027 -0.00033 -0.02026 D54 3.05996 -0.00006 0.00012 -0.00262 -0.00249 3.05747 D55 0.05718 -0.00002 0.00029 -0.00204 -0.00175 0.05543 D56 -3.13018 -0.00001 0.00001 -0.00092 -0.00091 -3.13109 D57 -3.02989 -0.00001 0.00028 -0.00116 -0.00088 -3.03077 D58 0.06594 -0.00001 -0.00001 -0.00003 -0.00004 0.06590 D59 -3.13552 -0.00002 -0.00005 -0.00039 -0.00044 -3.13596 D60 -0.05592 0.00002 0.00004 0.00062 0.00066 -0.05527 D61 0.06558 0.00002 -0.00022 0.00183 0.00161 0.06719 D62 -3.13802 0.00006 -0.00013 0.00285 0.00271 -3.13530 D63 -3.11934 0.00003 0.00013 0.00044 0.00057 -3.11878 D64 0.08726 0.00001 0.00005 0.00014 0.00020 0.08746 D65 0.08502 -0.00001 0.00004 -0.00060 -0.00056 0.08446 D66 -2.99156 -0.00003 -0.00003 -0.00090 -0.00093 -2.99249 D67 -0.03851 -0.00000 -0.00011 0.00028 0.00017 -0.03834 D68 3.03499 0.00001 -0.00003 0.00059 0.00056 3.03556 D69 3.05827 0.00002 -0.00020 0.00114 0.00095 3.05922 D70 -0.03650 0.00002 0.00009 0.00003 0.00013 -0.03637 D71 0.06590 0.00003 0.00002 0.00087 0.00089 0.06679 D72 -3.12434 -0.00004 -0.00022 -0.00047 -0.00070 -3.12504 D73 -3.08114 0.00002 0.00015 0.00021 0.00036 -3.08078 D74 0.01180 -0.00004 -0.00009 -0.00113 -0.00122 0.01057 D75 0.00513 0.00010 0.00060 0.00266 0.00325 0.00839 D76 3.13747 0.00007 0.00035 0.00177 0.00212 3.13959 D77 -3.12652 0.00001 0.00010 0.00030 0.00040 -3.12612 D78 0.00581 -0.00002 -0.00015 -0.00058 -0.00073 0.00508 D79 -3.07972 -0.00003 -0.00013 -0.00105 -0.00119 -3.08091 D80 0.06139 -0.00002 -0.00011 -0.00090 -0.00102 0.06037 D81 0.07159 0.00001 0.00013 -0.00013 -0.00000 0.07158 D82 -3.07049 0.00001 0.00015 0.00002 0.00017 -3.07032 D83 -3.13927 0.00000 0.00000 0.00006 0.00007 -3.13921 D84 0.00786 0.00000 -0.00000 0.00010 0.00010 0.00796 D85 0.00280 -0.00000 -0.00002 -0.00008 -0.00010 0.00270 D86 -3.13325 -0.00000 -0.00002 -0.00004 -0.00007 -3.13332 D87 3.13953 -0.00000 -0.00001 -0.00010 -0.00011 3.13942 D88 -0.00111 -0.00001 -0.00001 -0.00018 -0.00019 -0.00130 D89 -0.00254 0.00000 0.00001 0.00004 0.00006 -0.00248 D90 3.14001 -0.00000 0.00001 -0.00004 -0.00002 3.13999 D91 -0.00107 0.00000 0.00001 0.00005 0.00006 -0.00101 D92 -3.14067 0.00000 0.00000 0.00005 0.00005 -3.14062 D93 3.13509 0.00000 0.00001 0.00001 0.00003 3.13512 D94 -0.00450 0.00000 0.00001 0.00000 0.00001 -0.00449 D95 -0.00096 0.00000 0.00001 0.00002 0.00002 -0.00093 D96 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13865 0.00000 0.00001 0.00003 0.00004 3.13869 D98 -0.00199 0.00000 0.00001 0.00001 0.00001 -0.00198 D99 0.00121 -0.00000 -0.00001 -0.00006 -0.00007 0.00115 D100 -3.14095 -0.00000 -0.00000 -0.00002 -0.00002 -3.14098 D101 -3.14133 -0.00000 -0.00000 -0.00004 -0.00004 -3.14137 D102 -0.00031 0.00000 0.00000 0.00000 0.00001 -0.00031 D103 0.00055 0.00000 -0.00000 0.00003 0.00003 0.00058 D104 3.14118 0.00000 0.00000 0.00011 0.00011 3.14129 D105 -3.14046 -0.00000 -0.00001 -0.00001 -0.00002 -3.14048 D106 0.00016 0.00000 -0.00000 0.00007 0.00006 0.00023 Item Value Threshold Converged? Maximum Force 0.000450 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.026325 0.000006 NO RMS Displacement 0.003545 0.000004 NO Predicted change in Energy=-6.643168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179268 5.323308 7.732113 2 9 0 -0.345673 7.445615 1.382453 3 9 0 2.918098 10.181003 4.810377 4 8 0 2.683214 5.922301 5.014084 5 1 0 1.732292 5.737952 4.991337 6 7 0 5.238063 6.057797 1.639025 7 7 0 4.965885 8.135248 2.516920 8 7 0 4.760435 7.180163 3.468322 9 7 0 1.864550 7.708797 8.758957 10 7 0 -0.068828 9.165011 15.994183 11 6 0 5.246798 7.409195 1.446215 12 6 0 4.924795 5.953502 2.919729 13 6 0 4.392424 7.544868 4.820934 14 6 0 2.879129 7.325460 5.120500 15 6 0 1.987189 8.114277 4.088045 16 6 0 1.179835 7.418838 3.177739 17 6 0 0.432456 8.133870 2.248277 18 6 0 0.411507 9.534191 2.235904 19 6 0 1.242635 10.191646 3.118493 20 6 0 2.026646 9.509704 4.006915 21 6 0 2.524813 7.835736 6.467399 22 6 0 2.183275 7.110985 7.598869 23 6 0 1.747445 5.482098 9.373401 24 6 0 1.628913 6.825940 9.750192 25 6 0 1.266813 7.309607 11.097110 26 6 0 1.083738 6.426217 12.174462 27 6 0 0.740419 6.901696 13.433278 28 6 0 0.573928 8.281642 13.638500 29 6 0 0.756987 9.173819 12.568218 30 6 0 1.099890 8.688370 11.313519 31 6 0 0.219638 8.776207 14.936119 32 1 0 5.472790 7.869438 0.494242 33 1 0 4.805147 5.041050 3.484600 34 1 0 1.161260 6.337386 3.134152 35 1 0 -0.293833 10.045724 1.583780 36 1 0 2.524007 8.912014 6.595919 37 1 0 1.594404 4.604022 9.984240 38 1 0 1.212913 5.357832 12.040873 39 1 0 0.601962 6.213162 14.259272 40 1 0 0.629073 10.238855 12.726676 41 1 0 1.242078 9.371164 10.484513 42 1 0 4.644910 8.594175 4.954892 43 1 0 4.963716 6.936114 5.526248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155256 0.000000 3 F 5.716608 5.466737 0.000000 4 O 2.828504 4.968238 4.270036 0.000000 5 H 2.807769 4.500900 4.602128 0.968893 0.000000 6 N 6.857217 5.759339 5.695660 4.235166 4.861144 7 N 6.547555 5.474967 3.693033 4.042715 4.725028 8 N 5.318858 5.522106 3.768337 2.878618 3.683639 9 N 2.616107 7.705009 4.776300 4.229167 4.254020 10 N 9.384797 14.715149 11.620304 11.775036 11.664107 11 C 7.298848 5.592954 4.941999 4.638158 5.264285 12 C 5.576209 5.689240 5.047093 3.067895 3.811836 13 C 4.278825 5.855132 3.020423 2.364620 3.220292 14 C 3.364363 4.938297 2.872598 1.420762 1.962676 15 C 4.594087 3.634499 2.379014 2.479266 2.554962 16 C 5.111989 2.356044 3.649194 2.805697 2.533718 17 C 6.404925 1.352343 4.115037 4.196026 3.867089 18 C 7.145965 2.379884 3.650928 5.091629 4.873224 19 C 6.772258 3.616247 2.381126 4.888337 4.856202 20 C 5.605917 4.095872 1.375093 3.783508 3.909200 21 C 2.833937 5.852227 2.898391 2.407997 2.684687 22 C 1.792640 6.719478 4.211966 2.888602 2.981246 23 C 1.704556 8.490688 6.653669 4.480300 4.389553 24 C 2.575546 8.619863 6.109028 4.935467 4.882736 25 C 4.012626 9.848511 7.105960 6.397970 6.321964 26 C 4.706491 10.933885 8.467174 7.354133 7.245110 27 C 6.088094 12.111888 9.478954 8.695775 8.579306 28 C 6.798108 12.318900 9.329441 9.186737 9.087662 29 C 6.343283 11.372066 8.115967 8.446755 8.376487 30 C 5.031418 10.112376 6.915539 7.059811 7.005346 31 C 8.225593 13.630551 10.572880 10.614178 10.507988 32 H 8.349661 5.901107 5.522572 5.657035 6.225626 33 H 5.001627 6.060685 5.633627 2.760166 3.492615 34 H 4.817254 2.562707 4.546383 2.454136 2.033355 35 H 8.137532 2.608407 4.554748 6.134526 5.854359 36 H 3.780025 6.129079 2.225713 3.386138 3.643647 37 H 2.435471 9.264410 7.721641 5.256027 5.121903 38 H 4.415931 10.972235 8.857240 7.201123 7.078856 39 H 6.773739 12.970328 10.506658 9.481019 9.348695 40 H 7.177143 11.723639 8.240799 9.073931 9.017245 41 H 4.983892 9.438019 5.971658 6.625491 6.604205 42 H 4.948830 6.243991 2.349635 3.315217 4.079544 43 H 3.901299 6.754276 3.902093 2.547708 3.487667 6 7 8 9 10 6 N 0.000000 7 N 2.271692 0.000000 8 N 2.198672 1.363658 0.000000 9 N 8.049834 6.983063 6.054455 0.000000 10 N 15.616928 14.423778 13.570505 7.629351 0.000000 11 C 1.365111 1.323811 2.092348 8.062603 15.587885 12 C 1.322580 2.219000 1.353760 6.822225 14.359367 13 C 3.612621 2.446608 1.448448 4.682418 12.139568 14 C 4.392290 3.433502 2.508011 3.796668 11.415401 15 C 4.560153 3.367715 2.991241 4.690082 12.127958 16 C 4.548548 3.909488 3.600292 5.630533 12.994980 17 C 5.270211 4.541382 4.596680 6.679861 13.793639 18 C 5.978062 4.772669 5.096418 6.927742 13.771610 19 C 5.936411 4.295725 4.643956 6.194042 12.982962 20 C 5.275961 3.570482 3.631866 5.084432 12.173924 21 C 5.816871 4.653474 3.797663 2.388158 9.962608 22 C 6.779430 5.883727 4.869082 1.343417 8.931533 23 C 8.505082 8.025515 6.843354 2.312886 7.790857 24 C 8.911063 8.072787 7.028072 1.348150 6.880479 25 C 10.334081 9.380004 8.391696 2.446140 5.404422 26 C 11.330913 10.547984 9.480686 3.730999 4.839387 27 C 12.650905 11.770433 10.748881 4.874871 3.512222 28 C 13.064726 11.958272 11.053173 5.079744 2.596674 29 C 12.216256 10.946326 10.139545 4.228883 3.524100 30 C 10.846208 9.624553 8.787571 2.840784 4.847856 31 C 14.470213 13.310680 12.436904 6.480928 1.163563 32 H 2.155845 2.102102 3.134916 9.019463 16.511699 33 H 2.151125 3.245967 2.139642 6.601728 14.044655 34 H 4.351310 4.253052 3.711604 5.832136 13.224559 35 H 6.819713 5.673209 6.108074 7.848758 14.439043 36 H 6.331150 4.817091 4.216964 2.561513 9.752649 37 H 9.221298 8.921733 7.688787 3.348720 7.725825 38 H 11.175429 10.606815 9.454863 4.089332 5.636145 39 H 13.445750 12.673637 11.604852 5.838195 3.489024 40 H 12.714561 11.290360 10.589659 4.865223 3.509531 41 H 10.256167 8.881260 8.149004 2.475577 5.667224 42 H 4.216636 2.501469 2.054913 4.794289 12.017118 43 H 3.994647 3.239441 2.082292 4.544478 11.826756 11 12 13 14 15 11 C 0.000000 12 C 2.096180 0.000000 13 C 3.483833 2.535833 0.000000 14 C 4.371869 3.303092 1.558186 0.000000 15 C 4.254581 3.829288 2.578083 1.575992 0.000000 16 C 4.420233 4.029702 3.610637 2.582758 1.401468 17 C 4.934202 5.038448 4.758869 3.858678 2.408802 18 C 5.340343 5.801613 5.146599 4.391872 2.815911 19 C 5.154791 5.617800 4.452517 3.860202 2.410364 20 C 4.619383 4.714638 3.181213 2.595712 1.398340 21 C 5.727428 4.678535 2.506675 1.483259 2.455188 22 C 6.879626 5.545273 3.575684 2.583123 3.656628 23 C 8.876905 7.208860 5.654722 4.771358 5.909385 24 C 9.076636 7.634083 5.696616 4.821474 5.817911 25 C 10.439827 9.060321 7.015353 6.190289 7.091786 26 C 11.549571 10.031314 8.140832 7.334197 8.309988 27 C 12.816189 11.355299 9.376742 8.593948 9.505692 28 C 13.086203 11.800099 9.637075 8.876067 9.655906 29 C 12.123170 10.992471 8.711503 7.961685 8.634197 30 C 10.779463 9.621077 7.368991 6.586099 7.302353 31 C 14.460933 13.209838 11.011145 10.272485 11.011044 32 H 1.081271 3.139123 4.471331 5.331534 5.012462 33 H 3.155658 1.079798 2.867966 3.406500 4.213046 34 H 4.548575 3.789134 3.839749 2.805876 2.179315 35 H 6.137492 6.764992 6.220487 5.475025 3.899345 36 H 6.015938 5.294427 2.917300 2.195478 2.685887 37 H 9.700869 7.925902 6.567893 5.719503 6.873230 38 H 11.520725 9.865504 8.186570 7.385079 8.452512 39 H 13.681353 12.138350 10.257839 9.483662 10.439681 40 H 12.513160 11.532290 9.160848 8.450121 8.999126 41 H 10.078589 9.081233 6.733214 5.969714 6.561232 42 H 3.751968 3.345651 1.087538 2.180607 2.836407 43 H 4.117112 2.785854 1.092896 2.159103 3.509446 16 17 18 19 20 16 C 0.000000 17 C 1.390592 0.000000 18 C 2.439692 1.400532 0.000000 19 C 2.774152 2.376575 1.379125 0.000000 20 C 2.403402 2.743569 2.397030 1.367118 0.000000 21 C 3.578356 4.718880 5.025570 4.290625 3.017337 22 C 4.544013 5.721931 6.145932 5.518065 4.322097 23 C 6.516086 7.715470 8.315530 7.845925 6.715559 24 C 6.614404 7.708497 8.079680 7.446920 6.351852 25 C 7.920602 8.926220 9.176126 8.483222 7.462482 26 C 9.051826 10.093037 10.434861 9.808887 8.780991 27 C 10.277968 11.256880 11.507363 10.838394 9.864706 28 C 10.513757 11.392061 11.472334 10.712882 9.817636 29 C 9.562419 10.377283 10.344368 9.516782 8.661453 30 C 8.234623 9.106676 9.142886 8.332986 7.410798 31 C 11.875350 12.705874 12.724261 11.945973 11.101838 32 H 5.082682 5.343363 5.605477 5.493046 5.187027 33 H 4.346369 5.496767 6.407154 6.273289 5.287887 34 H 1.082490 2.131498 3.404194 3.855151 3.402089 35 H 3.407775 2.150404 1.088318 2.176550 3.397576 36 H 3.964886 4.886930 4.884617 3.920697 2.703247 37 H 7.377230 8.582254 9.259726 8.859107 7.744739 38 H 9.099670 10.208351 10.687452 10.147685 9.079906 39 H 11.161898 12.164779 12.475050 11.847183 10.863137 40 H 9.971863 10.689550 10.516662 9.627869 8.861101 41 H 7.563359 8.367914 8.291923 7.411575 6.526410 42 H 4.067730 5.028162 5.118420 4.183270 2.931238 43 H 4.479539 5.719443 6.188616 5.499292 4.190241 21 22 23 24 25 21 C 0.000000 22 C 1.386412 0.000000 23 C 3.819523 2.447894 0.000000 24 C 3.549515 2.239813 1.400689 0.000000 25 C 4.826345 3.621746 2.557727 1.476224 0.000000 26 C 6.052603 4.755412 3.029490 2.516759 1.405198 27 C 7.251205 6.013815 4.417235 3.789497 2.429231 28 C 7.445098 6.359055 5.235042 4.283807 2.807776 29 C 6.491199 5.566329 4.981633 3.770154 2.428861 30 C 5.122721 4.178575 3.803099 2.488474 1.405590 31 C 8.827091 7.775865 6.642980 5.716943 4.240929 32 H 6.661104 7.865868 9.920536 10.076551 11.420353 33 H 4.680521 5.299627 6.649965 7.247891 8.695772 34 H 3.900624 4.645069 6.324820 6.650516 8.022783 35 H 6.056281 7.136529 9.255900 8.986337 10.021247 36 H 1.083924 2.089429 4.481269 3.886173 4.940543 37 H 4.865985 3.510218 1.080539 2.234477 2.943805 38 H 6.238966 4.873043 2.723339 2.752383 2.168644 39 H 8.188003 6.904173 5.071323 4.664968 3.412255 40 H 6.967594 6.204315 5.926378 4.637578 3.412139 41 H 4.487779 3.784337 4.076126 2.677133 2.150792 42 H 2.712511 3.905139 6.132173 5.934458 7.126605 43 H 2.764658 3.472347 5.221029 5.382821 6.696350 26 27 28 29 30 26 C 0.000000 27 C 1.388729 0.000000 28 C 2.417833 1.405021 0.000000 29 C 2.794839 2.431285 1.405345 0.000000 30 C 2.420499 2.795497 2.418182 1.388349 0.000000 31 C 3.727717 2.458360 1.433154 2.460446 3.729047 32 H 12.560820 13.811246 14.033541 13.027705 11.698275 33 H 9.554123 10.906888 11.467621 10.769377 9.398076 34 H 9.041078 10.323156 10.698898 9.859533 8.510754 35 H 11.276571 12.303056 12.213978 11.068980 9.922332 36 H 6.274847 7.346567 7.334721 6.233720 4.932938 37 H 2.894520 4.231367 5.283926 5.316132 4.323589 38 H 1.084426 2.132032 3.392547 3.879139 3.410909 39 H 2.150333 1.084211 2.159804 3.413090 3.879697 40 H 3.879158 3.412963 2.159896 1.084331 2.150044 41 H 3.399075 3.878808 3.403104 2.148508 1.083363 42 H 8.336916 9.486442 9.595605 8.568236 7.280671 43 H 7.714465 8.964294 9.321445 8.502543 7.175797 31 32 33 34 35 31 C 0.000000 32 H 15.394338 0.000000 33 H 12.888583 4.169864 0.000000 34 H 12.088049 5.282575 3.883454 0.000000 35 H 13.422380 6.259174 7.393204 4.274660 0.000000 36 H 8.653756 6.856584 5.465186 4.524336 5.860636 37 H 6.619533 10.759409 7.262588 7.079256 10.185543 38 H 4.588500 12.561027 9.285165 8.960573 11.558434 39 H 2.678338 14.695042 11.624722 11.139862 13.272493 40 H 2.681159 13.368178 11.396172 10.369243 11.182718 41 H 4.606099 10.952608 8.969065 7.952242 9.057433 42 H 10.919756 4.594347 3.848652 4.532550 6.153257 43 H 10.697565 5.143085 2.790113 4.532027 7.270113 36 37 38 39 40 36 H 0.000000 37 H 5.559108 0.000000 38 H 6.633151 2.223399 0.000000 39 H 8.348954 4.674416 2.454821 0.000000 40 H 6.552669 6.340676 4.963425 4.307643 0.000000 41 H 4.120113 4.806252 4.304642 4.963016 2.481120 42 H 2.700411 7.107830 8.512558 10.420467 8.901267 43 H 3.316709 6.055131 7.681135 9.788425 9.030139 41 42 43 41 H 0.000000 42 H 6.539089 0.000000 43 H 6.660665 1.782484 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): 0.3101667 0.0577561 0.0545965 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 2787.1126074778 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.002849 -0.000929 0.000195 Rot= 1.000000 -0.000014 -0.000011 -0.000092 Ang= -0.01 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 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2920 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1971 1854. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73794559 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000082106 -0.000075517 -0.000142406 2 9 0.000071772 0.000052531 0.000086387 3 9 -0.000041842 0.000122793 -0.000076997 4 8 -0.000049498 -0.000166482 0.000088385 5 1 0.000048883 0.000006871 -0.000023251 6 7 -0.000109833 -0.000105935 0.000076418 7 7 -0.000112380 0.000141285 -0.000031300 8 7 0.000011741 -0.000008384 0.000029982 9 7 -0.000026479 0.000012206 -0.000080373 10 7 0.000022565 0.000376938 -0.000121087 11 6 0.000096085 -0.000038961 0.000209321 12 6 0.000057086 -0.000054016 -0.000208166 13 6 0.000079121 0.000013889 -0.000071878 14 6 0.000116347 0.000248443 -0.000161878 15 6 -0.000063493 -0.000235813 -0.000007992 16 6 0.000035380 0.000053040 0.000047831 17 6 -0.000071635 -0.000180281 -0.000081772 18 6 0.000044311 0.000209472 0.000033474 19 6 0.000028734 -0.000169783 -0.000002529 20 6 -0.000098272 0.000252170 -0.000011736 21 6 -0.000050548 0.000012167 0.000138691 22 6 0.000038032 0.000076628 0.000066353 23 6 0.000077231 0.000036618 0.000126392 24 6 -0.000022854 -0.000082865 -0.000078563 25 6 -0.000000455 -0.000021910 0.000007673 26 6 -0.000021233 0.000025666 0.000069132 27 6 0.000002588 -0.000099136 0.000035762 28 6 0.000009914 0.000502135 -0.000130817 29 6 0.000041049 -0.000081493 -0.000113037 30 6 -0.000021576 0.000134012 0.000038708 31 6 -0.000033736 -0.000824650 0.000233901 32 1 -0.000014322 -0.000007295 0.000036299 33 1 0.000009314 0.000010883 -0.000019979 34 1 0.000005509 -0.000021521 -0.000017488 35 1 0.000005487 -0.000000488 0.000017928 36 1 0.000018530 -0.000061688 0.000023986 37 1 0.000005173 0.000024980 -0.000001588 38 1 -0.000006424 0.000015759 0.000016956 39 1 0.000003401 0.000001411 -0.000009990 40 1 0.000004237 0.000000021 -0.000013295 41 1 -0.000003646 -0.000018804 0.000016930 42 1 0.000004510 -0.000071819 0.000031609 43 1 -0.000006667 -0.000003077 -0.000025996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824650 RMS 0.000123552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871391 RMS 0.000085599 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= 1.56D-06 DEPred=-6.64D-06 R=-2.35D-01 Trust test=-2.35D-01 RLast= 2.02D-02 DXMaxT set to 8.87D-02 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00833 0.01009 0.01072 0.01079 Eigenvalues --- 0.01218 0.01393 0.01491 0.01597 0.01624 Eigenvalues --- 0.01651 0.01732 0.01759 0.01938 0.01979 Eigenvalues --- 0.02020 0.02021 0.02066 0.02085 0.02093 Eigenvalues --- 0.02097 0.02129 0.02130 0.02152 0.02158 Eigenvalues --- 0.02162 0.02166 0.02185 0.02236 0.02250 Eigenvalues --- 0.02266 0.02392 0.02415 0.02448 0.02472 Eigenvalues --- 0.03251 0.04288 0.05104 0.05540 0.06918 Eigenvalues --- 0.07229 0.07953 0.09485 0.12081 0.13013 Eigenvalues --- 0.15683 0.15976 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16016 0.16026 Eigenvalues --- 0.16306 0.17036 0.19711 0.21940 0.22224 Eigenvalues --- 0.22564 0.22961 0.23483 0.23551 0.23673 Eigenvalues --- 0.23690 0.23910 0.24664 0.24932 0.24964 Eigenvalues --- 0.24981 0.24995 0.24999 0.25209 0.25477 Eigenvalues --- 0.25949 0.26402 0.27085 0.28589 0.33040 Eigenvalues --- 0.33334 0.34352 0.34524 0.34999 0.35004 Eigenvalues --- 0.35137 0.35321 0.35376 0.35397 0.35540 Eigenvalues --- 0.35602 0.35802 0.35877 0.35925 0.36276 Eigenvalues --- 0.38669 0.40562 0.41140 0.41399 0.41878 Eigenvalues --- 0.42997 0.43234 0.43620 0.44780 0.44851 Eigenvalues --- 0.45141 0.45692 0.46085 0.46154 0.47618 Eigenvalues --- 0.47899 0.48895 0.50280 0.50511 0.51471 Eigenvalues --- 0.52229 0.52577 0.53270 0.54756 0.55184 Eigenvalues --- 0.58443 0.62134 1.25559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.33940866D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52869 0.53399 -0.06267 Iteration 1 RMS(Cart)= 0.00209467 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38760 0.00005 -0.00007 0.00022 0.00016 3.38776 R2 3.22114 0.00007 -0.00010 0.00031 0.00021 3.22136 R3 2.55556 -0.00012 0.00011 -0.00029 -0.00018 2.55538 R4 2.59855 -0.00001 -0.00021 0.00019 -0.00002 2.59853 R5 1.83094 -0.00005 -0.00026 0.00040 0.00014 1.83108 R6 2.68485 0.00015 -0.00009 0.00031 0.00022 2.68507 R7 2.57969 0.00003 0.00007 -0.00008 -0.00001 2.57967 R8 2.49931 -0.00020 -0.00009 -0.00001 -0.00010 2.49921 R9 2.57694 -0.00005 -0.00020 0.00028 0.00008 2.57702 R10 2.50164 -0.00005 -0.00001 -0.00002 -0.00003 2.50161 R11 2.55824 0.00011 -0.00001 0.00011 0.00010 2.55834 R12 2.73717 -0.00009 0.00008 -0.00022 -0.00014 2.73703 R13 2.53869 -0.00008 -0.00003 -0.00004 -0.00007 2.53862 R14 2.54764 0.00001 0.00018 -0.00022 -0.00004 2.54760 R15 2.19882 0.00001 0.00003 -0.00004 -0.00001 2.19880 R16 2.04331 -0.00004 -0.00010 0.00011 0.00002 2.04332 R17 2.04052 -0.00002 -0.00008 0.00010 0.00003 2.04055 R18 2.94454 -0.00001 0.00007 -0.00013 -0.00006 2.94449 R19 2.05515 -0.00006 -0.00007 0.00005 -0.00001 2.05514 R20 2.06528 -0.00002 -0.00008 0.00012 0.00004 2.06531 R21 2.97819 0.00009 0.00041 -0.00046 -0.00004 2.97815 R22 2.80295 0.00007 -0.00016 0.00030 0.00014 2.80309 R23 2.64839 -0.00003 -0.00006 0.00006 0.00001 2.64840 R24 2.64248 0.00032 0.00009 0.00012 0.00020 2.64268 R25 2.62784 -0.00001 -0.00004 0.00006 0.00002 2.62786 R26 2.04561 0.00002 -0.00006 0.00012 0.00006 2.04567 R27 2.64662 0.00009 0.00004 0.00003 0.00007 2.64669 R28 2.60617 -0.00013 0.00003 -0.00022 -0.00019 2.60598 R29 2.05662 -0.00001 -0.00004 0.00004 0.00000 2.05663 R30 2.58348 -0.00012 0.00005 -0.00018 -0.00013 2.58335 R31 2.61994 -0.00006 0.00015 -0.00024 -0.00009 2.61985 R32 2.04832 -0.00006 -0.00003 -0.00002 -0.00004 2.04828 R33 2.64692 -0.00005 -0.00004 -0.00003 -0.00007 2.64685 R34 2.04192 -0.00002 -0.00004 0.00005 0.00001 2.04193 R35 2.78966 0.00003 0.00003 -0.00002 0.00002 2.78968 R36 2.65544 0.00003 0.00005 -0.00005 -0.00000 2.65543 R37 2.65618 0.00006 -0.00004 0.00010 0.00006 2.65624 R38 2.62432 -0.00009 0.00004 -0.00012 -0.00008 2.62424 R39 2.04927 -0.00002 -0.00009 0.00013 0.00004 2.04931 R40 2.65511 0.00002 -0.00002 0.00005 0.00002 2.65513 R41 2.04886 -0.00001 -0.00006 0.00010 0.00003 2.04890 R42 2.65572 0.00004 0.00002 0.00000 0.00002 2.65574 R43 2.70827 -0.00005 -0.00001 -0.00002 -0.00003 2.70823 R44 2.62360 -0.00008 0.00003 -0.00009 -0.00006 2.62354 R45 2.04909 -0.00000 -0.00007 0.00011 0.00004 2.04913 R46 2.04726 -0.00003 -0.00003 0.00003 0.00000 2.04726 A1 1.55003 -0.00005 0.00012 -0.00026 -0.00014 1.54990 A2 1.90181 0.00001 0.00026 -0.00045 -0.00019 1.90163 A3 1.78887 -0.00007 -0.00056 0.00072 0.00015 1.78902 A4 1.78455 -0.00015 -0.00062 0.00073 0.00011 1.78466 A5 1.91093 0.00006 0.00034 -0.00042 -0.00009 1.91084 A6 2.11000 -0.00009 -0.00017 0.00010 -0.00007 2.10993 A7 2.26194 0.00003 -0.00017 0.00032 0.00015 2.26210 A8 1.96598 -0.00003 0.00010 -0.00020 -0.00009 1.96589 A9 2.01236 0.00014 0.00072 -0.00085 -0.00013 2.01223 A10 2.14965 -0.00006 -0.00034 0.00041 0.00007 2.14972 A11 2.12115 -0.00008 -0.00037 0.00043 0.00006 2.12121 A12 1.92806 0.00001 0.00013 -0.00018 -0.00004 1.92802 A13 2.21361 -0.00002 -0.00004 0.00002 -0.00002 2.21358 A14 2.14152 0.00001 -0.00009 0.00015 0.00006 2.14158 A15 1.97233 -0.00009 0.00006 -0.00017 -0.00011 1.97222 A16 1.87442 0.00005 -0.00006 0.00022 0.00017 1.87458 A17 1.90668 0.00001 -0.00005 0.00001 -0.00004 1.90663 A18 1.91522 0.00003 0.00006 0.00002 0.00008 1.91530 A19 1.88091 0.00002 0.00011 -0.00023 -0.00012 1.88079 A20 1.91408 -0.00002 -0.00013 0.00016 0.00003 1.91410 A21 1.83235 -0.00007 -0.00012 -0.00012 -0.00024 1.83211 A22 1.94680 -0.00002 -0.00024 0.00013 -0.00011 1.94669 A23 1.95502 -0.00006 0.00030 -0.00087 -0.00057 1.95445 A24 1.93181 0.00010 -0.00003 0.00042 0.00039 1.93220 A25 1.93706 0.00006 -0.00017 0.00057 0.00039 1.93746 A26 1.86242 0.00000 0.00026 -0.00011 0.00016 1.86257 A27 2.09808 -0.00022 -0.00035 0.00019 -0.00016 2.09791 A28 2.11942 0.00031 0.00033 -0.00010 0.00023 2.11966 A29 2.06435 -0.00009 0.00004 -0.00012 -0.00008 2.06427 A30 2.08129 0.00006 0.00012 -0.00003 0.00009 2.08138 A31 2.13150 -0.00002 -0.00021 0.00025 0.00004 2.13154 A32 2.06868 -0.00004 0.00014 -0.00029 -0.00015 2.06852 A33 2.06632 -0.00001 -0.00002 0.00004 0.00002 2.06634 A34 2.08817 0.00002 0.00009 -0.00009 -0.00000 2.08816 A35 2.12711 -0.00001 -0.00010 0.00009 -0.00001 2.12710 A36 2.05102 -0.00003 -0.00002 -0.00013 -0.00016 2.05087 A37 2.07709 0.00002 -0.00003 0.00015 0.00012 2.07721 A38 2.15313 0.00001 0.00004 -0.00000 0.00004 2.15317 A39 2.12197 0.00012 0.00014 0.00018 0.00032 2.12229 A40 2.06185 0.00022 0.00027 -0.00003 0.00024 2.06210 A41 2.10362 -0.00017 -0.00009 -0.00001 -0.00010 2.10352 A42 2.11683 -0.00005 -0.00019 0.00003 -0.00015 2.11667 A43 2.23966 -0.00014 0.00041 -0.00081 -0.00040 2.23926 A44 2.03694 0.00010 -0.00014 0.00039 0.00026 2.03719 A45 2.00657 0.00004 -0.00027 0.00042 0.00015 2.00672 A46 1.95956 0.00005 -0.00013 0.00025 0.00012 1.95968 A47 2.19262 -0.00008 0.00020 -0.00040 -0.00019 2.19242 A48 2.13007 0.00002 -0.00003 0.00010 0.00007 2.13013 A49 1.94963 0.00000 0.00000 0.00000 0.00000 1.94963 A50 2.09961 0.00001 -0.00012 0.00021 0.00009 2.09969 A51 2.23393 -0.00001 0.00011 -0.00020 -0.00009 2.23384 A52 1.99952 0.00003 -0.00010 0.00020 0.00010 1.99962 A53 2.09343 0.00000 0.00007 -0.00013 -0.00006 2.09337 A54 2.19019 -0.00003 0.00004 -0.00008 -0.00004 2.19015 A55 2.12412 -0.00003 -0.00005 0.00005 0.00001 2.12413 A56 2.08402 0.00002 0.00002 -0.00001 0.00002 2.08404 A57 2.07504 0.00000 0.00002 -0.00004 -0.00002 2.07502 A58 2.10823 0.00003 0.00001 0.00004 0.00005 2.10828 A59 2.10528 0.00000 0.00004 -0.00006 -0.00002 2.10525 A60 2.06967 -0.00003 -0.00004 0.00002 -0.00002 2.06964 A61 2.09205 -0.00003 -0.00007 0.00008 0.00000 2.09205 A62 2.09984 0.00001 0.00001 0.00000 0.00001 2.09985 A63 2.09129 0.00002 0.00006 -0.00008 -0.00002 2.09128 A64 2.09075 0.00002 0.00010 -0.00015 -0.00006 2.09070 A65 2.09494 -0.00019 -0.00014 -0.00003 -0.00017 2.09478 A66 2.09749 0.00018 0.00004 0.00018 0.00022 2.09771 A67 2.09262 0.00002 -0.00005 0.00013 0.00007 2.09269 A68 2.09081 0.00001 0.00008 -0.00012 -0.00004 2.09077 A69 2.09976 -0.00002 -0.00002 -0.00001 -0.00003 2.09973 A70 2.10768 -0.00003 0.00000 -0.00005 -0.00004 2.10763 A71 2.07696 0.00001 0.00006 -0.00009 -0.00003 2.07692 A72 2.09855 0.00002 -0.00006 0.00014 0.00008 2.09863 A73 3.12998 0.00087 0.00727 0.00602 0.01329 3.14326 A74 3.14075 0.00004 0.00059 -0.00005 0.00054 3.14129 D1 -0.00399 -0.00006 -0.00252 0.00243 -0.00008 -0.00408 D2 3.09158 -0.00004 -0.00163 0.00146 -0.00016 3.09142 D3 -0.00234 0.00006 0.00249 -0.00242 0.00008 -0.00226 D4 3.13279 0.00002 0.00086 -0.00089 -0.00003 3.13276 D5 -2.92102 -0.00001 -0.00075 0.00131 0.00055 -2.92046 D6 -0.82800 0.00005 -0.00100 0.00181 0.00081 -0.82719 D7 1.25836 0.00000 -0.00063 0.00117 0.00054 1.25890 D8 0.00355 -0.00006 -0.00105 0.00074 -0.00031 0.00325 D9 3.13715 0.00001 0.00024 -0.00026 -0.00002 3.13713 D10 -0.00490 0.00003 0.00043 -0.00026 0.00017 -0.00473 D11 3.13440 0.00002 0.00053 -0.00052 0.00002 3.13442 D12 -0.00240 -0.00004 -0.00085 0.00067 -0.00018 -0.00259 D13 -3.11941 -0.00003 -0.00066 0.00058 -0.00008 -3.11949 D14 -0.00074 0.00006 0.00120 -0.00088 0.00031 -0.00043 D15 -3.13448 -0.00000 -0.00008 0.00010 0.00002 -3.13446 D16 0.00486 0.00001 0.00027 -0.00027 0.00001 0.00487 D17 -3.13455 0.00001 0.00017 -0.00002 0.00015 -3.13440 D18 3.11908 -0.00001 0.00006 -0.00017 -0.00012 3.11896 D19 -0.02034 0.00000 -0.00005 0.00008 0.00003 -0.02031 D20 1.79862 0.00001 -0.00004 0.00015 0.00011 1.79873 D21 -0.31604 -0.00001 -0.00012 0.00008 -0.00004 -0.31607 D22 -2.39087 -0.00001 0.00010 -0.00024 -0.00014 -2.39101 D23 -1.31289 0.00002 0.00019 0.00005 0.00024 -1.31265 D24 2.85564 0.00000 0.00011 -0.00001 0.00010 2.85573 D25 0.78080 -0.00000 0.00033 -0.00034 -0.00001 0.78080 D26 0.00949 0.00004 0.00183 -0.00177 0.00007 0.00956 D27 -3.08798 0.00002 0.00097 -0.00082 0.00015 -3.08782 D28 -0.01159 0.00000 0.00010 -0.00011 -0.00001 -0.01160 D29 3.13977 -0.00001 -0.00061 0.00063 0.00002 3.13979 D30 1.12343 0.00001 0.00019 0.00026 0.00045 1.12388 D31 -0.97954 0.00003 0.00057 -0.00004 0.00052 -0.97901 D32 -3.04412 -0.00008 0.00037 -0.00054 -0.00017 -3.04429 D33 -3.06837 0.00003 0.00020 0.00045 0.00064 -3.06773 D34 1.11185 0.00005 0.00058 0.00014 0.00072 1.11257 D35 -0.95274 -0.00005 0.00038 -0.00036 0.00003 -0.95271 D36 -0.98498 0.00004 0.00014 0.00051 0.00065 -0.98432 D37 -3.08794 0.00006 0.00052 0.00021 0.00073 -3.08721 D38 1.13066 -0.00005 0.00033 -0.00029 0.00004 1.13070 D39 -0.04649 -0.00003 0.00020 -0.00152 -0.00132 -0.04781 D40 -3.13164 -0.00003 -0.00022 -0.00099 -0.00121 -3.13284 D41 1.98684 -0.00007 -0.00012 -0.00132 -0.00145 1.98540 D42 -1.09830 -0.00007 -0.00054 -0.00079 -0.00133 -1.09963 D43 -2.18685 0.00006 -0.00019 -0.00045 -0.00065 -2.18750 D44 1.01119 0.00005 -0.00061 0.00007 -0.00054 1.01066 D45 0.12611 -0.00003 0.00060 -0.00157 -0.00096 0.12515 D46 -3.00941 -0.00004 0.00047 -0.00141 -0.00094 -3.01035 D47 -1.91574 0.00006 0.00068 -0.00124 -0.00055 -1.91629 D48 1.23193 0.00006 0.00055 -0.00108 -0.00053 1.23140 D49 2.26131 -0.00009 0.00066 -0.00201 -0.00135 2.25997 D50 -0.87421 -0.00010 0.00053 -0.00185 -0.00132 -0.87553 D51 -3.10716 -0.00001 -0.00021 0.00022 0.00001 -3.10715 D52 -0.02943 -0.00002 0.00065 -0.00118 -0.00053 -0.02996 D53 -0.02026 0.00001 0.00021 -0.00029 -0.00009 -0.02035 D54 3.05747 0.00000 0.00107 -0.00169 -0.00063 3.05684 D55 0.05543 0.00002 0.00056 -0.00038 0.00018 0.05561 D56 -3.13109 -0.00001 0.00042 -0.00066 -0.00024 -3.13133 D57 -3.03077 0.00001 0.00016 0.00013 0.00029 -3.03048 D58 0.06590 -0.00001 0.00003 -0.00015 -0.00013 0.06577 D59 -3.13596 0.00000 0.00026 -0.00032 -0.00007 -3.13603 D60 -0.05527 0.00000 -0.00034 0.00054 0.00020 -0.05507 D61 0.06719 0.00001 -0.00056 0.00100 0.00044 0.06763 D62 -3.13530 0.00001 -0.00116 0.00187 0.00071 -3.13459 D63 -3.11878 -0.00000 -0.00038 0.00055 0.00017 -3.11861 D64 0.08746 0.00000 -0.00014 0.00030 0.00016 0.08761 D65 0.08446 -0.00000 0.00023 -0.00033 -0.00010 0.08436 D66 -2.99249 0.00000 0.00047 -0.00058 -0.00011 -2.99261 D67 -0.03834 -0.00000 0.00002 -0.00013 -0.00012 -0.03846 D68 3.03556 -0.00001 -0.00024 0.00014 -0.00010 3.03546 D69 3.05922 -0.00001 -0.00027 0.00008 -0.00019 3.05904 D70 -0.03637 0.00001 -0.00014 0.00037 0.00023 -0.03614 D71 0.06679 -0.00003 -0.00044 0.00022 -0.00022 0.06658 D72 -3.12504 -0.00000 0.00053 -0.00083 -0.00030 -3.12534 D73 -3.08078 -0.00003 -0.00031 0.00007 -0.00024 -3.08102 D74 0.01057 0.00000 0.00066 -0.00099 -0.00033 0.01025 D75 0.00839 -0.00005 -0.00208 0.00202 -0.00006 0.00833 D76 3.13959 -0.00004 -0.00132 0.00123 -0.00009 3.13951 D77 -3.12612 -0.00000 -0.00028 0.00034 0.00006 -3.12606 D78 0.00508 0.00001 0.00048 -0.00045 0.00003 0.00511 D79 -3.08091 0.00000 0.00068 -0.00090 -0.00022 -3.08113 D80 0.06037 0.00000 0.00058 -0.00075 -0.00017 0.06020 D81 0.07158 -0.00001 -0.00011 -0.00007 -0.00018 0.07140 D82 -3.07032 -0.00001 -0.00021 0.00008 -0.00014 -3.07046 D83 -3.13921 0.00000 -0.00004 0.00006 0.00002 -3.13919 D84 0.00796 -0.00000 -0.00005 0.00007 0.00002 0.00798 D85 0.00270 0.00000 0.00006 -0.00009 -0.00003 0.00267 D86 -3.13332 -0.00000 0.00005 -0.00008 -0.00003 -3.13335 D87 3.13942 0.00000 0.00006 -0.00007 -0.00002 3.13940 D88 -0.00130 0.00000 0.00010 -0.00014 -0.00004 -0.00134 D89 -0.00248 0.00000 -0.00004 0.00007 0.00003 -0.00245 D90 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D91 -0.00101 0.00000 -0.00003 0.00005 0.00002 -0.00099 D92 -3.14062 -0.00000 -0.00002 0.00002 -0.00000 -3.14062 D93 3.13512 0.00000 -0.00002 0.00004 0.00002 3.13514 D94 -0.00449 -0.00000 -0.00001 0.00001 0.00000 -0.00449 D95 -0.00093 -0.00000 -0.00002 0.00001 -0.00001 -0.00094 D96 3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14154 D97 3.13869 -0.00000 -0.00003 0.00004 0.00001 3.13870 D98 -0.00198 -0.00000 -0.00001 -0.00001 -0.00002 -0.00201 D99 0.00115 0.00000 0.00004 -0.00003 0.00001 0.00116 D100 -3.14098 -0.00000 0.00001 -0.00002 -0.00001 -3.14098 D101 -3.14137 0.00000 0.00002 0.00002 0.00004 -3.14133 D102 -0.00031 0.00000 -0.00001 0.00003 0.00002 -0.00028 D103 0.00058 -0.00000 -0.00001 -0.00001 -0.00002 0.00056 D104 3.14129 -0.00000 -0.00005 0.00006 0.00000 3.14129 D105 -3.14048 0.00000 0.00002 -0.00002 -0.00000 -3.14049 D106 0.00023 0.00000 -0.00003 0.00005 0.00002 0.00025 Item Value Threshold Converged? Maximum Force 0.000871 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.020525 0.000006 NO RMS Displacement 0.002095 0.000004 NO Predicted change in Energy=-6.682622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177885 5.324131 7.730775 2 9 0 -0.343995 7.443466 1.382295 3 9 0 2.916121 10.182978 4.810322 4 8 0 2.683867 5.923425 5.015489 5 1 0 1.732834 5.739281 4.992516 6 7 0 5.236783 6.057711 1.639054 7 7 0 4.966058 8.135292 2.516800 8 7 0 4.760480 7.180420 3.468450 9 7 0 1.864856 7.709268 8.759332 10 7 0 -0.067642 9.175872 15.990217 11 6 0 5.246392 7.409072 1.446076 12 6 0 4.923993 5.953596 2.919834 13 6 0 4.393106 7.545583 4.821033 14 6 0 2.879841 7.326761 5.121020 15 6 0 1.987419 8.114812 4.088433 16 6 0 1.181010 7.418489 3.177959 17 6 0 0.433062 8.132601 2.248232 18 6 0 0.410765 9.532937 2.235559 19 6 0 1.241061 10.191142 3.118220 20 6 0 2.025459 9.510374 4.007094 21 6 0 2.525510 7.837116 6.467965 22 6 0 2.183217 7.111991 7.598912 23 6 0 1.746146 5.482211 9.372271 24 6 0 1.628560 6.825862 9.749894 25 6 0 1.266691 7.308884 11.097116 26 6 0 1.082681 6.424889 12.173809 27 6 0 0.739588 6.899695 13.432894 28 6 0 0.574227 8.279637 13.639137 29 6 0 0.758223 9.172416 12.569502 30 6 0 1.100888 8.687659 11.314507 31 6 0 0.220120 8.773288 14.937134 32 1 0 5.472321 7.869114 0.493982 33 1 0 4.803989 5.041184 3.484723 34 1 0 1.163913 6.336994 3.134056 35 1 0 -0.294861 10.043766 1.583190 36 1 0 2.525346 8.913320 6.596902 37 1 0 1.592371 4.603911 9.982613 38 1 0 1.210957 5.356469 12.039452 39 1 0 0.600410 6.210655 14.258367 40 1 0 0.631176 10.237463 12.728734 41 1 0 1.243798 9.370909 10.486001 42 1 0 4.646110 8.594775 4.954856 43 1 0 4.964266 6.936579 5.526270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152249 0.000000 3 F 5.716855 5.466686 0.000000 4 O 2.826296 4.967753 4.270811 0.000000 5 H 2.805082 4.500129 4.602152 0.968968 0.000000 6 N 6.855951 5.755982 5.697389 4.235060 4.860531 7 N 6.546913 5.473792 3.695335 4.042796 4.724804 8 N 5.318178 5.520589 3.770628 2.878487 3.683245 9 N 2.616256 7.705216 4.776932 4.228046 4.252903 10 N 9.385983 14.712885 11.614953 11.772589 11.661959 11 C 7.297955 5.590857 4.943973 4.638361 5.264078 12 C 5.575167 5.686426 5.049076 3.067710 3.811225 13 C 4.278861 5.854526 3.022822 2.364468 3.220121 14 C 3.363642 4.938097 2.873295 1.420878 1.962710 15 C 4.592476 3.634471 2.379269 2.479244 2.554472 16 C 5.109621 2.355987 3.649331 2.805408 2.533153 17 C 6.402358 1.352247 4.115087 4.195747 3.866327 18 C 7.143819 2.379834 3.650858 5.091520 4.872422 19 C 6.770606 3.616014 2.380989 4.888224 4.855296 20 C 5.604790 4.095850 1.375083 3.783724 3.908686 21 C 2.833835 5.852611 2.898866 2.407691 2.684435 22 C 1.792723 6.718854 4.212404 2.887458 2.980013 23 C 1.704669 8.488517 6.654128 4.478341 4.387313 24 C 2.575615 8.619114 6.109616 4.933828 4.881002 25 C 4.012700 9.848358 7.106674 6.396410 6.320370 26 C 4.706557 10.932962 8.467920 7.352333 7.243184 27 C 6.088124 12.111432 9.479768 8.694023 8.577475 28 C 6.798196 12.319597 9.330334 9.185293 9.086244 29 C 6.343344 11.373555 8.116812 8.445541 8.375381 30 C 5.031537 10.113582 6.916319 7.058643 7.004274 31 C 8.225638 13.631592 10.573928 10.612766 10.506613 32 H 8.348738 5.899136 5.524393 5.657314 6.225492 33 H 5.000544 6.057466 5.635539 2.759802 3.491814 34 H 4.814961 2.562565 4.546614 2.453790 2.033422 35 H 8.135246 2.608512 4.554577 6.134387 5.853515 36 H 3.780036 6.130718 2.226343 3.386069 3.643714 37 H 2.435635 9.261644 7.722104 5.254027 5.119557 38 H 4.415959 10.970343 8.857940 7.199095 7.076596 39 H 6.773759 12.969385 10.507494 9.479140 9.346688 40 H 7.177237 11.725999 8.241674 9.072961 9.016450 41 H 4.983994 9.439999 5.972391 6.624609 6.603504 42 H 4.949239 6.244186 2.352901 3.315145 4.079515 43 H 3.901762 6.753303 3.904687 2.547077 3.487200 6 7 8 9 10 6 N 0.000000 7 N 2.271579 0.000000 8 N 2.198642 1.363701 0.000000 9 N 8.049590 6.983420 6.054565 0.000000 10 N 15.614600 14.420607 13.567875 7.627002 0.000000 11 C 1.365103 1.323795 2.092459 8.062792 15.585011 12 C 1.322526 2.219010 1.353814 6.822056 14.357381 13 C 3.612553 2.446532 1.448375 4.682846 12.137001 14 C 4.392011 3.433364 2.507830 3.796553 11.412550 15 C 4.559550 3.367899 2.991210 4.690073 12.124421 16 C 4.546344 3.908648 3.599120 5.630623 12.992362 17 C 5.268017 4.540946 4.595881 6.680095 13.790622 18 C 5.976911 4.773175 5.096506 6.928186 13.767606 19 C 5.936243 4.296956 4.644720 6.194430 12.978127 20 C 5.276466 3.571967 3.633065 5.084638 12.169150 21 C 5.816843 4.653696 3.797819 2.388132 9.959417 22 C 6.779062 5.883809 4.869054 1.343380 8.929724 23 C 8.504022 8.025220 6.842896 2.312913 7.792956 24 C 8.910390 8.072865 7.027886 1.348130 6.880500 25 C 10.333538 9.380303 8.391639 2.446087 5.404492 26 C 11.330156 10.548171 9.480522 3.730962 4.843153 27 C 12.650232 11.770763 10.748792 4.874815 3.517457 28 C 13.064393 11.958904 11.053319 5.079718 2.596692 29 C 12.216120 10.947070 10.139787 4.228810 3.518998 30 C 10.846043 9.625190 8.787775 2.840741 4.844180 31 C 14.469976 13.311486 12.437154 6.480936 1.163557 32 H 2.155887 2.102129 3.135040 9.019721 16.508546 33 H 2.151077 3.246020 2.139740 6.601415 14.043354 34 H 4.347563 4.251022 3.709242 5.832511 13.223344 35 H 6.818420 5.673727 6.108144 7.849285 14.434932 36 H 6.331402 4.817638 4.217342 2.561658 9.748174 37 H 9.220100 8.921366 7.688279 3.348717 7.729798 38 H 11.174404 10.606769 9.454523 4.089308 5.641914 39 H 13.444940 12.673891 11.604695 5.838155 3.498301 40 H 12.714675 11.291321 10.590068 4.865171 3.500370 41 H 10.256202 8.882012 8.149314 2.475510 5.661652 42 H 4.216649 2.501521 2.054966 4.795158 12.014005 43 H 3.994637 3.239417 2.082213 4.544896 11.824919 11 12 13 14 15 11 C 0.000000 12 C 2.096261 0.000000 13 C 3.483829 2.535906 0.000000 14 C 4.371791 3.302933 1.558155 0.000000 15 C 4.254530 3.828831 2.578383 1.575969 0.000000 16 C 4.418919 4.027712 3.610181 2.582620 1.401472 17 C 4.933062 5.036623 4.758765 3.858629 2.408876 18 C 5.340166 5.800787 5.147163 4.391973 2.816035 19 C 5.155450 5.617842 4.453532 3.860245 2.410293 20 C 4.620464 4.715326 3.182555 2.595952 1.398448 21 C 5.727633 4.678632 2.507048 1.483331 2.455368 22 C 6.879584 5.545043 3.576062 2.582897 3.656152 23 C 8.876321 7.207972 5.654880 4.770824 5.908277 24 C 9.076466 7.633508 5.696875 4.821107 5.817415 25 C 10.439857 9.059834 7.015676 6.190015 7.091587 26 C 11.549430 10.030645 8.141141 7.333824 8.309494 27 C 12.816183 11.354681 9.377074 8.593621 9.505396 28 C 13.086547 11.799762 9.637511 8.875930 9.656097 29 C 12.123682 10.992295 8.711931 7.961632 8.634697 30 C 10.779884 9.620902 7.369412 6.586045 7.302755 31 C 14.461436 13.209564 11.011656 10.272421 11.011414 32 H 1.081280 3.139209 4.471325 5.331471 5.012483 33 H 3.155739 1.079813 2.868198 3.406417 4.212448 34 H 4.545906 3.785642 3.838524 2.805721 2.179366 35 H 6.137255 6.764063 6.221059 5.475134 3.899475 36 H 6.016465 5.294743 2.917695 2.195691 2.686893 37 H 9.700167 7.924910 6.568063 5.718966 6.871961 38 H 11.520309 9.864615 8.186811 7.384573 8.451631 39 H 13.681233 12.137618 10.258160 9.483280 10.439213 40 H 12.513928 11.532317 9.161336 8.450206 8.999992 41 H 10.079177 9.081231 6.733634 5.969773 6.561984 42 H 3.752035 3.345797 1.087531 2.180637 2.837198 43 H 4.117138 2.785926 1.092917 2.159004 3.509591 16 17 18 19 20 16 C 0.000000 17 C 1.390603 0.000000 18 C 2.439730 1.400571 0.000000 19 C 2.773947 2.376412 1.379026 0.000000 20 C 2.403443 2.743644 2.397098 1.367049 0.000000 21 C 3.578696 4.719301 5.026053 4.290926 3.017571 22 C 4.543477 5.721404 6.145577 5.517738 4.321839 23 C 6.514449 7.713669 8.314101 7.844890 6.714852 24 C 6.613761 7.707900 8.079388 7.446769 6.351684 25 C 7.920378 8.926152 9.176394 8.483564 7.462620 26 C 9.051089 10.092342 10.434569 9.808845 8.780905 27 C 10.277533 11.256584 11.507493 10.838709 9.864828 28 C 10.514085 11.392728 11.473406 10.713926 9.818199 29 C 9.563268 10.378611 10.346066 9.518281 8.662272 30 C 8.235327 9.107767 9.144291 8.334221 7.411476 31 C 11.875899 12.706851 12.725699 11.947358 11.102627 32 H 5.081550 5.342373 5.605420 5.493815 5.188115 33 H 4.344152 5.494613 6.405986 6.273025 5.288360 34 H 1.082522 2.131440 3.404201 3.854953 3.402176 35 H 3.407868 2.150512 1.088320 2.176486 3.397602 36 H 3.966223 4.888569 4.886377 3.922174 2.704342 37 H 7.375254 8.579994 9.257879 8.857791 7.743886 38 H 9.098290 10.206862 10.686417 10.147087 9.079490 39 H 11.161156 12.164096 12.474832 11.847261 10.863127 40 H 9.973276 10.691615 10.519109 9.629958 8.862263 41 H 7.564612 8.369680 8.293973 7.413298 6.527380 42 H 4.067915 5.028837 5.119850 4.185210 2.933324 43 H 4.478820 5.719075 6.189040 5.500286 4.191528 21 22 23 24 25 21 C 0.000000 22 C 1.386366 0.000000 23 C 3.819421 2.447859 0.000000 24 C 3.549396 2.239696 1.400651 0.000000 25 C 4.826250 3.621632 2.557674 1.476233 0.000000 26 C 6.052503 4.755310 3.029429 2.516769 1.405195 27 C 7.251105 6.013692 4.417135 3.789487 2.429225 28 C 7.445068 6.358975 5.234991 4.283840 2.807800 29 C 6.491155 5.566214 4.981555 3.770145 2.428830 30 C 5.122689 4.178494 3.803095 2.488521 1.405621 31 C 8.827121 7.775806 6.642864 5.716959 4.240935 32 H 6.661320 7.865842 9.919964 10.076447 11.420491 33 H 4.680644 5.299361 6.648919 7.247123 8.695025 34 H 3.901187 4.644840 6.323367 6.650128 8.022808 35 H 6.056800 7.136182 9.254365 8.986073 10.021617 36 H 1.083901 2.089465 4.481332 3.886266 4.940684 37 H 4.865913 3.510212 1.080544 2.234398 2.943647 38 H 6.238840 4.872940 2.723251 2.752378 2.168647 39 H 8.187903 6.904059 5.071220 4.664965 3.412264 40 H 6.967597 6.204232 5.926333 4.637595 3.412131 41 H 4.487753 3.784245 4.076116 2.677155 2.150799 42 H 2.713022 3.905832 6.132813 5.935238 7.127506 43 H 2.765011 3.472873 5.221418 5.383140 6.696640 26 27 28 29 30 26 C 0.000000 27 C 1.388687 0.000000 28 C 2.417810 1.405034 0.000000 29 C 2.794773 2.431266 1.405356 0.000000 30 C 2.420508 2.795518 2.418214 1.388317 0.000000 31 C 3.727594 2.458238 1.433136 2.460597 3.729143 32 H 12.560775 13.811372 14.034063 13.028412 11.698854 33 H 9.553166 10.905940 11.466934 10.768868 9.397619 34 H 9.040544 10.322923 10.699453 9.860621 8.511719 35 H 11.276307 12.303282 12.215290 11.071011 9.923995 36 H 6.274987 7.346728 7.334950 6.233925 4.933133 37 H 2.894319 4.231111 5.283724 5.315923 4.323481 38 H 1.084448 2.131998 3.392540 3.879095 3.410936 39 H 2.150318 1.084229 2.159819 3.413092 3.879734 40 H 3.879114 3.412960 2.159898 1.084353 2.150015 41 H 3.399072 3.878829 3.403155 2.148525 1.083364 42 H 8.337848 9.487431 9.596680 8.569258 7.281647 43 H 7.714810 8.964596 9.321741 8.502758 7.176047 31 32 33 34 35 31 C 0.000000 32 H 15.395057 0.000000 33 H 12.887907 4.169938 0.000000 34 H 12.088793 5.280129 3.879721 0.000000 35 H 13.424125 6.259063 7.391882 4.274736 0.000000 36 H 8.654083 6.857161 5.465464 4.525732 5.862489 37 H 6.619218 10.758702 7.261423 7.077420 10.183514 38 H 4.588351 12.560672 9.284001 8.959337 11.557321 39 H 2.678140 14.695043 11.623646 11.139290 13.272316 40 H 2.681381 13.369178 11.395851 10.370888 11.185625 41 H 4.606262 10.953366 8.968800 7.953748 9.059815 42 H 10.920949 4.594410 3.848925 4.531951 6.154746 43 H 10.697887 5.143118 2.790363 4.530438 7.270551 36 37 38 39 40 36 H 0.000000 37 H 5.559180 0.000000 38 H 6.633262 2.223153 0.000000 39 H 8.349122 4.674151 2.454788 0.000000 40 H 6.552908 6.340504 4.963402 4.307657 0.000000 41 H 4.120297 4.806160 4.304651 4.963054 2.481144 42 H 2.701004 7.108491 8.513425 10.421470 8.902320 43 H 3.316939 6.055576 7.681512 9.788755 9.030338 41 42 43 41 H 0.000000 42 H 6.540006 0.000000 43 H 6.660839 1.782512 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): 0.3101740 0.0577595 0.0546038 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 2787.1713044064 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000704 -0.000973 0.001061 Rot= 1.000000 0.000042 -0.000005 -0.000036 Ang= 0.01 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= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 966. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2937 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795090 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 -0.000086620 -0.000045952 -0.000027358 2 9 0.000031988 0.000014731 0.000047791 3 9 -0.000025749 0.000055187 -0.000063812 4 8 -0.000129983 -0.000144670 0.000020577 5 1 0.000113041 0.000008339 -0.000044839 6 7 -0.000057557 -0.000143923 0.000017697 7 7 -0.000085390 0.000168992 0.000009100 8 7 0.000036245 0.000005355 -0.000076082 9 7 -0.000029367 0.000005567 -0.000086308 10 7 0.000000027 -0.000090099 0.000057695 11 6 0.000039713 -0.000060128 0.000246303 12 6 0.000032767 -0.000023556 -0.000167321 13 6 0.000037122 0.000014864 -0.000025267 14 6 0.000066072 0.000182911 -0.000073717 15 6 -0.000038232 -0.000147258 -0.000010582 16 6 0.000027043 0.000032602 0.000018200 17 6 -0.000028054 -0.000124812 -0.000066864 18 6 0.000019990 0.000146619 0.000015108 19 6 0.000019370 -0.000087297 0.000016611 20 6 -0.000045703 0.000167365 0.000006375 21 6 -0.000003785 0.000010245 0.000066808 22 6 0.000062745 0.000059774 0.000043338 23 6 0.000074869 0.000010937 0.000081367 24 6 -0.000036970 -0.000070356 -0.000024817 25 6 -0.000005263 -0.000022077 0.000018729 26 6 -0.000002146 -0.000040653 0.000030425 27 6 0.000008959 -0.000049235 -0.000017380 28 6 -0.000004084 -0.000102283 0.000067210 29 6 0.000007488 0.000050017 -0.000032138 30 6 -0.000012496 0.000067830 0.000045080 31 6 0.000009015 0.000183638 -0.000141047 32 1 -0.000016209 -0.000011780 0.000043822 33 1 0.000011909 0.000024430 -0.000020753 34 1 -0.000003052 -0.000001134 0.000006734 35 1 0.000002774 -0.000007411 0.000018664 36 1 0.000009871 -0.000039364 0.000010724 37 1 0.000008037 0.000024071 -0.000010274 38 1 -0.000005522 0.000029481 0.000009684 39 1 0.000005845 0.000002707 -0.000022601 40 1 0.000004023 -0.000014261 -0.000009009 41 1 -0.000007559 -0.000008958 0.000026826 42 1 0.000005768 -0.000048580 0.000020958 43 1 -0.000010938 0.000018125 -0.000025659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246303 RMS 0.000064783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228761 RMS 0.000046718 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= -5.31D-06 DEPred=-6.68D-06 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.4912D-01 4.2323D-02 Trust test= 7.94D-01 RLast= 1.41D-02 DXMaxT set to 8.87D-02 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00879 0.00937 0.01076 0.01079 Eigenvalues --- 0.01237 0.01452 0.01491 0.01601 0.01643 Eigenvalues --- 0.01679 0.01733 0.01761 0.01954 0.01989 Eigenvalues --- 0.02020 0.02021 0.02060 0.02085 0.02093 Eigenvalues --- 0.02112 0.02129 0.02130 0.02151 0.02162 Eigenvalues --- 0.02166 0.02168 0.02231 0.02242 0.02257 Eigenvalues --- 0.02304 0.02409 0.02431 0.02449 0.02790 Eigenvalues --- 0.03279 0.04303 0.05460 0.06647 0.07228 Eigenvalues --- 0.07791 0.07949 0.09485 0.12724 0.13707 Eigenvalues --- 0.15625 0.15976 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16015 0.16053 Eigenvalues --- 0.16396 0.17216 0.19362 0.22019 0.22153 Eigenvalues --- 0.22817 0.22963 0.23474 0.23564 0.23674 Eigenvalues --- 0.23682 0.23979 0.24638 0.24931 0.24963 Eigenvalues --- 0.24990 0.24999 0.25131 0.25211 0.25751 Eigenvalues --- 0.25920 0.26431 0.27245 0.31084 0.32865 Eigenvalues --- 0.33529 0.34332 0.34625 0.34998 0.35026 Eigenvalues --- 0.35243 0.35361 0.35381 0.35401 0.35546 Eigenvalues --- 0.35603 0.35853 0.35876 0.35935 0.36879 Eigenvalues --- 0.38633 0.40576 0.41085 0.41180 0.41873 Eigenvalues --- 0.43049 0.43113 0.43740 0.44768 0.44823 Eigenvalues --- 0.45617 0.45844 0.46118 0.46165 0.47546 Eigenvalues --- 0.48041 0.49100 0.49785 0.50558 0.51134 Eigenvalues --- 0.52300 0.52862 0.53565 0.54887 0.55020 Eigenvalues --- 0.58706 0.63686 1.25579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.34168312D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76099 0.10146 0.16510 -0.02756 Iteration 1 RMS(Cart)= 0.00109718 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38776 0.00005 -0.00006 0.00026 0.00021 3.38796 R2 3.22136 0.00003 -0.00008 0.00027 0.00019 3.22154 R3 2.55538 -0.00006 0.00008 -0.00024 -0.00017 2.55521 R4 2.59853 -0.00003 -0.00005 -0.00008 -0.00012 2.59840 R5 1.83108 -0.00011 -0.00010 0.00006 -0.00004 1.83105 R6 2.68507 0.00014 -0.00008 0.00041 0.00033 2.68540 R7 2.57967 0.00004 0.00002 0.00001 0.00003 2.57971 R8 2.49921 -0.00018 -0.00000 -0.00019 -0.00019 2.49902 R9 2.57702 -0.00009 -0.00008 0.00006 -0.00002 2.57700 R10 2.50161 -0.00004 0.00000 -0.00006 -0.00005 2.50156 R11 2.55834 0.00008 -0.00002 0.00015 0.00013 2.55846 R12 2.73703 -0.00005 0.00006 -0.00019 -0.00014 2.73689 R13 2.53862 -0.00004 0.00001 -0.00012 -0.00010 2.53852 R14 2.54760 0.00004 0.00006 -0.00000 0.00005 2.54765 R15 2.19880 0.00002 0.00001 -0.00001 0.00000 2.19881 R16 2.04332 -0.00005 -0.00003 -0.00002 -0.00005 2.04327 R17 2.04055 -0.00003 -0.00003 -0.00000 -0.00003 2.04052 R18 2.94449 -0.00002 0.00003 -0.00012 -0.00009 2.94440 R19 2.05514 -0.00004 -0.00001 -0.00004 -0.00006 2.05508 R20 2.06531 -0.00003 -0.00003 -0.00000 -0.00003 2.06528 R21 2.97815 0.00005 0.00011 -0.00002 0.00008 2.97823 R22 2.80309 0.00007 -0.00007 0.00022 0.00015 2.80323 R23 2.64840 -0.00003 -0.00001 -0.00002 -0.00004 2.64836 R24 2.64268 0.00019 -0.00004 0.00033 0.00029 2.64297 R25 2.62786 -0.00001 -0.00002 0.00002 0.00000 2.62786 R26 2.04567 0.00000 -0.00003 0.00006 0.00003 2.04570 R27 2.64669 0.00008 -0.00001 0.00018 0.00016 2.64686 R28 2.60598 -0.00005 0.00006 -0.00025 -0.00019 2.60579 R29 2.05663 -0.00002 -0.00001 -0.00002 -0.00003 2.05660 R30 2.58335 -0.00007 0.00005 -0.00020 -0.00015 2.58320 R31 2.61985 0.00001 0.00007 -0.00007 -0.00000 2.61985 R32 2.04828 -0.00004 0.00001 -0.00007 -0.00007 2.04821 R33 2.64685 -0.00004 0.00001 -0.00012 -0.00012 2.64673 R34 2.04193 -0.00003 -0.00001 -0.00002 -0.00003 2.04190 R35 2.78968 0.00003 0.00000 0.00005 0.00006 2.78973 R36 2.65543 0.00001 0.00001 -0.00000 0.00001 2.65545 R37 2.65624 0.00006 -0.00003 0.00013 0.00010 2.65634 R38 2.62424 -0.00004 0.00003 -0.00012 -0.00009 2.62415 R39 2.04931 -0.00003 -0.00003 0.00001 -0.00002 2.04928 R40 2.65513 0.00003 -0.00001 0.00007 0.00006 2.65519 R41 2.04890 -0.00002 -0.00002 0.00001 -0.00001 2.04888 R42 2.65574 0.00001 -0.00000 0.00002 0.00002 2.65576 R43 2.70823 -0.00005 0.00001 -0.00009 -0.00008 2.70816 R44 2.62354 -0.00006 0.00003 -0.00013 -0.00010 2.62344 R45 2.04913 -0.00002 -0.00003 0.00003 -0.00000 2.04913 R46 2.04726 -0.00003 -0.00001 -0.00003 -0.00004 2.04722 A1 1.54990 0.00000 0.00007 -0.00015 -0.00007 1.54982 A2 1.90163 0.00003 0.00011 -0.00012 -0.00000 1.90162 A3 1.78902 -0.00012 -0.00020 0.00005 -0.00015 1.78887 A4 1.78466 -0.00018 -0.00021 -0.00004 -0.00025 1.78441 A5 1.91084 0.00009 0.00012 -0.00002 0.00010 1.91094 A6 2.10993 -0.00009 -0.00003 -0.00017 -0.00020 2.10973 A7 2.26210 0.00000 -0.00009 0.00018 0.00010 2.26220 A8 1.96589 0.00001 0.00006 -0.00008 -0.00002 1.96587 A9 2.01223 0.00019 0.00024 0.00004 0.00028 2.01251 A10 2.14972 -0.00008 -0.00012 0.00001 -0.00011 2.14961 A11 2.12121 -0.00010 -0.00012 -0.00004 -0.00016 2.12105 A12 1.92802 0.00003 0.00005 -0.00002 0.00003 1.92804 A13 2.21358 -0.00002 -0.00001 -0.00003 -0.00004 2.21354 A14 2.14158 -0.00001 -0.00004 0.00005 0.00001 2.14160 A15 1.97222 -0.00005 0.00005 -0.00020 -0.00015 1.97206 A16 1.87458 0.00003 -0.00007 0.00027 0.00021 1.87479 A17 1.90663 0.00001 -0.00000 -0.00004 -0.00004 1.90659 A18 1.91530 0.00002 -0.00001 0.00015 0.00014 1.91544 A19 1.88079 0.00001 0.00006 -0.00015 -0.00009 1.88071 A20 1.91410 -0.00002 -0.00004 -0.00003 -0.00007 1.91404 A21 1.83211 -0.00004 0.00003 -0.00037 -0.00033 1.83178 A22 1.94669 -0.00004 -0.00004 -0.00023 -0.00027 1.94642 A23 1.95445 0.00001 0.00025 -0.00048 -0.00022 1.95422 A24 1.93220 0.00006 -0.00012 0.00049 0.00038 1.93257 A25 1.93746 -0.00000 -0.00015 0.00042 0.00027 1.93773 A26 1.86257 0.00000 0.00002 0.00017 0.00019 1.86276 A27 2.09791 -0.00014 -0.00004 -0.00026 -0.00030 2.09761 A28 2.11966 0.00018 0.00001 0.00035 0.00036 2.12002 A29 2.06427 -0.00004 0.00003 -0.00009 -0.00006 2.06422 A30 2.08138 0.00004 0.00001 0.00014 0.00015 2.08153 A31 2.13154 -0.00002 -0.00006 -0.00000 -0.00006 2.13148 A32 2.06852 -0.00002 0.00007 -0.00017 -0.00010 2.06843 A33 2.06634 -0.00001 -0.00001 0.00000 -0.00001 2.06633 A34 2.08816 0.00003 0.00002 0.00005 0.00008 2.08824 A35 2.12710 -0.00002 -0.00002 -0.00005 -0.00007 2.12703 A36 2.05087 -0.00001 0.00004 -0.00022 -0.00018 2.05069 A37 2.07721 0.00001 -0.00004 0.00015 0.00011 2.07732 A38 2.15317 0.00001 -0.00000 0.00006 0.00006 2.15323 A39 2.12229 0.00006 -0.00005 0.00046 0.00041 2.12270 A40 2.06210 0.00012 -0.00000 0.00036 0.00036 2.06245 A41 2.10352 -0.00009 0.00001 -0.00014 -0.00013 2.10339 A42 2.11667 -0.00003 -0.00001 -0.00024 -0.00025 2.11642 A43 2.23926 0.00005 0.00024 -0.00023 0.00001 2.23926 A44 2.03719 -0.00001 -0.00012 0.00019 0.00007 2.03727 A45 2.00672 -0.00004 -0.00012 0.00004 -0.00008 2.00664 A46 1.95968 -0.00002 -0.00008 0.00010 0.00002 1.95971 A47 2.19242 0.00005 0.00012 -0.00008 0.00004 2.19247 A48 2.13013 -0.00003 -0.00003 -0.00002 -0.00005 2.13008 A49 1.94963 -0.00000 -0.00000 -0.00000 -0.00001 1.94962 A50 2.09969 0.00001 -0.00005 0.00010 0.00005 2.09974 A51 2.23384 -0.00000 0.00005 -0.00010 -0.00005 2.23379 A52 1.99962 0.00001 -0.00005 0.00013 0.00008 1.99970 A53 2.09337 0.00001 0.00003 -0.00006 -0.00002 2.09335 A54 2.19015 -0.00002 0.00002 -0.00007 -0.00005 2.19010 A55 2.12413 -0.00002 -0.00001 -0.00003 -0.00004 2.12409 A56 2.08404 0.00001 -0.00000 0.00004 0.00004 2.08408 A57 2.07502 0.00000 0.00001 -0.00001 -0.00000 2.07502 A58 2.10828 -0.00001 -0.00001 0.00001 -0.00000 2.10828 A59 2.10525 0.00001 0.00001 0.00000 0.00002 2.10527 A60 2.06964 -0.00000 -0.00001 -0.00001 -0.00002 2.06963 A61 2.09205 -0.00001 -0.00002 0.00001 -0.00001 2.09205 A62 2.09985 -0.00001 0.00000 -0.00004 -0.00003 2.09982 A63 2.09128 0.00002 0.00002 0.00002 0.00004 2.09132 A64 2.09070 0.00002 0.00004 -0.00002 0.00002 2.09072 A65 2.09478 0.00003 0.00000 0.00002 0.00002 2.09480 A66 2.09771 -0.00006 -0.00004 -0.00000 -0.00004 2.09767 A67 2.09269 -0.00002 -0.00003 0.00001 -0.00001 2.09267 A68 2.09077 0.00002 0.00003 -0.00000 0.00003 2.09079 A69 2.09973 0.00000 0.00000 -0.00001 -0.00001 2.09972 A70 2.10763 0.00001 0.00001 -0.00001 0.00000 2.10764 A71 2.07692 0.00001 0.00002 -0.00001 0.00001 2.07693 A72 2.09863 -0.00001 -0.00003 0.00002 -0.00001 2.09862 A73 3.14326 -0.00023 -0.00100 -0.00198 -0.00298 3.14029 A74 3.14129 0.00001 0.00005 0.00041 0.00046 3.14175 D1 -0.00408 -0.00005 -0.00080 -0.00108 -0.00188 -0.00596 D2 3.09142 -0.00003 -0.00049 -0.00104 -0.00153 3.08989 D3 -0.00226 0.00005 0.00080 0.00108 0.00188 -0.00038 D4 3.13276 0.00002 0.00028 0.00028 0.00057 3.13333 D5 -2.92046 0.00001 -0.00030 0.00150 0.00120 -2.91927 D6 -0.82719 0.00004 -0.00044 0.00174 0.00130 -0.82589 D7 1.25890 0.00003 -0.00027 0.00148 0.00120 1.26010 D8 0.00325 -0.00004 -0.00026 -0.00068 -0.00094 0.00231 D9 3.13713 0.00001 0.00008 0.00006 0.00014 3.13727 D10 -0.00473 0.00002 0.00009 0.00031 0.00040 -0.00433 D11 3.13442 0.00002 0.00015 0.00020 0.00035 3.13477 D12 -0.00259 -0.00003 -0.00023 -0.00050 -0.00072 -0.00331 D13 -3.11949 -0.00002 -0.00019 -0.00028 -0.00047 -3.11996 D14 -0.00043 0.00004 0.00030 0.00074 0.00104 0.00061 D15 -3.13446 -0.00000 -0.00003 0.00001 -0.00001 -3.13447 D16 0.00487 0.00001 0.00009 0.00012 0.00020 0.00507 D17 -3.13440 0.00001 0.00003 0.00022 0.00025 -3.13415 D18 3.11896 -0.00000 0.00005 -0.00013 -0.00009 3.11887 D19 -0.02031 -0.00000 -0.00001 -0.00003 -0.00004 -0.02035 D20 1.79873 0.00001 -0.00006 0.00011 0.00006 1.79879 D21 -0.31607 -0.00001 -0.00003 -0.00013 -0.00016 -0.31624 D22 -2.39101 -0.00001 0.00005 -0.00023 -0.00018 -2.39119 D23 -1.31265 0.00001 -0.00002 0.00038 0.00037 -1.31228 D24 2.85573 -0.00000 0.00001 0.00014 0.00015 2.85588 D25 0.78080 0.00000 0.00009 0.00004 0.00013 0.78093 D26 0.00956 0.00004 0.00057 0.00077 0.00135 0.01091 D27 -3.08782 0.00002 0.00027 0.00074 0.00101 -3.08682 D28 -0.01160 0.00000 0.00005 0.00007 0.00011 -0.01149 D29 3.13979 -0.00001 -0.00020 -0.00020 -0.00040 3.13939 D30 1.12388 -0.00002 -0.00008 0.00055 0.00047 1.12434 D31 -0.97901 0.00002 0.00001 0.00078 0.00079 -0.97822 D32 -3.04429 -0.00002 0.00016 -0.00002 0.00014 -3.04415 D33 -3.06773 -0.00000 -0.00013 0.00086 0.00073 -3.06700 D34 1.11257 0.00003 -0.00005 0.00110 0.00105 1.11362 D35 -0.95271 -0.00001 0.00010 0.00030 0.00040 -0.95231 D36 -0.98432 -0.00000 -0.00015 0.00083 0.00068 -0.98365 D37 -3.08721 0.00003 -0.00006 0.00106 0.00100 -3.08621 D38 1.13070 -0.00001 0.00009 0.00026 0.00035 1.13105 D39 -0.04781 0.00001 0.00045 -0.00125 -0.00079 -0.04861 D40 -3.13284 0.00001 0.00031 -0.00119 -0.00089 -3.13373 D41 1.98540 -0.00002 0.00040 -0.00153 -0.00114 1.98426 D42 -1.09963 -0.00003 0.00025 -0.00148 -0.00123 -1.10086 D43 -2.18750 0.00001 0.00015 -0.00063 -0.00048 -2.18797 D44 1.01066 0.00001 0.00001 -0.00058 -0.00057 1.01009 D45 0.12515 -0.00000 0.00042 -0.00084 -0.00041 0.12474 D46 -3.01035 -0.00001 0.00040 -0.00094 -0.00055 -3.01090 D47 -1.91629 0.00004 0.00032 -0.00035 -0.00003 -1.91632 D48 1.23140 0.00003 0.00029 -0.00046 -0.00016 1.23123 D49 2.25997 -0.00004 0.00054 -0.00130 -0.00076 2.25921 D50 -0.87553 -0.00004 0.00052 -0.00141 -0.00089 -0.87643 D51 -3.10715 -0.00001 -0.00005 -0.00009 -0.00014 -3.10730 D52 -0.02996 -0.00000 0.00030 -0.00060 -0.00029 -0.03026 D53 -0.02035 0.00000 0.00009 -0.00013 -0.00004 -0.02039 D54 3.05684 0.00001 0.00044 -0.00063 -0.00019 3.05665 D55 0.05561 0.00002 0.00008 0.00048 0.00056 0.05617 D56 -3.13133 -0.00000 0.00018 -0.00015 0.00003 -3.13129 D57 -3.03048 0.00002 -0.00006 0.00054 0.00048 -3.03000 D58 0.06577 -0.00000 0.00004 -0.00009 -0.00005 0.06572 D59 -3.13603 0.00001 0.00010 -0.00002 0.00008 -3.13595 D60 -0.05507 -0.00000 -0.00015 0.00017 0.00002 -0.05505 D61 0.06763 0.00000 -0.00024 0.00046 0.00022 0.06786 D62 -3.13459 -0.00001 -0.00049 0.00065 0.00016 -3.13443 D63 -3.11861 -0.00001 -0.00017 0.00018 0.00001 -3.11860 D64 0.08761 -0.00000 -0.00009 0.00021 0.00013 0.08774 D65 0.08436 0.00000 0.00008 -0.00001 0.00008 0.08443 D66 -2.99261 0.00001 0.00017 0.00003 0.00020 -2.99241 D67 -0.03846 -0.00000 0.00005 -0.00021 -0.00016 -0.03862 D68 3.03546 -0.00001 -0.00004 -0.00024 -0.00029 3.03517 D69 3.05904 -0.00001 -0.00001 -0.00037 -0.00038 3.05866 D70 -0.03614 0.00000 -0.00011 0.00026 0.00015 -0.03599 D71 0.06658 -0.00001 -0.00008 -0.00022 -0.00030 0.06627 D72 -3.12534 0.00001 0.00026 -0.00017 0.00008 -3.12526 D73 -3.08102 -0.00001 -0.00005 -0.00012 -0.00017 -3.08119 D74 0.01025 0.00002 0.00028 -0.00007 0.00022 0.01046 D75 0.00833 -0.00004 -0.00067 -0.00091 -0.00159 0.00675 D76 3.13951 -0.00003 -0.00041 -0.00063 -0.00104 3.13846 D77 -3.12606 -0.00000 -0.00011 -0.00004 -0.00015 -3.12621 D78 0.00511 0.00001 0.00015 0.00024 0.00039 0.00551 D79 -3.08113 0.00000 0.00027 -0.00014 0.00013 -3.08100 D80 0.06020 0.00000 0.00023 -0.00011 0.00012 0.06032 D81 0.07140 -0.00001 -0.00001 -0.00044 -0.00044 0.07096 D82 -3.07046 -0.00001 -0.00005 -0.00040 -0.00045 -3.07091 D83 -3.13919 -0.00000 -0.00002 0.00002 0.00000 -3.13918 D84 0.00798 -0.00000 -0.00002 -0.00000 -0.00002 0.00796 D85 0.00267 0.00000 0.00003 -0.00002 0.00001 0.00268 D86 -3.13335 -0.00000 0.00003 -0.00004 -0.00001 -3.13336 D87 3.13940 0.00000 0.00002 -0.00000 0.00002 3.13942 D88 -0.00134 0.00000 0.00004 -0.00002 0.00002 -0.00132 D89 -0.00245 0.00000 -0.00002 0.00003 0.00001 -0.00244 D90 3.13999 0.00000 -0.00000 0.00001 0.00001 3.14000 D91 -0.00099 -0.00000 -0.00001 0.00000 -0.00001 -0.00101 D92 -3.14062 -0.00000 -0.00001 -0.00001 -0.00002 -3.14064 D93 3.13514 0.00000 -0.00001 0.00002 0.00001 3.13514 D94 -0.00449 0.00000 -0.00000 0.00001 0.00000 -0.00449 D95 -0.00094 -0.00000 -0.00000 -0.00001 -0.00001 -0.00095 D96 3.14154 -0.00000 0.00001 -0.00003 -0.00002 3.14153 D97 3.13870 -0.00000 -0.00001 0.00001 -0.00000 3.13869 D98 -0.00201 -0.00000 0.00000 -0.00002 -0.00001 -0.00202 D99 0.00116 0.00000 0.00001 0.00002 0.00003 0.00119 D100 -3.14098 -0.00000 0.00001 -0.00001 -0.00000 -3.14099 D101 -3.14133 0.00000 -0.00000 0.00004 0.00004 -3.14129 D102 -0.00028 -0.00000 -0.00001 0.00001 0.00001 -0.00028 D103 0.00056 -0.00000 0.00000 -0.00003 -0.00003 0.00052 D104 3.14129 -0.00000 -0.00002 -0.00001 -0.00003 3.14126 D105 -3.14049 0.00000 0.00001 -0.00000 0.00000 -3.14048 D106 0.00025 -0.00000 -0.00001 0.00002 0.00000 0.00025 Item Value Threshold Converged? Maximum Force 0.000229 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.005877 0.000006 NO RMS Displacement 0.001097 0.000004 NO Predicted change in Energy=-1.169983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175447 5.324402 7.730192 2 9 0 -0.342170 7.442096 1.381316 3 9 0 2.914829 10.184596 4.809889 4 8 0 2.683622 5.923879 5.015664 5 1 0 1.732573 5.740096 4.991426 6 7 0 5.235485 6.057726 1.638875 7 7 0 4.966670 8.135358 2.517580 8 7 0 4.760421 7.180167 3.468751 9 7 0 1.863837 7.709626 8.759164 10 7 0 -0.066157 9.172762 15.991961 11 6 0 5.246959 7.409221 1.446821 12 6 0 4.922658 5.953373 2.919524 13 6 0 4.393406 7.545189 4.821391 14 6 0 2.880004 7.327337 5.121158 15 6 0 1.987711 8.115242 4.088281 16 6 0 1.182172 7.418408 3.177459 17 6 0 0.434010 8.131865 2.247397 18 6 0 0.410662 9.532269 2.234707 19 6 0 1.240212 10.190839 3.117636 20 6 0 2.024779 9.510983 4.006939 21 6 0 2.525468 7.837595 6.468170 22 6 0 2.182334 7.112400 7.598817 23 6 0 1.746003 5.482570 9.372383 24 6 0 1.627876 6.826168 9.749799 25 6 0 1.266392 7.309182 11.097160 26 6 0 1.082900 6.425141 12.173912 27 6 0 0.740180 6.899862 13.433081 28 6 0 0.574677 8.279809 13.639393 29 6 0 0.758175 9.172653 12.569713 30 6 0 1.100445 8.687979 11.314635 31 6 0 0.220928 8.773409 14.937461 32 1 0 5.473348 7.869480 0.494973 33 1 0 4.801698 5.040826 3.483960 34 1 0 1.166011 6.336888 3.133441 35 1 0 -0.295175 10.042662 1.582247 36 1 0 2.525999 8.913719 6.597481 37 1 0 1.592671 4.604343 9.982909 38 1 0 1.211280 5.356753 12.039513 39 1 0 0.601394 6.210767 14.258564 40 1 0 0.631020 10.237679 12.728987 41 1 0 1.242939 9.371256 10.486106 42 1 0 4.647325 8.594055 4.955791 43 1 0 4.963982 6.935370 5.526372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.150613 0.000000 3 F 5.718072 5.466668 0.000000 4 O 2.826000 4.966779 4.271944 0.000000 5 H 2.805313 4.498251 4.602636 0.968948 0.000000 6 N 6.856073 5.752656 5.698406 4.234692 4.859102 7 N 6.547040 5.473161 3.696499 4.042693 4.724043 8 N 5.318443 5.519278 3.772460 2.878245 3.682419 9 N 2.616329 7.705238 4.777744 4.227852 4.253484 10 N 9.385706 14.715378 11.616747 11.772664 11.663207 11 C 7.298042 5.589610 4.944872 4.638273 5.263185 12 C 5.575419 5.683379 5.050555 3.067238 3.809843 13 C 4.279294 5.854095 3.025358 2.364265 3.219830 14 C 3.363809 4.937813 2.874374 1.421052 1.962846 15 C 4.592118 3.634437 2.379599 2.479194 2.553837 16 C 5.108703 2.355910 3.649482 2.804812 2.531827 17 C 6.401210 1.352159 4.115159 4.195147 3.864779 18 C 7.142897 2.379886 3.650746 5.091223 4.871091 19 C 6.769975 3.615844 2.380777 4.888036 4.854135 20 C 5.604711 4.095930 1.375017 3.784035 3.908221 21 C 2.833964 5.852850 2.899985 2.407716 2.684950 22 C 1.792832 6.718567 4.213437 2.887308 2.980602 23 C 1.704767 8.488661 6.655190 4.478268 4.388540 24 C 2.575645 8.619278 6.110482 4.933635 4.881867 25 C 4.012755 9.848998 7.107399 6.396264 6.321340 26 C 4.706584 10.933671 8.468666 7.352149 7.244272 27 C 6.088104 12.112413 9.480401 8.693815 8.578545 28 C 6.798202 12.320830 9.330845 9.185138 9.087255 29 C 6.343395 11.374789 8.117269 8.445444 8.376295 30 C 5.031651 10.114553 6.916904 7.058593 7.005181 31 C 8.225602 13.632995 10.574321 10.612575 10.507601 32 H 8.348771 5.898178 5.524878 5.657259 6.224609 33 H 5.000810 6.053643 5.637085 2.759012 3.490124 34 H 4.813960 2.562428 4.546834 2.452852 2.032058 35 H 8.134076 2.608740 4.554332 6.134001 5.852037 36 H 3.780095 6.131921 2.227510 3.386168 3.644286 37 H 2.435743 9.261958 7.723177 5.254034 5.120978 38 H 4.415984 10.970827 8.858759 7.198881 7.077728 39 H 6.773693 12.970351 10.508128 9.478881 9.347777 40 H 7.177291 11.727405 8.242009 9.072894 9.017290 41 H 4.984141 9.440945 5.972954 6.624630 6.604285 42 H 4.949557 6.244914 2.356406 3.315050 4.079477 43 H 3.902303 6.752297 3.907665 2.546365 3.486668 6 7 8 9 10 6 N 0.000000 7 N 2.271770 0.000000 8 N 2.198636 1.363692 0.000000 9 N 8.049552 6.983279 6.054668 0.000000 10 N 15.614798 14.420974 13.568238 7.627515 0.000000 11 C 1.365121 1.323768 2.092220 8.062637 15.585261 12 C 1.322426 2.219134 1.353881 6.822185 14.357623 13 C 3.612485 2.446319 1.448302 4.683142 12.137476 14 C 4.391639 3.433030 2.507604 3.796555 11.413142 15 C 4.558617 3.367744 2.991003 4.690098 12.125771 16 C 4.544011 3.907925 3.597982 5.630712 12.994135 17 C 5.265597 4.540706 4.595135 6.680255 13.792993 18 C 5.975482 4.773739 5.096632 6.928369 13.770208 19 C 5.935618 4.297855 4.645353 6.194528 12.980421 20 C 5.276489 3.572849 3.634018 5.084726 12.170750 21 C 5.816718 4.653524 3.797860 2.388051 9.960009 22 C 6.779009 5.883701 4.869144 1.343326 8.930043 23 C 8.503789 8.024856 6.842619 2.312942 7.792320 24 C 8.910242 8.072578 7.027782 1.348159 6.880468 25 C 10.333391 9.379969 8.391514 2.446123 5.404414 26 C 11.329870 10.547666 9.480193 3.730987 4.842236 27 C 12.649911 11.770209 10.748432 4.874815 3.516265 28 C 13.064196 11.958478 11.053128 5.079732 2.596653 29 C 12.216066 10.946816 10.139797 4.228855 3.520128 30 C 10.846064 9.625033 8.787879 2.840840 4.844931 31 C 14.469731 13.310997 12.436911 6.480906 1.163559 32 H 2.155817 2.101988 3.134768 9.019478 16.508824 33 H 2.150951 3.246111 2.139793 6.601614 14.043468 34 H 4.344223 4.249563 3.707200 5.832678 13.225050 35 H 6.816973 5.674475 6.108341 7.849365 14.437764 36 H 6.331333 4.817500 4.217440 2.561479 9.748981 37 H 9.219833 8.920935 7.687898 3.348710 7.728574 38 H 11.174026 10.606169 9.454058 4.089319 5.640533 39 H 13.444506 12.673215 11.604194 5.838128 3.496242 40 H 12.714703 11.291167 10.590199 4.865222 3.502442 41 H 10.256383 8.882062 8.149652 2.475653 5.662823 42 H 4.216732 2.501451 2.055033 4.795380 12.014527 43 H 3.994572 3.239261 2.082107 4.545472 11.825260 11 12 13 14 15 11 C 0.000000 12 C 2.096072 0.000000 13 C 3.483499 2.535958 0.000000 14 C 4.371491 3.302636 1.558109 0.000000 15 C 4.254230 3.827999 2.578716 1.576012 0.000000 16 C 4.417882 4.025430 3.609793 2.582420 1.401452 17 C 4.932303 5.034435 4.758828 3.858582 2.408966 18 C 5.340212 5.799619 5.147978 4.392150 2.816166 19 C 5.155875 5.617453 4.454759 3.860397 2.410190 20 C 4.621044 4.715587 3.184034 2.596383 1.398601 21 C 5.727474 4.678643 2.507304 1.483408 2.455635 22 C 6.879468 5.545132 3.576344 2.582969 3.656149 23 C 8.875991 7.207786 5.654615 4.770958 5.908563 24 C 9.076186 7.633479 5.696872 4.821131 5.817557 25 C 10.439538 9.059813 7.015639 6.190046 7.091855 26 C 11.548952 10.030454 8.140855 7.333817 8.309787 27 C 12.815652 11.354463 9.376764 8.593581 9.505723 28 C 13.086137 11.799697 9.637402 8.875926 9.656474 29 C 12.123432 10.992398 8.712062 7.961678 8.635077 30 C 10.779729 9.621084 7.369652 6.586147 7.303113 31 C 14.460961 13.209454 11.011493 10.272372 11.011786 32 H 1.081251 3.138977 4.470943 5.331130 5.012178 33 H 3.155548 1.079796 2.868319 3.406092 4.211384 34 H 4.544087 3.782227 3.837349 2.805313 2.179324 35 H 6.137475 6.762867 6.221914 5.475276 3.899580 36 H 6.016347 5.294807 2.917975 2.195781 2.687639 37 H 9.699792 7.924652 6.567645 5.719138 6.872343 38 H 11.519742 9.864303 8.186359 7.384543 8.451876 39 H 13.680582 12.137273 10.257693 9.483194 10.439519 40 H 12.513766 11.532519 9.161612 8.450271 9.000397 41 H 10.079208 9.081598 6.734164 5.969946 6.562349 42 H 3.751835 3.345952 1.087501 2.180675 2.838200 43 H 4.116716 2.785979 1.092902 2.158889 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390605 0.000000 18 C 2.439758 1.400657 0.000000 19 C 2.773684 2.376269 1.378924 0.000000 20 C 2.403517 2.743811 2.397214 1.366971 0.000000 21 C 3.578958 4.719715 5.026583 4.291354 3.018042 22 C 4.543388 5.721332 6.145589 5.517732 4.321992 23 C 6.514788 7.713982 8.314423 7.845093 6.715194 24 C 6.614004 7.708190 8.079679 7.446938 6.351867 25 C 7.920902 8.926811 9.177007 8.483951 7.462862 26 C 9.051664 10.093050 10.435227 9.809249 8.781174 27 C 10.278231 11.257490 11.508333 10.839233 9.865105 28 C 10.514901 11.393825 11.474426 10.714586 9.818491 29 C 9.564078 10.379717 10.347098 9.518972 8.662555 30 C 8.236026 9.108688 9.145147 8.334801 7.411758 31 C 11.876771 12.708057 12.726816 11.948068 11.102893 32 H 5.080687 5.341794 5.605562 5.494225 5.188551 33 H 4.341406 5.491840 6.404287 6.272242 5.288392 34 H 1.082536 2.131394 3.404223 3.854698 3.402258 35 H 3.407927 2.150647 1.088306 2.176417 3.397646 36 H 3.967163 4.889882 4.887848 3.923469 2.705338 37 H 7.375746 8.580446 9.258307 8.858055 7.744292 38 H 9.098752 10.207396 10.686916 10.147371 9.079740 39 H 11.161836 12.164981 12.475652 11.847757 10.863391 40 H 9.974154 10.692848 10.520270 9.630752 8.862549 41 H 7.565292 8.370591 8.294830 7.413911 6.527665 42 H 4.068402 5.030014 5.121900 4.187714 2.935783 43 H 4.478036 5.718734 6.189642 5.501505 4.193015 21 22 23 24 25 21 C 0.000000 22 C 1.386366 0.000000 23 C 3.819445 2.447911 0.000000 24 C 3.549330 2.239660 1.400590 0.000000 25 C 4.826183 3.621613 2.557615 1.476264 0.000000 26 C 6.052398 4.755269 3.029309 2.516773 1.405203 27 C 7.250971 6.013620 4.416974 3.789459 2.429191 28 C 7.444971 6.358929 5.234876 4.283836 2.807764 29 C 6.491112 5.566209 4.981509 3.770184 2.428831 30 C 5.122701 4.178545 3.803122 2.488621 1.405672 31 C 8.826979 7.775717 6.642708 5.716913 4.240858 32 H 6.661088 7.865655 9.919620 10.076108 11.420104 33 H 4.680667 5.299484 6.648755 7.247160 8.695093 34 H 3.901366 4.644772 6.323816 6.650481 8.023481 35 H 6.057276 7.136077 9.254570 8.986259 10.022174 36 H 1.083866 2.089385 4.481212 3.886078 4.940471 37 H 4.865945 3.510263 1.080525 2.234297 2.943495 38 H 6.238713 4.872888 2.723113 2.752367 2.168652 39 H 8.187727 6.903952 5.071012 4.664906 3.412216 40 H 6.967580 6.204240 5.926301 4.637639 3.412133 41 H 4.487851 3.784354 4.076191 2.677274 2.150833 42 H 2.713264 3.906029 6.132316 5.935066 7.127273 43 H 2.765383 3.473317 5.220902 5.383202 6.696684 26 27 28 29 30 26 C 0.000000 27 C 1.388640 0.000000 28 C 2.417792 1.405065 0.000000 29 C 2.794803 2.431318 1.405368 0.000000 30 C 2.420558 2.795526 2.418168 1.388264 0.000000 31 C 3.727541 2.458243 1.433095 2.460541 3.729038 32 H 12.560246 13.810781 14.033572 13.028064 11.698602 33 H 9.553066 10.905822 11.466977 10.769075 9.397897 34 H 9.041284 10.323800 10.700451 9.861598 8.512571 35 H 11.276920 12.304121 12.216344 11.072076 9.924832 36 H 6.274722 7.346441 7.334714 6.233763 4.933022 37 H 2.894074 4.230819 5.283487 5.315768 4.323408 38 H 1.084435 2.131936 3.392512 3.879112 3.410983 39 H 2.150250 1.084222 2.159866 3.413146 3.879736 40 H 3.879143 3.413017 2.159924 1.084352 2.149959 41 H 3.399102 3.878816 3.403094 2.148454 1.083342 42 H 8.337301 9.486860 9.596362 8.569251 7.281763 43 H 7.714462 8.964252 9.321729 8.503111 7.176527 31 32 33 34 35 31 C 0.000000 32 H 15.394495 0.000000 33 H 12.887914 4.169705 0.000000 34 H 12.089860 5.278589 3.875676 0.000000 35 H 13.425316 6.259452 7.390060 4.274813 0.000000 36 H 8.653804 6.856960 5.465539 4.526500 5.863967 37 H 6.618940 10.758332 7.261179 7.078062 10.183830 38 H 4.588294 12.560073 9.283771 8.959958 11.557749 39 H 2.678207 14.694342 11.623399 11.140155 13.273141 40 H 2.681347 13.368904 11.396156 10.371928 11.186853 41 H 4.606136 10.953284 8.969250 7.954558 9.060645 42 H 10.920573 4.594150 3.849098 4.531590 6.156912 43 H 10.697829 5.142664 2.790534 4.528673 7.271184 36 37 38 39 40 36 H 0.000000 37 H 5.559042 0.000000 38 H 6.632964 2.222881 0.000000 39 H 8.348787 4.673804 2.454686 0.000000 40 H 6.552800 6.340362 4.963418 4.307727 0.000000 41 H 4.120314 4.806139 4.304685 4.963034 2.481058 42 H 2.701361 7.107787 8.512676 10.420710 8.902516 43 H 3.317363 6.054762 7.680873 9.788176 9.030917 41 42 43 41 H 0.000000 42 H 6.540510 0.000000 43 H 6.661731 1.782434 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): 0.3102579 0.0577534 0.0546022 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 2787.1542872711 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000633 0.000378 -0.000350 Rot= 1.000000 -0.000010 0.000000 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= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2752 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2477 2252. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795190 A.U. after 9 cycles NFock= 9 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 0.000055947 -0.000006735 0.000049284 2 9 0.000001766 -0.000008459 0.000007838 3 9 -0.000001068 -0.000020695 -0.000020896 4 8 -0.000118290 -0.000082634 0.000035472 5 1 0.000094064 0.000009494 -0.000036052 6 7 0.000047734 -0.000063309 -0.000001881 7 7 0.000050391 0.000058027 0.000023557 8 7 -0.000005739 0.000003934 -0.000052264 9 7 0.000011197 0.000001451 -0.000031709 10 7 -0.000015017 0.000013031 0.000013737 11 6 -0.000083019 -0.000013657 0.000065498 12 6 -0.000003844 -0.000001380 -0.000050552 13 6 -0.000018614 0.000002849 0.000007929 14 6 0.000014391 0.000085746 -0.000014645 15 6 -0.000000124 -0.000034158 0.000023352 16 6 0.000007423 0.000019227 -0.000005033 17 6 -0.000004661 -0.000040896 -0.000036449 18 6 -0.000001030 0.000041803 -0.000000212 19 6 0.000003698 -0.000005341 0.000020221 20 6 0.000003275 0.000044706 0.000004210 21 6 0.000007018 -0.000021959 -0.000007388 22 6 -0.000029730 0.000022008 -0.000015427 23 6 -0.000057288 -0.000005196 -0.000014479 24 6 0.000031579 -0.000020755 0.000024774 25 6 0.000000055 0.000003463 0.000009521 26 6 0.000003949 -0.000027246 -0.000003520 27 6 -0.000005216 -0.000018400 0.000030535 28 6 -0.000009540 0.000005442 -0.000002062 29 6 -0.000003346 0.000028183 -0.000006545 30 6 0.000003677 0.000010024 0.000001466 31 6 0.000031330 -0.000028373 -0.000023514 32 1 -0.000005871 -0.000006467 0.000018905 33 1 0.000005451 0.000021311 -0.000005563 34 1 -0.000009792 0.000013099 0.000003171 35 1 -0.000002230 -0.000008260 0.000009571 36 1 0.000004335 -0.000003058 -0.000003215 37 1 0.000000373 0.000010236 -0.000011809 38 1 -0.000005327 0.000021716 0.000008017 39 1 0.000003113 0.000006383 -0.000013660 40 1 0.000003382 -0.000013824 -0.000005723 41 1 -0.000002524 -0.000004095 0.000011360 42 1 0.000007772 -0.000008716 0.000002618 43 1 -0.000009647 0.000021480 -0.000008436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118290 RMS 0.000028489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093358 RMS 0.000017350 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= -1.00D-06 DEPred=-1.17D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 6.95D-03 DXNew= 1.4912D-01 2.0848D-02 Trust test= 8.58D-01 RLast= 6.95D-03 DXMaxT set to 8.87D-02 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00842 0.00890 0.01075 0.01082 Eigenvalues --- 0.01181 0.01454 0.01491 0.01602 0.01640 Eigenvalues --- 0.01730 0.01738 0.01764 0.01957 0.02020 Eigenvalues --- 0.02021 0.02039 0.02058 0.02086 0.02093 Eigenvalues --- 0.02125 0.02129 0.02130 0.02156 0.02162 Eigenvalues --- 0.02166 0.02191 0.02233 0.02255 0.02274 Eigenvalues --- 0.02308 0.02412 0.02447 0.02450 0.03263 Eigenvalues --- 0.04124 0.04430 0.05465 0.06813 0.07234 Eigenvalues --- 0.07746 0.07999 0.09497 0.12663 0.13564 Eigenvalues --- 0.15705 0.15978 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16029 0.16042 Eigenvalues --- 0.16336 0.17197 0.19530 0.22021 0.22175 Eigenvalues --- 0.22863 0.22964 0.23420 0.23587 0.23660 Eigenvalues --- 0.23680 0.23997 0.24529 0.24920 0.24969 Eigenvalues --- 0.24994 0.24999 0.25076 0.25203 0.25776 Eigenvalues --- 0.25896 0.26469 0.27193 0.30744 0.32930 Eigenvalues --- 0.33735 0.34362 0.34729 0.34991 0.35000 Eigenvalues --- 0.35233 0.35357 0.35391 0.35413 0.35545 Eigenvalues --- 0.35616 0.35851 0.35880 0.35963 0.36879 Eigenvalues --- 0.38269 0.40072 0.40582 0.41143 0.41880 Eigenvalues --- 0.43089 0.43308 0.43778 0.44797 0.44812 Eigenvalues --- 0.45753 0.45768 0.46084 0.46151 0.47558 Eigenvalues --- 0.47949 0.49062 0.50509 0.50556 0.51229 Eigenvalues --- 0.52345 0.53000 0.53231 0.54536 0.54933 Eigenvalues --- 0.58610 0.62422 1.25601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.68093525D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08002 0.06934 -0.04235 -0.12021 0.01321 Iteration 1 RMS(Cart)= 0.00083915 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38796 0.00001 0.00006 0.00009 0.00015 3.38811 R2 3.22154 -0.00001 0.00007 -0.00001 0.00006 3.22160 R3 2.55521 -0.00000 -0.00006 -0.00002 -0.00009 2.55512 R4 2.59840 -0.00002 0.00004 -0.00008 -0.00005 2.59836 R5 1.83105 -0.00009 0.00008 -0.00021 -0.00013 1.83092 R6 2.68540 0.00008 0.00008 0.00024 0.00032 2.68571 R7 2.57971 0.00002 -0.00002 0.00005 0.00004 2.57974 R8 2.49902 -0.00005 -0.00001 -0.00013 -0.00014 2.49889 R9 2.57700 -0.00004 0.00006 -0.00010 -0.00004 2.57697 R10 2.50156 -0.00001 -0.00001 -0.00003 -0.00004 2.50152 R11 2.55846 0.00002 0.00003 0.00006 0.00009 2.55855 R12 2.73689 0.00000 -0.00005 -0.00002 -0.00007 2.73683 R13 2.53852 -0.00000 -0.00001 -0.00003 -0.00004 2.53848 R14 2.54765 0.00003 -0.00004 0.00009 0.00004 2.54769 R15 2.19881 0.00002 -0.00001 0.00002 0.00001 2.19882 R16 2.04327 -0.00002 0.00002 -0.00008 -0.00006 2.04321 R17 2.04052 -0.00002 0.00002 -0.00007 -0.00005 2.04047 R18 2.94440 -0.00001 -0.00003 -0.00006 -0.00009 2.94431 R19 2.05508 -0.00001 0.00001 -0.00004 -0.00003 2.05505 R20 2.06528 -0.00002 0.00002 -0.00008 -0.00006 2.06523 R21 2.97823 -0.00000 -0.00010 0.00002 -0.00008 2.97815 R22 2.80323 -0.00001 0.00007 0.00002 0.00009 2.80333 R23 2.64836 -0.00000 0.00001 -0.00002 -0.00001 2.64835 R24 2.64297 0.00002 0.00003 0.00009 0.00012 2.64310 R25 2.62786 -0.00000 0.00001 -0.00001 0.00001 2.62787 R26 2.04570 -0.00001 0.00003 -0.00004 -0.00001 2.04569 R27 2.64686 0.00004 0.00001 0.00012 0.00013 2.64699 R28 2.60579 0.00001 -0.00005 -0.00001 -0.00006 2.60573 R29 2.05660 -0.00001 0.00001 -0.00003 -0.00003 2.05657 R30 2.58320 -0.00001 -0.00004 -0.00005 -0.00009 2.58311 R31 2.61985 0.00001 -0.00005 0.00005 0.00001 2.61986 R32 2.04821 -0.00000 -0.00001 -0.00002 -0.00002 2.04819 R33 2.64673 -0.00001 -0.00001 -0.00005 -0.00006 2.64667 R34 2.04190 -0.00002 0.00001 -0.00005 -0.00004 2.04185 R35 2.78973 0.00002 -0.00000 0.00006 0.00006 2.78980 R36 2.65545 0.00001 -0.00001 0.00004 0.00002 2.65547 R37 2.65634 0.00001 0.00002 0.00004 0.00006 2.65640 R38 2.62415 0.00000 -0.00003 -0.00001 -0.00004 2.62411 R39 2.04928 -0.00002 0.00003 -0.00008 -0.00005 2.04923 R40 2.65519 0.00000 0.00001 0.00002 0.00003 2.65522 R41 2.04888 -0.00002 0.00002 -0.00005 -0.00003 2.04885 R42 2.65576 0.00001 0.00000 0.00003 0.00003 2.65579 R43 2.70816 -0.00002 -0.00001 -0.00006 -0.00007 2.70809 R44 2.62344 -0.00001 -0.00002 -0.00004 -0.00007 2.62337 R45 2.04913 -0.00001 0.00002 -0.00005 -0.00003 2.04910 R46 2.04722 -0.00001 0.00000 -0.00004 -0.00004 2.04718 A1 1.54982 0.00001 -0.00005 0.00006 0.00000 1.54982 A2 1.90162 0.00002 -0.00009 0.00017 0.00008 1.90170 A3 1.78887 -0.00006 0.00014 -0.00033 -0.00019 1.78868 A4 1.78441 -0.00006 0.00014 -0.00037 -0.00024 1.78417 A5 1.91094 0.00003 -0.00008 0.00017 0.00009 1.91103 A6 2.10973 -0.00003 0.00001 -0.00017 -0.00016 2.10957 A7 2.26220 -0.00000 0.00007 -0.00000 0.00007 2.26226 A8 1.96587 0.00002 -0.00004 0.00009 0.00005 1.96592 A9 2.01251 0.00007 -0.00016 0.00044 0.00028 2.01279 A10 2.14961 -0.00003 0.00008 -0.00020 -0.00012 2.14949 A11 2.12105 -0.00004 0.00008 -0.00024 -0.00016 2.12088 A12 1.92804 0.00002 -0.00003 0.00009 0.00006 1.92810 A13 2.21354 -0.00000 0.00000 -0.00002 -0.00001 2.21353 A14 2.14160 -0.00002 0.00003 -0.00007 -0.00004 2.14155 A15 1.97206 0.00001 -0.00004 0.00001 -0.00003 1.97203 A16 1.87479 -0.00001 0.00005 0.00001 0.00006 1.87486 A17 1.90659 0.00000 0.00000 0.00004 0.00004 1.90663 A18 1.91544 0.00000 0.00001 0.00005 0.00006 1.91550 A19 1.88071 -0.00000 -0.00005 0.00000 -0.00004 1.88066 A20 1.91404 -0.00000 0.00003 -0.00013 -0.00010 1.91394 A21 1.83178 0.00001 -0.00003 0.00000 -0.00003 1.83175 A22 1.94642 -0.00000 0.00002 -0.00003 -0.00001 1.94641 A23 1.95422 0.00001 -0.00017 0.00019 0.00003 1.95425 A24 1.93257 0.00000 0.00009 0.00004 0.00013 1.93271 A25 1.93773 -0.00001 0.00012 -0.00012 -0.00000 1.93772 A26 1.86276 -0.00000 -0.00002 -0.00009 -0.00011 1.86265 A27 2.09761 0.00002 0.00003 0.00003 0.00006 2.09768 A28 2.12002 -0.00002 -0.00001 0.00002 0.00000 2.12002 A29 2.06422 -0.00001 -0.00003 -0.00004 -0.00006 2.06415 A30 2.08153 0.00002 -0.00000 0.00010 0.00010 2.08162 A31 2.13148 -0.00000 0.00005 -0.00003 0.00002 2.13149 A32 2.06843 -0.00001 -0.00006 -0.00005 -0.00011 2.06832 A33 2.06633 -0.00001 0.00001 -0.00004 -0.00003 2.06630 A34 2.08824 0.00002 -0.00001 0.00010 0.00009 2.08833 A35 2.12703 -0.00002 0.00002 -0.00009 -0.00008 2.12695 A36 2.05069 0.00000 -0.00003 -0.00003 -0.00006 2.05063 A37 2.07732 -0.00001 0.00003 -0.00002 0.00001 2.07733 A38 2.15323 0.00000 0.00000 0.00004 0.00004 2.15327 A39 2.12270 0.00000 0.00005 0.00009 0.00014 2.12284 A40 2.06245 -0.00001 0.00000 0.00003 0.00003 2.06248 A41 2.10339 0.00001 -0.00000 0.00003 0.00002 2.10341 A42 2.11642 0.00000 0.00000 -0.00006 -0.00006 2.11637 A43 2.23926 0.00006 -0.00015 0.00039 0.00024 2.23950 A44 2.03727 -0.00003 0.00007 -0.00021 -0.00013 2.03714 A45 2.00664 -0.00003 0.00008 -0.00018 -0.00010 2.00654 A46 1.95971 -0.00002 0.00005 -0.00011 -0.00006 1.95965 A47 2.19247 0.00004 -0.00007 0.00022 0.00015 2.19262 A48 2.13008 -0.00002 0.00001 -0.00012 -0.00010 2.12998 A49 1.94962 0.00000 -0.00000 -0.00000 -0.00000 1.94962 A50 2.09974 -0.00000 0.00004 -0.00001 0.00003 2.09978 A51 2.23379 0.00000 -0.00004 0.00002 -0.00002 2.23377 A52 1.99970 -0.00001 0.00004 -0.00003 0.00001 1.99971 A53 2.09335 0.00001 -0.00003 0.00005 0.00002 2.09337 A54 2.19010 -0.00000 -0.00002 -0.00002 -0.00004 2.19006 A55 2.12409 -0.00000 0.00001 -0.00002 -0.00001 2.12407 A56 2.08408 -0.00000 0.00000 0.00001 0.00001 2.08409 A57 2.07502 0.00000 -0.00001 0.00001 0.00000 2.07502 A58 2.10828 0.00000 0.00001 0.00000 0.00001 2.10828 A59 2.10527 0.00001 -0.00001 0.00004 0.00003 2.10530 A60 2.06963 -0.00001 0.00001 -0.00004 -0.00004 2.06959 A61 2.09205 -0.00001 0.00002 -0.00004 -0.00003 2.09202 A62 2.09982 0.00000 -0.00000 -0.00001 -0.00002 2.09980 A63 2.09132 0.00001 -0.00001 0.00006 0.00004 2.09136 A64 2.09072 0.00001 -0.00003 0.00007 0.00004 2.09075 A65 2.09480 -0.00001 0.00001 -0.00004 -0.00003 2.09477 A66 2.09767 -0.00000 0.00002 -0.00003 -0.00001 2.09766 A67 2.09267 -0.00001 0.00002 -0.00004 -0.00002 2.09265 A68 2.09079 0.00001 -0.00002 0.00006 0.00004 2.09083 A69 2.09972 -0.00000 -0.00000 -0.00001 -0.00001 2.09970 A70 2.10764 0.00000 -0.00001 0.00001 0.00000 2.10764 A71 2.07693 0.00000 -0.00002 0.00003 0.00002 2.07695 A72 2.09862 -0.00001 0.00003 -0.00004 -0.00002 2.09860 A73 3.14029 0.00002 0.00010 0.00020 0.00030 3.14059 A74 3.14175 -0.00002 -0.00002 -0.00077 -0.00079 3.14096 D1 -0.00596 0.00003 0.00040 0.00044 0.00084 -0.00512 D2 3.08989 0.00002 0.00022 0.00031 0.00053 3.09042 D3 -0.00038 -0.00003 -0.00039 -0.00050 -0.00090 -0.00128 D4 3.13333 -0.00001 -0.00015 -0.00010 -0.00025 3.13307 D5 -2.91927 0.00002 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-0.00013 -0.00010 -1.31238 D24 2.85588 -0.00001 0.00000 -0.00021 -0.00021 2.85567 D25 0.78093 0.00000 -0.00007 -0.00009 -0.00015 0.78078 D26 0.01091 -0.00002 -0.00029 -0.00024 -0.00053 0.01037 D27 -3.08682 -0.00001 -0.00011 -0.00013 -0.00025 -3.08706 D28 -0.01149 -0.00001 -0.00001 -0.00015 -0.00017 -0.01165 D29 3.13939 0.00000 0.00011 -0.00001 0.00010 3.13949 D30 1.12434 0.00000 0.00006 0.00010 0.00016 1.12451 D31 -0.97822 -0.00000 0.00001 0.00011 0.00012 -0.97810 D32 -3.04415 0.00001 -0.00010 0.00027 0.00018 -3.04397 D33 -3.06700 0.00000 0.00010 0.00016 0.00027 -3.06673 D34 1.11362 -0.00000 0.00005 0.00017 0.00023 1.11384 D35 -0.95231 0.00001 -0.00005 0.00033 0.00028 -0.95203 D36 -0.98365 -0.00000 0.00012 0.00005 0.00016 -0.98348 D37 -3.08621 -0.00001 0.00007 0.00005 0.00012 -3.08609 D38 1.13105 0.00000 -0.00004 0.00021 0.00017 1.13122 D39 -0.04861 0.00000 -0.00030 0.00019 -0.00011 -0.04871 D40 -3.13373 0.00000 -0.00019 0.00004 -0.00016 -3.13389 D41 1.98426 0.00001 -0.00027 0.00020 -0.00006 1.98419 D42 -1.10086 0.00001 -0.00016 0.00005 -0.00012 -1.10098 D43 -2.18797 -0.00000 -0.00008 0.00003 -0.00006 -2.18803 D44 1.01009 -0.00000 0.00002 -0.00013 -0.00011 1.00998 D45 0.12474 0.00001 -0.00031 0.00058 0.00027 0.12501 D46 -3.01090 0.00001 -0.00029 0.00053 0.00024 -3.01066 D47 -1.91632 0.00000 -0.00024 0.00054 0.00029 -1.91602 D48 1.23123 0.00000 -0.00022 0.00048 0.00026 1.23149 D49 2.25921 0.00001 -0.00041 0.00061 0.00020 2.25941 D50 -0.87643 0.00001 -0.00038 0.00055 0.00017 -0.87626 D51 -3.10730 -0.00000 0.00004 -0.00020 -0.00016 -3.10746 D52 -0.03026 0.00000 -0.00025 0.00010 -0.00016 -0.03041 D53 -0.02039 -0.00000 -0.00006 -0.00005 -0.00011 -0.02050 D54 3.05665 0.00000 -0.00035 0.00025 -0.00011 3.05654 D55 0.05617 0.00001 -0.00006 0.00057 0.00051 0.05668 D56 -3.13129 0.00001 -0.00013 0.00042 0.00029 -3.13100 D57 -3.03000 0.00001 0.00004 0.00042 0.00046 -3.02954 D58 0.06572 0.00001 -0.00003 0.00027 0.00024 0.06596 D59 -3.13595 0.00000 -0.00006 0.00024 0.00018 -3.13577 D60 -0.05505 -0.00000 0.00011 -0.00025 -0.00014 -0.05519 D61 0.06786 -0.00000 0.00021 -0.00004 0.00017 0.06803 D62 -3.13443 -0.00001 0.00038 -0.00053 -0.00015 -3.13458 D63 -3.11860 -0.00000 0.00011 -0.00018 -0.00007 -3.11867 D64 0.08774 -0.00000 0.00006 0.00000 0.00007 0.08781 D65 0.08443 0.00001 -0.00006 0.00032 0.00026 0.08469 D66 -2.99241 0.00001 -0.00011 0.00050 0.00039 -2.99202 D67 -0.03862 -0.00000 -0.00003 -0.00010 -0.00013 -0.03875 D68 3.03517 -0.00001 0.00002 -0.00029 -0.00027 3.03490 D69 3.05866 -0.00001 0.00001 -0.00035 -0.00034 3.05832 D70 -0.03599 -0.00000 0.00008 -0.00019 -0.00012 -0.03611 D71 0.06627 0.00002 0.00004 0.00055 0.00060 0.06687 D72 -3.12526 0.00001 -0.00016 0.00042 0.00026 -3.12500 D73 -3.08119 0.00002 0.00002 0.00061 0.00063 -3.08056 D74 0.01046 0.00001 -0.00018 0.00047 0.00029 0.01076 D75 0.00675 0.00003 0.00033 0.00049 0.00082 0.00757 D76 3.13846 0.00002 0.00020 0.00034 0.00054 3.13900 D77 -3.12621 0.00000 0.00006 0.00006 0.00012 -3.12609 D78 0.00551 -0.00001 -0.00007 -0.00010 -0.00017 0.00534 D79 -3.08100 -0.00001 -0.00017 -0.00032 -0.00049 -3.08149 D80 0.06032 -0.00001 -0.00015 -0.00032 -0.00047 0.05985 D81 0.07096 0.00000 -0.00004 -0.00015 -0.00019 0.07076 D82 -3.07091 0.00000 -0.00001 -0.00016 -0.00017 -3.07108 D83 -3.13918 0.00000 0.00001 0.00000 0.00001 -3.13917 D84 0.00796 -0.00000 0.00001 -0.00004 -0.00003 0.00793 D85 0.00268 -0.00000 -0.00002 0.00001 -0.00001 0.00267 D86 -3.13336 -0.00000 -0.00002 -0.00003 -0.00005 -3.13341 D87 3.13942 -0.00000 -0.00001 -0.00001 -0.00002 3.13940 D88 -0.00132 -0.00000 -0.00003 0.00002 -0.00000 -0.00133 D89 -0.00244 -0.00000 0.00001 -0.00001 0.00000 -0.00243 D90 3.14000 0.00000 0.00000 0.00002 0.00002 3.14002 D91 -0.00101 0.00000 0.00001 -0.00001 0.00000 -0.00101 D92 -3.14064 -0.00000 0.00000 -0.00001 -0.00001 -3.14065 D93 3.13514 0.00000 0.00001 0.00003 0.00004 3.13519 D94 -0.00449 0.00000 0.00000 0.00003 0.00003 -0.00445 D95 -0.00095 0.00000 0.00000 0.00001 0.00001 -0.00094 D96 3.14153 0.00000 -0.00001 0.00003 0.00002 3.14155 D97 3.13869 0.00000 0.00001 0.00001 0.00002 3.13871 D98 -0.00202 0.00000 -0.00000 0.00003 0.00003 -0.00199 D99 0.00119 -0.00000 -0.00000 -0.00001 -0.00002 0.00117 D100 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D101 -3.14129 -0.00000 0.00000 -0.00003 -0.00003 -3.14131 D102 -0.00028 -0.00000 0.00001 -0.00002 -0.00001 -0.00029 D103 0.00052 0.00000 -0.00000 0.00001 0.00001 0.00053 D104 3.14126 0.00000 0.00001 -0.00002 -0.00001 3.14125 D105 -3.14048 -0.00000 -0.00000 -0.00000 -0.00001 -3.14049 D106 0.00025 -0.00000 0.00001 -0.00003 -0.00002 0.00023 Item Value Threshold Converged? Maximum Force 0.000093 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.004415 0.000006 NO RMS Displacement 0.000839 0.000004 NO Predicted change in Energy=-2.835866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177133 5.323699 7.731038 2 9 0 -0.342608 7.442501 1.381911 3 9 0 2.915274 10.184232 4.810211 4 8 0 2.683859 5.923249 5.015212 5 1 0 1.732908 5.739577 4.989090 6 7 0 5.235403 6.058300 1.638137 7 7 0 4.966720 8.135770 2.517789 8 7 0 4.760508 7.180111 3.468469 9 7 0 1.864320 7.709141 8.759145 10 7 0 -0.067782 9.173910 15.991019 11 6 0 5.246411 7.409908 1.446709 12 6 0 4.922703 5.953502 2.918706 13 6 0 4.393665 7.544665 4.821244 14 6 0 2.880309 7.326843 5.121020 15 6 0 1.987870 8.114978 4.088510 16 6 0 1.182234 7.418444 3.177551 17 6 0 0.433749 8.132100 2.247897 18 6 0 0.410083 9.532577 2.235901 19 6 0 1.239841 10.190813 3.118834 20 6 0 2.024805 9.510814 4.007606 21 6 0 2.525845 7.836864 6.468194 22 6 0 2.182989 7.111727 7.598965 23 6 0 1.746450 5.482235 9.372902 24 6 0 1.628356 6.825894 9.749998 25 6 0 1.266559 7.309186 11.097212 26 6 0 1.082493 6.425309 12.174018 27 6 0 0.739482 6.900248 13.433000 28 6 0 0.574258 8.280282 13.639071 29 6 0 0.758310 9.172980 12.569345 30 6 0 1.100869 8.688081 11.314472 31 6 0 0.220243 8.774099 14.936943 32 1 0 5.472581 7.870556 0.495034 33 1 0 4.801974 5.040776 3.482847 34 1 0 1.166179 6.336947 3.133061 35 1 0 -0.296197 10.043138 1.584075 36 1 0 2.526238 8.912975 6.597517 37 1 0 1.593015 4.604186 9.983616 38 1 0 1.210603 5.356893 12.039814 39 1 0 0.600255 6.211275 14.258489 40 1 0 0.631370 10.238047 12.728429 41 1 0 1.243780 9.371222 10.485932 42 1 0 4.647770 8.593411 4.956103 43 1 0 4.964176 6.934535 5.525963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151910 0.000000 3 F 5.718467 5.466637 0.000000 4 O 2.827002 4.966740 4.272183 0.000000 5 H 2.808660 4.496604 4.602710 0.968879 0.000000 6 N 6.856828 5.752901 5.698102 4.234766 4.857771 7 N 6.547328 5.473555 3.695921 4.042749 4.722987 8 N 5.318796 5.519453 3.772254 2.878295 3.681547 9 N 2.616332 7.704882 4.777516 4.228250 4.255558 10 N 9.385684 14.713916 11.615931 11.773134 11.665315 11 C 7.298323 5.589490 4.944109 4.637999 5.261480 12 C 5.576141 5.683516 5.050409 3.067356 3.808811 13 C 4.279322 5.854206 3.025405 2.364328 3.219649 14 C 3.364407 4.937763 2.874456 1.421219 1.962995 15 C 4.592937 3.634422 2.379651 2.479285 2.553151 16 C 5.109992 2.355853 3.649464 2.804903 2.530515 17 C 6.402447 1.352113 4.115174 4.195241 3.863433 18 C 7.143784 2.379970 3.650714 5.091353 4.869986 19 C 6.770504 3.615835 2.380730 4.888101 4.853295 20 C 5.605272 4.095954 1.374991 3.784210 3.907780 21 C 2.834144 5.852676 2.900120 2.407914 2.686096 22 C 1.792909 6.718617 4.213511 2.887755 2.982753 23 C 1.704799 8.488978 6.655304 4.479140 4.391381 24 C 2.575645 8.619152 6.110326 4.934273 4.884390 25 C 4.012783 9.848566 7.107076 6.396896 6.323789 26 C 4.706576 10.933213 8.468426 7.352887 7.246824 27 C 6.088080 12.111718 9.480038 8.694498 8.581007 28 C 6.798194 12.319922 9.330281 9.185694 9.089545 29 C 6.343441 11.373884 8.116605 8.445911 8.378447 30 C 5.031740 10.113894 6.916354 7.059096 7.007397 31 C 8.225554 13.631905 10.573664 10.613081 10.509817 32 H 8.349025 5.897983 5.523918 5.656941 6.222762 33 H 5.001695 6.053836 5.637080 2.759222 3.489449 34 H 4.815609 2.562267 4.546841 2.452956 2.030486 35 H 8.134839 2.608895 4.554273 6.134078 5.850814 36 H 3.780165 6.131485 2.227533 3.386295 3.645115 37 H 2.435775 9.262397 7.723302 5.254989 5.123864 38 H 4.415975 10.970557 8.858683 7.199742 7.080393 39 H 6.773622 12.969624 10.507790 9.479585 9.350250 40 H 7.177334 11.726345 8.241195 9.073253 9.019257 41 H 4.984278 9.440327 5.972326 6.625038 6.606313 42 H 4.949275 6.245262 2.356594 3.315147 4.079445 43 H 3.901891 6.752270 3.907791 2.546254 3.486725 6 7 8 9 10 6 N 0.000000 7 N 2.271972 0.000000 8 N 2.198659 1.363671 0.000000 9 N 8.049735 6.982939 6.054671 0.000000 10 N 15.615250 14.420537 13.568415 7.627487 0.000000 11 C 1.365141 1.323749 2.091989 8.062246 15.584906 12 C 1.322354 2.219226 1.353926 6.822515 14.358319 13 C 3.612475 2.446162 1.448266 4.683130 12.137661 14 C 4.391600 3.432826 2.507510 3.796622 11.413140 15 C 4.558588 3.367662 2.990977 4.689862 12.125047 16 C 4.544003 3.907963 3.597982 5.630625 12.993427 17 C 5.265770 4.541000 4.595314 6.679954 13.791675 18 C 5.975922 4.774252 5.097011 6.927658 13.768089 19 C 5.935878 4.298150 4.645607 6.193688 12.978332 20 C 5.276569 3.572838 3.634132 5.084182 12.169413 21 C 5.816738 4.653270 3.797814 2.387967 9.959859 22 C 6.779263 5.883551 4.869217 1.343307 8.930014 23 C 8.504777 8.025209 6.843220 2.312942 7.792263 24 C 8.910795 8.072503 7.028048 1.348181 6.880437 25 C 10.333950 9.379815 8.391785 2.446188 5.404351 26 C 11.330761 10.547780 9.480723 3.731063 4.842255 27 C 12.650730 11.770213 10.748901 4.874883 3.516344 28 C 13.064681 11.958158 11.053335 5.079777 2.596622 29 C 12.216256 10.946246 10.139776 4.228913 3.519983 30 C 10.846270 9.624526 8.787872 2.840928 4.844777 31 C 14.470163 13.310594 12.437070 6.480918 1.163565 32 H 2.155740 2.101849 3.134498 9.018933 16.508177 33 H 2.150854 3.246146 2.139785 6.602220 14.044632 34 H 4.344079 4.249522 3.707104 5.832936 13.224905 35 H 6.817658 5.675224 6.108856 7.848376 14.434949 36 H 6.331208 4.817072 4.217312 2.561248 9.748585 37 H 9.221088 8.921466 7.688664 3.348683 7.728487 38 H 11.175235 10.606580 9.454835 4.089401 5.640559 39 H 13.445493 12.673348 11.604778 5.838171 3.496447 40 H 12.714637 11.290351 10.589977 4.865259 3.502241 41 H 10.256314 8.881325 8.149425 2.475757 5.662607 42 H 4.216752 2.501308 2.055038 4.795066 12.014274 43 H 3.994564 3.239149 2.082083 4.545613 11.825938 11 12 13 14 15 11 C 0.000000 12 C 2.095872 0.000000 13 C 3.483220 2.536007 0.000000 14 C 4.371030 3.302670 1.558063 0.000000 15 C 4.253742 3.828010 2.578761 1.575970 0.000000 16 C 4.417400 4.025439 3.609840 2.582425 1.401447 17 C 4.932056 5.034578 4.759005 3.858617 2.409033 18 C 5.340283 5.799978 5.148274 4.392174 2.816231 19 C 5.155777 5.617680 4.454987 3.860337 2.410167 20 C 4.620686 4.715716 3.184219 2.596403 1.398666 21 C 5.727048 4.678765 2.507304 1.483456 2.455537 22 C 6.879223 5.545479 3.576346 2.583165 3.656211 23 C 8.876384 7.208837 5.654994 4.771448 5.908843 24 C 9.076122 7.634156 5.697032 4.821387 5.817511 25 C 10.439423 9.060531 7.015840 6.190264 7.091650 26 C 11.549147 10.031481 8.141259 7.334145 8.309641 27 C 12.815746 11.355441 9.377135 8.593843 9.505448 28 C 13.085880 11.800386 9.637586 8.876041 9.656026 29 C 12.122892 10.992818 8.712077 7.961698 8.634567 30 C 10.779239 9.621498 7.369662 6.586214 7.302722 31 C 14.460629 13.210107 11.011645 10.272431 11.011242 32 H 1.081220 3.138733 4.470611 5.330596 5.011589 33 H 3.155340 1.079769 2.868359 3.406246 4.211499 34 H 4.543492 3.782122 3.837344 2.805373 2.179324 35 H 6.137856 6.763377 6.222254 5.475256 3.899609 36 H 6.015760 5.294825 2.917996 2.195728 2.687332 37 H 9.700420 7.925934 6.568115 5.719688 6.872689 38 H 11.520264 9.865609 8.186940 7.385007 8.451889 39 H 13.680833 12.138397 10.258142 9.483484 10.439255 40 H 12.512960 11.532716 9.161482 8.450178 8.999762 41 H 10.078460 9.081750 6.734001 5.969924 6.561923 42 H 3.751652 3.345996 1.087485 2.180667 2.838429 43 H 4.116545 2.786025 1.092872 2.158793 3.509717 16 17 18 19 20 16 C 0.000000 17 C 1.390609 0.000000 18 C 2.439771 1.400728 0.000000 19 C 2.773589 2.376260 1.378893 0.000000 20 C 2.403524 2.743882 2.397237 1.366924 0.000000 21 C 3.578923 4.719633 5.026350 4.291047 3.017887 22 C 4.543620 5.721445 6.145419 5.517415 4.321863 23 C 6.515337 7.714316 8.314321 7.844789 6.715157 24 C 6.614166 7.708098 8.079108 7.446204 6.351459 25 C 7.920863 8.926429 9.176048 8.482864 7.462212 26 C 9.051667 10.092664 10.434243 9.808166 8.780579 27 C 10.278073 11.256885 11.507072 10.837905 9.864338 28 C 10.514551 11.393004 11.472902 10.713006 9.817506 29 C 9.563676 10.378875 10.345562 9.517353 8.661496 30 C 8.235780 9.108070 9.143895 8.333426 7.410860 31 C 11.876300 12.707070 12.725085 11.946311 11.101783 32 H 5.080097 5.341419 5.605517 5.493998 5.188041 33 H 4.341546 5.492064 6.404675 6.272494 5.288599 34 H 1.082531 2.131324 3.404208 3.854596 3.402279 35 H 3.407924 2.150708 1.088292 2.176397 3.397635 36 H 3.966879 4.889526 4.887301 3.922871 2.704900 37 H 7.376402 8.580875 9.258265 8.857785 7.744297 38 H 9.098928 10.207199 10.686154 10.146503 9.079337 39 H 11.161681 12.164358 12.474367 11.846421 10.862638 40 H 9.973609 10.691848 10.518546 9.628955 8.861337 41 H 7.565022 8.369993 8.293618 7.412548 6.526729 42 H 4.068627 5.030423 5.122453 4.188225 2.936191 43 H 4.477978 5.718797 6.189838 5.501662 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386369 0.000000 23 C 3.819564 2.447992 0.000000 24 C 3.549336 2.239701 1.400559 0.000000 25 C 4.826184 3.621680 2.557594 1.476297 0.000000 26 C 6.052452 4.755352 3.029270 2.516805 1.405215 27 C 7.250991 6.013685 4.416915 3.789477 2.429187 28 C 7.444917 6.358964 5.234815 4.283837 2.807732 29 C 6.491027 5.566251 4.981492 3.770214 2.428831 30 C 5.122650 4.178620 3.803145 2.488687 1.405705 31 C 8.826886 7.775717 6.642606 5.716877 4.240788 32 H 6.660557 7.865308 9.919913 10.075899 11.419804 33 H 4.680936 5.300032 6.650102 7.248149 8.696171 34 H 3.901481 4.645265 6.324782 6.651055 8.023903 35 H 6.056912 7.135715 9.254192 8.985369 10.020802 36 H 1.083853 2.089309 4.481162 3.885902 4.940261 37 H 4.866064 3.510327 1.080502 2.234236 2.943415 38 H 6.238836 4.872999 2.723098 2.752406 2.168658 39 H 8.187743 6.903993 5.070919 4.664894 3.412190 40 H 6.967443 6.204257 5.926273 4.637653 3.412120 41 H 4.487779 3.784443 4.076240 2.677348 2.150854 42 H 2.713180 3.905797 6.132307 5.934847 7.127064 43 H 2.765403 3.473289 5.221291 5.383491 6.697130 26 27 28 29 30 26 C 0.000000 27 C 1.388618 0.000000 28 C 2.417769 1.405083 0.000000 29 C 2.794830 2.431372 1.405382 0.000000 30 C 2.420597 2.795552 2.418135 1.388229 0.000000 31 C 3.727471 2.458205 1.433057 2.460516 3.728967 32 H 12.560266 13.810673 14.033074 13.027266 11.697883 33 H 9.554471 10.907200 11.468080 10.769901 9.398689 34 H 9.041776 10.324153 10.700615 9.861688 8.512789 35 H 11.275476 12.302334 12.214266 11.070019 9.923135 36 H 6.274571 7.346251 7.334440 6.233451 4.932740 37 H 2.893956 4.230682 5.283360 5.315694 4.323376 38 H 1.084406 2.131869 3.392456 3.879110 3.411008 39 H 2.150206 1.084204 2.159894 3.413193 3.879744 40 H 3.879156 3.413065 2.159948 1.084338 2.149907 41 H 3.399125 3.878820 3.403043 2.148393 1.083321 42 H 8.337275 9.486796 9.596118 8.568854 7.281369 43 H 7.715142 8.964957 9.322282 8.503480 7.176831 31 32 33 34 35 31 C 0.000000 32 H 15.393901 0.000000 33 H 12.888998 4.169460 0.000000 34 H 12.089919 5.277901 3.875746 0.000000 35 H 13.422974 6.259786 7.390555 4.274781 0.000000 36 H 8.653492 6.856228 5.465717 4.526382 5.863276 37 H 6.618771 10.758875 7.262783 7.079178 10.183497 38 H 4.588188 12.560450 9.285449 8.960621 11.556549 39 H 2.678204 14.694403 11.624928 11.140521 13.271306 40 H 2.681362 13.367808 11.396769 10.371870 11.184588 41 H 4.606049 10.952296 8.969766 7.954719 9.059031 42 H 10.920293 4.593905 3.849087 4.531731 6.157523 43 H 10.698385 5.142456 2.790511 4.528562 7.271411 36 37 38 39 40 36 H 0.000000 37 H 5.558978 0.000000 38 H 6.632889 2.222781 0.000000 39 H 8.348598 4.673633 2.454590 0.000000 40 H 6.552437 6.340280 4.963403 4.307777 0.000000 41 H 4.120007 4.806134 4.304706 4.963021 2.480973 42 H 2.701344 7.107836 8.512822 10.420717 8.901986 43 H 3.317528 6.055239 7.681701 9.788969 9.031164 41 42 43 41 H 0.000000 42 H 6.539965 0.000000 43 H 6.661838 1.782336 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): 0.3102028 0.0577569 0.0546030 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 2787.1232718152 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.001232 -0.000634 0.000479 Rot= 1.000000 0.000012 0.000002 -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= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2664 2533. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1971 1854. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795205 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 -0.000031785 0.000022622 -0.000007204 2 9 -0.000008162 -0.000013060 -0.000017797 3 9 -0.000003495 -0.000019817 -0.000004689 4 8 -0.000026908 0.000004407 0.000053783 5 1 0.000038182 0.000007549 0.000009388 6 7 -0.000018741 0.000017793 -0.000032008 7 7 -0.000021542 -0.000047118 -0.000020258 8 7 0.000014796 -0.000011676 0.000011764 9 7 -0.000001379 0.000002910 0.000002106 10 7 0.000014979 0.000000523 0.000013682 11 6 0.000044022 0.000039193 -0.000047983 12 6 -0.000006639 0.000014211 0.000054940 13 6 -0.000021562 -0.000016063 0.000024481 14 6 -0.000026529 0.000006563 -0.000004988 15 6 0.000015494 0.000001871 0.000028703 16 6 0.000003583 0.000017375 -0.000008791 17 6 0.000000020 0.000016788 0.000005448 18 6 -0.000002533 -0.000024871 -0.000003237 19 6 -0.000004319 0.000035141 0.000009770 20 6 0.000016614 -0.000018185 -0.000004233 21 6 0.000015971 -0.000042747 -0.000030481 22 6 0.000013044 -0.000019230 0.000000040 23 6 0.000031239 -0.000001038 -0.000033917 24 6 -0.000021189 0.000013143 0.000023999 25 6 -0.000003010 0.000013942 -0.000002357 26 6 0.000005828 -0.000009679 -0.000025742 27 6 -0.000005104 0.000015613 0.000026644 28 6 0.000017449 -0.000017037 -0.000004116 29 6 -0.000003973 0.000014777 0.000020196 30 6 0.000009197 -0.000032151 -0.000017964 31 6 -0.000030287 0.000004012 -0.000010623 32 1 0.000001096 0.000000677 -0.000008851 33 1 -0.000000921 0.000006057 0.000010128 34 1 -0.000011170 0.000006218 -0.000000976 35 1 -0.000005486 -0.000004266 0.000000299 36 1 -0.000001157 0.000007925 -0.000000868 37 1 0.000004451 -0.000005583 -0.000004588 38 1 -0.000000969 0.000003198 0.000000634 39 1 0.000001310 0.000003155 -0.000001624 40 1 0.000001599 -0.000005834 0.000000688 41 1 -0.000000007 0.000001949 -0.000002796 42 1 0.000006874 0.000004223 -0.000005717 43 1 0.000001119 0.000006518 0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054940 RMS 0.000018135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069713 RMS 0.000015922 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= -1.51D-07 DEPred=-2.84D-07 R= 5.32D-01 Trust test= 5.32D-01 RLast= 4.78D-03 DXMaxT set to 8.87D-02 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00636 0.00904 0.01077 0.01083 Eigenvalues --- 0.01220 0.01451 0.01498 0.01601 0.01715 Eigenvalues --- 0.01730 0.01741 0.01768 0.01958 0.02020 Eigenvalues --- 0.02021 0.02029 0.02055 0.02086 0.02093 Eigenvalues --- 0.02125 0.02129 0.02130 0.02157 0.02162 Eigenvalues --- 0.02166 0.02190 0.02232 0.02253 0.02302 Eigenvalues --- 0.02323 0.02418 0.02447 0.02449 0.03198 Eigenvalues --- 0.04353 0.05095 0.05454 0.06816 0.07268 Eigenvalues --- 0.07591 0.07998 0.09506 0.12535 0.13442 Eigenvalues --- 0.15704 0.15952 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16013 0.16070 Eigenvalues --- 0.16254 0.17374 0.19862 0.22027 0.22146 Eigenvalues --- 0.22842 0.22954 0.23250 0.23591 0.23643 Eigenvalues --- 0.23697 0.23976 0.24668 0.24907 0.24946 Eigenvalues --- 0.24992 0.24999 0.25127 0.25379 0.25781 Eigenvalues --- 0.25847 0.26676 0.27622 0.32464 0.33271 Eigenvalues --- 0.34301 0.34536 0.34919 0.34999 0.35169 Eigenvalues --- 0.35325 0.35381 0.35397 0.35522 0.35606 Eigenvalues --- 0.35673 0.35872 0.35916 0.36550 0.37394 Eigenvalues --- 0.39351 0.40118 0.40596 0.41172 0.41887 Eigenvalues --- 0.43096 0.43293 0.43769 0.44788 0.44962 Eigenvalues --- 0.45670 0.45768 0.46064 0.46138 0.47722 Eigenvalues --- 0.48393 0.49020 0.50635 0.50745 0.51562 Eigenvalues --- 0.52347 0.52810 0.53113 0.54802 0.54970 Eigenvalues --- 0.59017 0.65017 1.25578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.39577598D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89938 0.30967 -0.09572 -0.03955 -0.06364 RFO-DIIS coefs: -0.01013 Iteration 1 RMS(Cart)= 0.00076275 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38811 -0.00003 0.00006 -0.00012 -0.00006 3.38805 R2 3.22160 -0.00003 0.00007 -0.00013 -0.00006 3.22154 R3 2.55512 0.00002 -0.00006 0.00008 0.00002 2.55514 R4 2.59836 -0.00001 0.00003 -0.00000 0.00003 2.59839 R5 1.83092 -0.00004 0.00008 -0.00015 -0.00007 1.83084 R6 2.68571 -0.00002 0.00007 -0.00004 0.00002 2.68574 R7 2.57974 0.00000 -0.00002 0.00003 0.00001 2.57975 R8 2.49889 0.00006 -0.00002 0.00006 0.00003 2.49892 R9 2.57697 0.00003 0.00004 -0.00003 0.00001 2.57698 R10 2.50152 0.00000 -0.00001 0.00001 0.00000 2.50153 R11 2.55855 -0.00004 0.00003 -0.00006 -0.00003 2.55852 R12 2.73683 0.00003 -0.00005 0.00008 0.00003 2.73686 R13 2.53848 0.00001 -0.00001 0.00003 0.00002 2.53850 R14 2.54769 0.00001 -0.00004 0.00003 -0.00001 2.54769 R15 2.19882 0.00001 -0.00001 0.00001 0.00001 2.19883 R16 2.04321 0.00001 0.00002 -0.00002 0.00000 2.04321 R17 2.04047 0.00000 0.00002 -0.00003 -0.00001 2.04046 R18 2.94431 0.00000 -0.00003 0.00003 -0.00000 2.94431 R19 2.05505 0.00000 0.00001 -0.00001 0.00000 2.05505 R20 2.06523 0.00000 0.00003 -0.00004 -0.00001 2.06522 R21 2.97815 -0.00001 -0.00010 0.00002 -0.00008 2.97808 R22 2.80333 -0.00006 0.00008 -0.00014 -0.00006 2.80326 R23 2.64835 0.00001 0.00001 0.00000 0.00001 2.64837 R24 2.64310 -0.00002 0.00002 -0.00004 -0.00001 2.64308 R25 2.62787 0.00000 0.00001 -0.00001 0.00000 2.62787 R26 2.04569 -0.00001 0.00003 -0.00004 -0.00001 2.04568 R27 2.64699 -0.00001 0.00001 -0.00001 -0.00000 2.64699 R28 2.60573 0.00002 -0.00005 0.00010 0.00005 2.60578 R29 2.05657 0.00000 0.00001 -0.00001 -0.00000 2.05657 R30 2.58311 0.00002 -0.00004 0.00005 0.00001 2.58313 R31 2.61986 -0.00002 -0.00003 -0.00001 -0.00004 2.61982 R32 2.04819 0.00001 -0.00000 0.00001 0.00001 2.04820 R33 2.64667 0.00002 -0.00001 0.00005 0.00004 2.64671 R34 2.04185 0.00000 0.00001 -0.00002 -0.00001 2.04185 R35 2.78980 -0.00001 0.00000 0.00000 0.00000 2.78980 R36 2.65547 -0.00000 -0.00001 0.00001 0.00000 2.65547 R37 2.65640 -0.00002 0.00002 -0.00004 -0.00001 2.65638 R38 2.62411 0.00003 -0.00002 0.00005 0.00003 2.62413 R39 2.04923 -0.00000 0.00003 -0.00004 -0.00002 2.04921 R40 2.65522 -0.00001 0.00001 -0.00002 -0.00001 2.65521 R41 2.04885 -0.00000 0.00002 -0.00003 -0.00001 2.04884 R42 2.65579 -0.00000 -0.00000 0.00000 0.00000 2.65579 R43 2.70809 0.00001 -0.00000 0.00000 -0.00000 2.70809 R44 2.62337 0.00002 -0.00002 0.00003 0.00001 2.62339 R45 2.04910 -0.00001 0.00002 -0.00004 -0.00001 2.04909 R46 2.04718 0.00000 0.00001 -0.00001 -0.00000 2.04718 A1 1.54982 -0.00000 -0.00004 0.00003 -0.00001 1.54982 A2 1.90170 -0.00000 -0.00009 0.00011 0.00002 1.90172 A3 1.78868 0.00002 0.00009 -0.00008 0.00001 1.78870 A4 1.78417 0.00005 0.00008 -0.00003 0.00005 1.78422 A5 1.91103 -0.00002 -0.00005 0.00002 -0.00003 1.91100 A6 2.10957 0.00003 -0.00001 0.00004 0.00004 2.10960 A7 2.26226 -0.00001 0.00006 -0.00006 -0.00000 2.26226 A8 1.96592 -0.00001 -0.00002 0.00000 -0.00002 1.96590 A9 2.01279 -0.00005 -0.00010 0.00005 -0.00005 2.01274 A10 2.14949 0.00002 0.00005 -0.00003 0.00002 2.14951 A11 2.12088 0.00003 0.00005 -0.00002 0.00003 2.12092 A12 1.92810 0.00000 -0.00002 0.00004 0.00001 1.92811 A13 2.21353 0.00001 -0.00001 0.00005 0.00003 2.21356 A14 2.14155 -0.00001 0.00004 -0.00008 -0.00005 2.14150 A15 1.97203 0.00002 -0.00004 0.00008 0.00004 1.97207 A16 1.87486 -0.00001 0.00005 -0.00011 -0.00006 1.87480 A17 1.90663 0.00000 0.00000 0.00004 0.00005 1.90668 A18 1.91550 -0.00000 0.00000 -0.00000 0.00000 1.91550 A19 1.88066 -0.00000 -0.00004 0.00005 0.00001 1.88068 A20 1.91394 -0.00000 0.00003 -0.00007 -0.00004 1.91390 A21 1.83175 0.00001 -0.00005 0.00011 0.00006 1.83182 A22 1.94641 0.00003 -0.00002 0.00023 0.00021 1.94662 A23 1.95425 -0.00004 -0.00010 -0.00014 -0.00024 1.95401 A24 1.93271 -0.00002 0.00008 -0.00004 0.00004 1.93275 A25 1.93772 0.00001 0.00011 -0.00013 -0.00002 1.93771 A26 1.86265 0.00001 -0.00002 -0.00003 -0.00006 1.86259 A27 2.09768 0.00004 0.00002 0.00012 0.00014 2.09781 A28 2.12002 -0.00003 -0.00001 -0.00006 -0.00007 2.11995 A29 2.06415 -0.00001 -0.00002 -0.00005 -0.00007 2.06409 A30 2.08162 0.00001 -0.00000 0.00003 0.00002 2.08164 A31 2.13149 0.00000 0.00004 0.00001 0.00005 2.13154 A32 2.06832 -0.00001 -0.00005 -0.00002 -0.00007 2.06825 A33 2.06630 -0.00000 0.00001 -0.00002 -0.00001 2.06629 A34 2.08833 0.00000 -0.00002 0.00004 0.00002 2.08835 A35 2.12695 -0.00000 0.00001 -0.00003 -0.00001 2.12694 A36 2.05063 0.00001 -0.00003 0.00008 0.00005 2.05067 A37 2.07733 -0.00001 0.00003 -0.00008 -0.00005 2.07728 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12284 -0.00002 0.00005 -0.00016 -0.00011 2.12272 A40 2.06248 -0.00003 0.00001 -0.00011 -0.00011 2.06237 A41 2.10341 0.00001 0.00000 0.00000 0.00000 2.10342 A42 2.11637 0.00002 -0.00001 0.00012 0.00011 2.11647 A43 2.23950 -0.00007 -0.00009 -0.00005 -0.00014 2.23936 A44 2.03714 0.00003 0.00004 -0.00000 0.00004 2.03717 A45 2.00654 0.00004 0.00005 0.00005 0.00010 2.00663 A46 1.95965 0.00002 0.00003 -0.00000 0.00003 1.95967 A47 2.19262 -0.00006 -0.00003 -0.00006 -0.00009 2.19253 A48 2.12998 0.00004 0.00000 0.00007 0.00007 2.13005 A49 1.94962 0.00001 -0.00001 0.00004 0.00003 1.94965 A50 2.09978 -0.00001 0.00005 -0.00008 -0.00003 2.09974 A51 2.23377 0.00000 -0.00004 0.00004 0.00000 2.23377 A52 1.99971 -0.00001 0.00004 -0.00007 -0.00003 1.99967 A53 2.09337 0.00000 -0.00002 0.00005 0.00002 2.09340 A54 2.19006 0.00001 -0.00001 0.00002 0.00001 2.19007 A55 2.12407 0.00001 0.00001 0.00000 0.00001 2.12409 A56 2.08409 -0.00000 -0.00000 -0.00001 -0.00001 2.08408 A57 2.07502 -0.00000 -0.00001 0.00001 -0.00000 2.07502 A58 2.10828 -0.00000 0.00001 -0.00001 -0.00000 2.10828 A59 2.10530 0.00000 -0.00001 0.00003 0.00001 2.10531 A60 2.06959 -0.00000 0.00001 -0.00002 -0.00001 2.06958 A61 2.09202 -0.00000 0.00002 -0.00002 -0.00001 2.09201 A62 2.09980 0.00000 -0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 -0.00002 0.00002 0.00000 2.09136 A64 2.09075 -0.00000 -0.00003 0.00004 0.00001 2.09076 A65 2.09477 0.00000 0.00001 -0.00002 -0.00000 2.09476 A66 2.09766 -0.00000 0.00002 -0.00002 -0.00000 2.09766 A67 2.09265 -0.00000 0.00002 -0.00003 -0.00001 2.09264 A68 2.09083 -0.00000 -0.00003 0.00003 0.00000 2.09083 A69 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10764 0.00000 -0.00001 0.00001 0.00001 2.10765 A71 2.07695 -0.00000 -0.00002 0.00002 0.00000 2.07695 A72 2.09860 -0.00000 0.00003 -0.00003 -0.00001 2.09859 A73 3.14059 -0.00001 -0.00016 0.00004 -0.00012 3.14047 A74 3.14096 0.00003 0.00016 0.00070 0.00086 3.14182 D1 -0.00512 -0.00001 -0.00027 0.00005 -0.00022 -0.00534 D2 3.09042 -0.00000 -0.00025 0.00030 0.00004 3.09046 D3 -0.00128 0.00001 0.00029 -0.00008 0.00021 -0.00107 D4 3.13307 0.00000 0.00007 0.00004 0.00010 3.13317 D5 -2.91721 -0.00000 0.00034 -0.00003 0.00031 -2.91690 D6 -0.82370 -0.00001 0.00040 0.00011 0.00051 -0.82319 D7 1.26216 -0.00001 0.00029 0.00013 0.00042 1.26258 D8 0.00293 -0.00002 -0.00018 -0.00002 -0.00020 0.00273 D9 3.13728 0.00000 -0.00001 0.00002 0.00001 3.13729 D10 -0.00464 0.00001 0.00009 0.00003 0.00012 -0.00452 D11 3.13468 0.00001 0.00000 0.00009 0.00010 3.13478 D12 -0.00290 -0.00001 -0.00013 0.00003 -0.00010 -0.00299 D13 -3.11963 -0.00001 -0.00007 -0.00000 -0.00007 -3.11971 D14 -0.00005 0.00001 0.00019 -0.00001 0.00019 0.00014 D15 -3.13452 -0.00000 0.00002 -0.00004 -0.00002 -3.13454 D16 0.00501 -0.00000 0.00002 -0.00004 -0.00002 0.00500 D17 -3.13442 0.00000 0.00010 -0.00009 0.00001 -3.13441 D18 3.11891 -0.00000 -0.00004 -0.00001 -0.00005 3.11886 D19 -0.02053 0.00000 0.00004 -0.00006 -0.00002 -0.02055 D20 1.79879 -0.00000 -0.00001 -0.00014 -0.00015 1.79864 D21 -0.31634 -0.00001 -0.00002 -0.00011 -0.00013 -0.31647 D22 -2.39123 0.00000 -0.00009 0.00001 -0.00008 -2.39131 D23 -1.31238 -0.00000 0.00006 -0.00017 -0.00012 -1.31250 D24 2.85567 -0.00000 0.00005 -0.00015 -0.00010 2.85558 D25 0.78078 0.00000 -0.00002 -0.00002 -0.00004 0.78073 D26 0.01037 0.00001 0.00017 -0.00001 0.00016 0.01053 D27 -3.08706 -0.00000 0.00015 -0.00024 -0.00009 -3.08715 D28 -0.01165 0.00000 0.00005 -0.00005 0.00001 -0.01164 D29 3.13949 -0.00000 -0.00003 -0.00003 -0.00006 3.13943 D30 1.12451 0.00003 0.00005 0.00016 0.00021 1.12472 D31 -0.97810 -0.00001 0.00006 -0.00016 -0.00010 -0.97820 D32 -3.04397 -0.00001 -0.00003 -0.00001 -0.00005 -3.04402 D33 -3.06673 0.00002 0.00008 0.00007 0.00016 -3.06658 D34 1.11384 -0.00001 0.00009 -0.00024 -0.00015 1.11369 D35 -0.95203 -0.00002 -0.00000 -0.00010 -0.00010 -0.95213 D36 -0.98348 0.00002 0.00010 0.00002 0.00012 -0.98337 D37 -3.08609 -0.00001 0.00011 -0.00030 -0.00019 -3.08628 D38 1.13122 -0.00002 0.00002 -0.00015 -0.00014 1.13108 D39 -0.04871 -0.00002 -0.00016 0.00022 0.00006 -0.04865 D40 -3.13389 -0.00001 -0.00010 0.00014 0.00005 -3.13384 D41 1.98419 0.00001 -0.00018 0.00048 0.00029 1.98449 D42 -1.10098 0.00001 -0.00011 0.00040 0.00028 -1.10070 D43 -2.18803 0.00002 -0.00002 0.00028 0.00026 -2.18777 D44 1.00998 0.00002 0.00005 0.00020 0.00025 1.01023 D45 0.12501 -0.00002 -0.00028 -0.00053 -0.00081 0.12420 D46 -3.01066 -0.00002 -0.00024 -0.00034 -0.00059 -3.01125 D47 -1.91602 -0.00002 -0.00023 -0.00050 -0.00073 -1.91675 D48 1.23149 -0.00001 -0.00019 -0.00031 -0.00050 1.23099 D49 2.25941 -0.00000 -0.00038 -0.00036 -0.00074 2.25867 D50 -0.87626 0.00000 -0.00034 -0.00017 -0.00051 -0.87677 D51 -3.10746 -0.00000 0.00004 -0.00012 -0.00008 -3.10754 D52 -0.03041 0.00000 -0.00024 0.00023 -0.00001 -0.03042 D53 -0.02050 -0.00000 -0.00002 -0.00005 -0.00007 -0.02057 D54 3.05654 0.00000 -0.00030 0.00030 0.00000 3.05654 D55 0.05668 0.00000 -0.00009 0.00018 0.00010 0.05678 D56 -3.13100 0.00001 -0.00012 0.00034 0.00022 -3.13078 D57 -3.02954 0.00000 -0.00002 0.00010 0.00008 -3.02946 D58 0.06596 0.00001 -0.00005 0.00026 0.00021 0.06617 D59 -3.13577 -0.00000 -0.00003 0.00003 -0.00001 -3.13578 D60 -0.05519 -0.00000 0.00008 -0.00017 -0.00009 -0.05528 D61 0.06803 -0.00001 0.00023 -0.00031 -0.00008 0.06795 D62 -3.13458 -0.00001 0.00035 -0.00051 -0.00016 -3.13474 D63 -3.11867 0.00000 0.00005 -0.00001 0.00004 -3.11863 D64 0.08781 0.00000 0.00004 0.00003 0.00008 0.08788 D65 0.08469 0.00000 -0.00007 0.00020 0.00013 0.08482 D66 -2.99202 0.00000 -0.00008 0.00024 0.00016 -2.99186 D67 -0.03875 0.00000 -0.00001 0.00001 0.00001 -0.03875 D68 3.03490 -0.00000 0.00000 -0.00004 -0.00003 3.03487 D69 3.05832 -0.00000 0.00003 -0.00009 -0.00005 3.05826 D70 -0.03611 -0.00001 0.00007 -0.00024 -0.00018 -0.03628 D71 0.06687 -0.00002 -0.00009 -0.00013 -0.00022 0.06665 D72 -3.12500 -0.00000 -0.00006 0.00013 0.00006 -3.12494 D73 -3.08056 -0.00002 -0.00012 -0.00032 -0.00044 -3.08100 D74 0.01076 -0.00001 -0.00010 -0.00006 -0.00016 0.01060 D75 0.00757 -0.00001 -0.00027 0.00009 -0.00018 0.00739 D76 3.13900 -0.00001 -0.00018 0.00007 -0.00011 3.13889 D77 -3.12609 -0.00000 -0.00002 -0.00003 -0.00005 -3.12615 D78 0.00534 0.00000 0.00007 -0.00005 0.00002 0.00535 D79 -3.08149 0.00000 -0.00002 -0.00015 -0.00017 -3.08166 D80 0.05985 -0.00000 -0.00001 -0.00019 -0.00019 0.05966 D81 0.07076 -0.00000 -0.00011 -0.00013 -0.00024 0.07052 D82 -3.07108 -0.00000 -0.00010 -0.00017 -0.00027 -3.07135 D83 -3.13917 -0.00000 0.00001 -0.00003 -0.00003 -3.13920 D84 0.00793 -0.00000 0.00001 -0.00005 -0.00004 0.00789 D85 0.00267 -0.00000 -0.00001 0.00000 -0.00000 0.00267 D86 -3.13341 -0.00000 -0.00000 -0.00002 -0.00002 -3.13343 D87 3.13940 0.00000 -0.00000 0.00003 0.00002 3.13943 D88 -0.00133 0.00000 -0.00001 0.00004 0.00003 -0.00130 D89 -0.00243 0.00000 0.00001 -0.00001 0.00000 -0.00243 D90 3.14002 0.00000 -0.00000 0.00001 0.00001 3.14003 D91 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00099 D92 -3.14065 -0.00000 0.00000 -0.00001 -0.00001 -3.14065 D93 3.13519 0.00000 -0.00000 0.00003 0.00003 3.13521 D94 -0.00445 -0.00000 -0.00000 0.00001 0.00001 -0.00444 D95 -0.00094 -0.00000 -0.00000 -0.00001 -0.00002 -0.00095 D96 3.14155 -0.00000 -0.00001 -0.00002 -0.00003 3.14152 D97 3.13871 -0.00000 -0.00000 0.00000 -0.00000 3.13871 D98 -0.00199 -0.00000 -0.00001 -0.00000 -0.00001 -0.00200 D99 0.00117 0.00000 0.00001 0.00001 0.00002 0.00119 D100 -3.14099 0.00000 -0.00000 0.00001 0.00001 -3.14098 D101 -3.14131 0.00000 0.00001 0.00001 0.00003 -3.14129 D102 -0.00029 0.00000 0.00001 0.00002 0.00002 -0.00027 D103 0.00053 -0.00000 -0.00001 0.00000 -0.00001 0.00053 D104 3.14125 -0.00000 0.00000 -0.00002 -0.00001 3.14124 D105 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D106 0.00023 -0.00000 0.00001 -0.00002 -0.00001 0.00022 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.003156 0.000006 NO RMS Displacement 0.000763 0.000004 NO Predicted change in Energy=-1.192399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176304 5.324107 7.730460 2 9 0 -0.343482 7.441812 1.383024 3 9 0 2.915774 10.184100 4.809527 4 8 0 2.684612 5.923346 5.015942 5 1 0 1.733740 5.739474 4.989731 6 7 0 5.235836 6.058220 1.638183 7 7 0 4.966576 8.135805 2.517309 8 7 0 4.760847 7.180353 3.468310 9 7 0 1.864559 7.709471 8.759078 10 7 0 -0.067002 9.173479 15.991286 11 6 0 5.246485 7.409786 1.446392 12 6 0 4.923392 5.953668 2.918853 13 6 0 4.394052 7.545134 4.821056 14 6 0 2.880788 7.327040 5.121092 15 6 0 1.987996 8.114801 4.088662 16 6 0 1.182021 7.418116 3.178108 17 6 0 0.433179 8.131597 2.248606 18 6 0 0.409410 9.532069 2.236456 19 6 0 1.239516 10.190534 3.118932 20 6 0 2.024904 9.510609 4.007398 21 6 0 2.526440 7.837239 6.468192 22 6 0 2.183178 7.112132 7.598832 23 6 0 1.745680 5.482490 9.372321 24 6 0 1.628059 6.826127 9.749711 25 6 0 1.266304 7.309270 11.096992 26 6 0 1.081493 6.425224 12.173533 27 6 0 0.738563 6.900051 13.432595 28 6 0 0.574166 8.280129 13.638991 29 6 0 0.758974 9.172998 12.569534 30 6 0 1.101445 8.688204 11.314589 31 6 0 0.220203 8.773828 14.936922 32 1 0 5.472359 7.870254 0.494559 33 1 0 4.803061 5.041081 3.483294 34 1 0 1.165867 6.336619 3.133797 35 1 0 -0.297239 10.042455 1.584895 36 1 0 2.527086 8.913359 6.597475 37 1 0 1.591830 4.604365 9.982815 38 1 0 1.208933 5.356769 12.039077 39 1 0 0.598753 6.210955 14.257872 40 1 0 0.632680 10.238096 12.728874 41 1 0 1.244925 9.371474 10.486254 42 1 0 4.647926 8.593979 4.955578 43 1 0 4.964809 6.935380 5.525891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.150102 0.000000 3 F 5.718234 5.466609 0.000000 4 O 2.825964 4.967212 4.272010 0.000000 5 H 2.807132 4.496793 4.602648 0.968841 0.000000 6 N 6.856784 5.753975 5.697631 4.235114 4.857895 7 N 6.547382 5.474025 3.695344 4.042957 4.722976 8 N 5.318969 5.520051 3.771691 2.878538 3.681607 9 N 2.616334 7.704107 4.777845 4.227742 4.255112 10 N 9.385698 14.713138 11.616800 11.772549 11.664873 11 C 7.298327 5.590418 4.943653 4.638359 5.261613 12 C 5.576236 5.684480 5.049924 3.067709 3.808976 13 C 4.279720 5.854483 3.024828 2.364394 3.219645 14 C 3.364052 4.937838 2.874210 1.421231 1.962993 15 C 4.591963 3.634445 2.379583 2.479434 2.553184 16 C 5.108560 2.355854 3.649396 2.805308 2.530655 17 C 6.400876 1.352124 4.115138 4.195649 3.863610 18 C 7.142335 2.379993 3.650712 5.091657 4.870128 19 C 6.769481 3.615900 2.380754 4.888337 4.853460 20 C 5.604544 4.095915 1.375008 3.784288 3.907840 21 C 2.834034 5.852500 2.900088 2.407703 2.686044 22 C 1.792877 6.717811 4.213539 2.887208 2.982213 23 C 1.704767 8.487191 6.655325 4.478168 4.390134 24 C 2.575658 8.617860 6.110615 4.933547 4.883584 25 C 4.012794 9.847343 7.107574 6.396214 6.323084 26 C 4.706587 10.931564 8.468903 7.352073 7.245873 27 C 6.088106 12.110181 9.480639 8.693739 8.580166 28 C 6.798209 12.318830 9.331005 9.185063 9.088962 29 C 6.343455 11.373233 8.117378 8.445417 8.378106 30 C 5.031744 10.113224 6.917032 7.058598 7.007041 31 C 8.225570 13.630853 10.574455 10.612464 10.509267 32 H 8.348958 5.898893 5.523491 5.657286 6.222866 33 H 5.001837 6.054878 5.636612 2.759570 3.489676 34 H 4.814092 2.562185 4.546796 2.453539 2.030654 35 H 8.133216 2.608876 4.554312 6.134377 5.850934 36 H 3.780137 6.131567 2.227693 3.386184 3.645241 37 H 2.435722 9.260290 7.723289 5.253924 5.122451 38 H 4.416000 10.968540 8.859054 7.198824 7.079206 39 H 6.773646 12.967828 10.508364 9.478755 9.349274 40 H 7.177339 11.726057 8.242056 9.072861 9.019105 41 H 4.984280 9.440097 5.973050 6.624696 6.606219 42 H 4.949843 6.245381 2.355880 3.315196 4.079441 43 H 3.902831 6.752613 3.907161 2.546284 3.486756 6 7 8 9 10 6 N 0.000000 7 N 2.271943 0.000000 8 N 2.198673 1.363677 0.000000 9 N 8.049801 6.983120 6.054807 0.000000 10 N 15.615264 14.420878 13.568552 7.627520 0.000000 11 C 1.365147 1.323751 2.092041 8.062420 15.585175 12 C 1.322372 2.219194 1.353913 6.822576 14.358263 13 C 3.612505 2.446206 1.448283 4.683307 12.137815 14 C 4.391675 3.432826 2.507554 3.796567 11.413147 15 C 4.558820 3.367719 2.991109 4.689596 12.125026 16 C 4.544678 3.908272 3.598437 5.630096 12.993032 17 C 5.266595 4.541356 4.595787 6.679318 13.791191 18 C 5.976616 4.774536 5.097356 6.927043 13.767749 19 C 5.936262 4.298236 4.645753 6.193351 12.978400 20 C 5.276576 3.572658 3.634019 5.084120 12.169769 21 C 5.816762 4.653266 3.797810 2.388006 9.959960 22 C 6.779291 5.883629 4.869317 1.343318 8.930047 23 C 8.504678 8.025300 6.843341 2.312930 7.792298 24 C 8.910815 8.072707 7.028217 1.348177 6.880447 25 C 10.333991 9.380092 8.391975 2.446203 5.404358 26 C 11.330792 10.548109 9.480968 3.731083 4.842229 27 C 12.650782 11.770584 10.749154 4.874913 3.516293 28 C 13.064740 11.958507 11.053531 5.079794 2.596625 29 C 12.216324 10.946548 10.139916 4.228924 3.520031 30 C 10.846328 9.624786 8.787999 2.840932 4.844817 31 C 14.470229 13.310969 12.437269 6.480934 1.163568 32 H 2.155756 2.101868 3.134550 9.019110 16.508526 33 H 2.150883 3.246102 2.139741 6.602197 14.044362 34 H 4.344998 4.250002 3.707784 5.832383 13.224325 35 H 6.818496 5.675603 6.109265 7.847617 14.434411 36 H 6.331171 4.816997 4.217188 2.561410 9.748879 37 H 9.220920 8.921534 7.688769 3.348671 7.728535 38 H 11.175266 10.606931 9.455136 4.089431 5.640500 39 H 13.445535 12.673743 11.605060 5.838198 3.496356 40 H 12.714709 11.290631 10.590071 4.865259 3.502327 41 H 10.256383 8.881534 8.149495 2.475750 5.662661 42 H 4.216731 2.501323 2.055007 4.795425 12.014708 43 H 3.994638 3.239226 2.082127 4.545797 11.825934 11 12 13 14 15 11 C 0.000000 12 C 2.095902 0.000000 13 C 3.483290 2.536008 0.000000 14 C 4.371131 3.302762 1.558061 0.000000 15 C 4.253985 3.828250 2.578764 1.575930 0.000000 16 C 4.418006 4.026125 3.610063 2.582497 1.401455 17 C 4.932796 5.035337 4.759197 3.858663 2.409055 18 C 5.340934 5.800573 5.148343 4.392150 2.816248 19 C 5.156137 5.618007 4.454937 3.860312 2.410242 20 C 4.620692 4.715718 3.184022 2.596310 1.398659 21 C 5.727114 4.678785 2.507261 1.483423 2.455427 22 C 6.879314 5.545541 3.576520 2.583030 3.655781 23 C 8.876399 7.208822 5.655298 4.771141 5.908031 24 C 9.076275 7.634202 5.697310 4.821241 5.817019 25 C 10.439637 9.060569 7.016111 6.190174 7.091291 26 C 11.549375 10.031533 8.141631 7.334007 8.309124 27 C 12.816015 11.355492 9.377491 8.593749 9.505039 28 C 13.086157 11.800404 9.637828 8.876006 9.655828 29 C 12.123158 10.992821 8.712213 7.961718 8.634550 30 C 10.779472 9.621504 7.369793 6.586215 7.302655 31 C 14.460930 13.210120 11.011878 10.272411 11.011091 32 H 1.081220 3.138768 4.470684 5.330677 5.011802 33 H 3.155369 1.079763 2.868305 3.406336 4.211747 34 H 4.544278 3.783100 3.837776 2.805571 2.179357 35 H 6.138649 6.764068 6.222344 5.475219 3.899616 36 H 6.015772 5.294744 2.917751 2.195728 2.687462 37 H 9.700382 7.925875 6.568435 5.719330 6.871765 38 H 11.520489 9.865698 8.187415 7.384822 8.451200 39 H 13.681105 12.138454 10.258550 9.483359 10.438748 40 H 12.513230 11.532695 9.161526 8.450242 8.999917 41 H 10.078681 9.081744 6.734018 5.969985 6.562055 42 H 3.751662 3.345948 1.087485 2.180666 2.838376 43 H 4.116638 2.786059 1.092866 2.158797 3.509712 16 17 18 19 20 16 C 0.000000 17 C 1.390609 0.000000 18 C 2.439760 1.400726 0.000000 19 C 2.773645 2.376314 1.378919 0.000000 20 C 2.403477 2.743832 2.397190 1.366932 0.000000 21 C 3.578796 4.719459 5.026118 4.290887 3.017816 22 C 4.542989 5.720728 6.144708 5.516934 4.321590 23 C 6.514034 7.712830 8.312959 7.843899 6.714619 24 C 6.613273 7.707047 8.078133 7.445632 6.351228 25 C 7.920081 8.925483 9.175195 8.482443 7.462152 26 C 9.050614 10.091392 10.433105 9.807564 8.780397 27 C 10.277137 11.255735 11.506059 10.837429 9.864280 28 C 10.513925 11.392225 11.472240 10.712795 9.817652 29 C 9.563340 10.378450 10.345223 9.517362 8.661797 30 C 8.235408 9.107603 9.143496 8.333358 7.411084 31 C 11.875721 12.706344 12.724487 11.946168 11.101994 32 H 5.080636 5.342126 5.606182 5.494359 5.188039 33 H 4.342277 5.492869 6.405290 6.272836 5.288622 34 H 1.082525 2.131277 3.404166 3.854647 3.402255 35 H 3.407887 2.150675 1.088292 2.176422 3.397606 36 H 3.966992 4.889607 4.887314 3.922916 2.705068 37 H 7.374903 8.579151 9.256699 8.856766 7.743669 38 H 9.097618 10.205626 10.684744 10.145699 9.078991 39 H 11.160584 12.163008 12.473176 11.845827 10.862497 40 H 9.973524 10.691733 10.518515 9.629200 8.861809 41 H 7.564956 8.369891 8.293555 7.412714 6.527120 42 H 4.068728 5.030466 5.122368 4.188020 2.935899 43 H 4.478237 5.719022 6.189898 5.501571 4.192931 21 22 23 24 25 21 C 0.000000 22 C 1.386347 0.000000 23 C 3.819476 2.447938 0.000000 24 C 3.549339 2.239695 1.400578 0.000000 25 C 4.826229 3.621691 2.557620 1.476299 0.000000 26 C 6.052484 4.755358 3.029303 2.516817 1.405216 27 C 7.251050 6.013707 4.416965 3.789498 2.429200 28 C 7.444990 6.358982 5.234854 4.283842 2.807735 29 C 6.491114 5.566274 4.981527 3.770214 2.428836 30 C 5.122725 4.178635 3.803162 2.488673 1.405697 31 C 8.826965 7.775735 6.642647 5.716883 4.240792 32 H 6.660617 7.865377 9.919890 10.076045 11.420034 33 H 4.680931 5.300066 6.650043 7.248104 8.696076 34 H 3.901437 4.644662 6.323362 6.650080 8.023005 35 H 6.056627 7.134893 9.252611 8.984195 10.019728 36 H 1.083859 2.089356 4.481209 3.886050 4.940479 37 H 4.865958 3.510266 1.080498 2.234251 2.943446 38 H 6.238856 4.873010 2.723140 2.752431 2.168658 39 H 8.187790 6.904009 5.070968 4.664914 3.412197 40 H 6.967537 6.204274 5.926297 4.637641 3.412116 41 H 4.487871 3.784462 4.076248 2.677327 2.150847 42 H 2.713182 3.906104 6.132864 5.935369 7.127609 43 H 2.765307 3.473586 5.221945 5.383911 6.697455 26 27 28 29 30 26 C 0.000000 27 C 1.388632 0.000000 28 C 2.417772 1.405078 0.000000 29 C 2.794834 2.431374 1.405384 0.000000 30 C 2.420590 2.795554 2.418138 1.388236 0.000000 31 C 3.727476 2.458198 1.433057 2.460515 3.728969 32 H 12.560503 13.810969 14.033402 13.027592 11.698161 33 H 9.554380 10.907085 11.467919 10.769733 9.398545 34 H 9.040564 10.323046 10.699834 9.861224 8.512312 35 H 11.274063 12.301039 12.213368 11.069500 9.922563 36 H 6.274789 7.346502 7.334700 6.233709 4.932982 37 H 2.893997 4.230746 5.283418 5.315748 4.323406 38 H 1.084397 2.131867 3.392446 3.879104 3.410996 39 H 2.150214 1.084197 2.159885 3.413189 3.879740 40 H 3.879152 3.413060 2.159946 1.084330 2.149909 41 H 3.399118 3.878822 3.403042 2.148394 1.083320 42 H 8.337974 9.487482 9.596649 8.569221 7.281718 43 H 7.715669 8.965398 9.322472 8.503464 7.176837 31 32 33 34 35 31 C 0.000000 32 H 15.394265 0.000000 33 H 12.888816 4.169498 0.000000 34 H 12.089170 5.278587 3.876822 0.000000 35 H 13.422137 6.260635 7.391260 4.274693 0.000000 36 H 8.653759 6.856258 5.465595 4.526541 5.863243 37 H 6.618833 10.758789 7.262679 7.077514 10.181673 38 H 4.588179 12.560665 9.285410 8.959128 11.554831 39 H 2.678195 14.694696 11.624816 11.139231 13.269798 40 H 2.681360 13.368157 11.396569 10.371659 11.184421 41 H 4.606048 10.952572 8.969620 7.954572 9.058845 42 H 10.920819 4.593926 3.848996 4.532030 6.157454 43 H 10.698536 5.142557 2.790472 4.529083 7.271487 36 37 38 39 40 36 H 0.000000 37 H 5.559017 0.000000 38 H 6.633091 2.222821 0.000000 39 H 8.348841 4.673697 2.454589 0.000000 40 H 6.552691 6.340326 4.963390 4.307766 0.000000 41 H 4.120244 4.806155 4.304697 4.963016 2.480972 42 H 2.701072 7.108436 8.513646 10.421482 8.902216 43 H 3.317106 6.055972 7.682462 9.789522 9.030960 41 42 43 41 H 0.000000 42 H 6.540130 0.000000 43 H 6.661629 1.782308 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): 0.3101933 0.0577578 0.0546067 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 2787.1517669138 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000113 -0.000109 0.000086 Rot= 1.000000 0.000003 -0.000005 -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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3229 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795216 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 -0.000003929 0.000012429 0.000017466 2 9 -0.000003426 -0.000006899 -0.000012253 3 9 -0.000010782 -0.000008926 -0.000008756 4 8 0.000003657 0.000021491 -0.000003675 5 1 -0.000000011 0.000002025 -0.000007020 6 7 0.000002715 0.000011320 -0.000016268 7 7 -0.000002789 -0.000022517 -0.000008280 8 7 0.000010147 -0.000011557 -0.000002225 9 7 0.000005222 0.000003071 -0.000002893 10 7 -0.000012510 -0.000000493 -0.000002347 11 6 0.000006580 0.000020529 -0.000025942 12 6 -0.000012091 0.000011615 0.000035488 13 6 -0.000017057 -0.000008861 0.000011916 14 6 -0.000004686 -0.000008866 0.000016044 15 6 0.000001963 -0.000005595 0.000002503 16 6 0.000004543 0.000007255 -0.000001160 17 6 -0.000000102 0.000012882 0.000011455 18 6 0.000004199 -0.000014925 0.000000102 19 6 -0.000008148 0.000015921 -0.000001303 20 6 0.000019636 -0.000001578 0.000012881 21 6 0.000005041 -0.000010848 -0.000023458 22 6 -0.000007588 -0.000010597 0.000007601 23 6 0.000007185 0.000002786 -0.000020536 24 6 -0.000009446 0.000000681 0.000020312 25 6 0.000000676 0.000010027 -0.000003675 26 6 0.000004681 -0.000001384 -0.000015033 27 6 -0.000004553 0.000012627 0.000010958 28 6 -0.000007318 -0.000009362 -0.000011844 29 6 -0.000004986 0.000003906 0.000013244 30 6 0.000007996 -0.000022195 -0.000011059 31 6 0.000024419 0.000002987 0.000014396 32 1 0.000001599 0.000001117 -0.000006966 33 1 -0.000001917 -0.000001661 0.000007000 34 1 -0.000005717 -0.000003435 0.000003363 35 1 -0.000004766 -0.000000699 0.000000079 36 1 0.000001916 0.000004964 0.000003596 37 1 0.000001829 -0.000006614 -0.000000467 38 1 0.000000153 -0.000002817 -0.000001027 39 1 0.000000111 -0.000000148 0.000001199 40 1 0.000000142 -0.000001035 0.000001145 41 1 0.000000827 0.000002499 -0.000003232 42 1 0.000002625 0.000002280 -0.000002296 43 1 0.000003963 -0.000001403 0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035488 RMS 0.000010003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035288 RMS 0.000006437 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= -1.13D-07 DEPred=-1.19D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 2.40D-03 DXMaxT set to 8.87D-02 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00471 0.00898 0.01077 0.01082 Eigenvalues --- 0.01231 0.01455 0.01497 0.01601 0.01725 Eigenvalues --- 0.01734 0.01764 0.01926 0.01963 0.02018 Eigenvalues --- 0.02021 0.02047 0.02081 0.02085 0.02093 Eigenvalues --- 0.02111 0.02129 0.02131 0.02152 0.02162 Eigenvalues --- 0.02166 0.02222 0.02235 0.02281 0.02305 Eigenvalues --- 0.02373 0.02411 0.02449 0.02449 0.03290 Eigenvalues --- 0.04351 0.05236 0.05461 0.06824 0.07484 Eigenvalues --- 0.07995 0.08107 0.09489 0.12749 0.13805 Eigenvalues --- 0.15730 0.15855 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16011 0.16065 Eigenvalues --- 0.16519 0.17548 0.19950 0.22030 0.22314 Eigenvalues --- 0.22924 0.23070 0.23533 0.23624 0.23674 Eigenvalues --- 0.23948 0.24036 0.24720 0.24907 0.24943 Eigenvalues --- 0.24999 0.25059 0.25127 0.25316 0.25781 Eigenvalues --- 0.26188 0.26919 0.29578 0.32659 0.33213 Eigenvalues --- 0.34365 0.34486 0.34998 0.35046 0.35252 Eigenvalues --- 0.35357 0.35375 0.35398 0.35550 0.35620 Eigenvalues --- 0.35849 0.35892 0.36100 0.36771 0.37474 Eigenvalues --- 0.38811 0.40263 0.40607 0.41165 0.41876 Eigenvalues --- 0.43114 0.43223 0.43947 0.44779 0.44934 Eigenvalues --- 0.45650 0.45890 0.46074 0.46287 0.47581 Eigenvalues --- 0.48327 0.49285 0.50613 0.50693 0.51643 Eigenvalues --- 0.52344 0.52650 0.53308 0.54779 0.54964 Eigenvalues --- 0.58863 0.64304 1.25568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-6.79752485D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36120 -0.22423 -0.02026 -0.05124 -0.02006 RFO-DIIS coefs: -0.04260 -0.00281 Iteration 1 RMS(Cart)= 0.00065135 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38805 -0.00001 0.00004 -0.00009 -0.00005 3.38800 R2 3.22154 -0.00002 0.00003 -0.00010 -0.00006 3.22148 R3 2.55514 0.00001 -0.00004 0.00006 0.00002 2.55516 R4 2.59839 -0.00002 0.00002 -0.00002 0.00001 2.59839 R5 1.83084 -0.00000 -0.00000 -0.00004 -0.00004 1.83080 R6 2.68574 -0.00002 0.00011 -0.00011 -0.00000 2.68574 R7 2.57975 0.00000 0.00000 0.00001 0.00002 2.57977 R8 2.49892 0.00004 -0.00003 0.00007 0.00004 2.49896 R9 2.57698 0.00001 0.00002 -0.00000 0.00002 2.57699 R10 2.50153 0.00000 -0.00001 0.00001 -0.00000 2.50153 R11 2.55852 -0.00002 0.00003 -0.00006 -0.00004 2.55849 R12 2.73686 0.00001 -0.00003 0.00006 0.00003 2.73689 R13 2.53850 0.00000 -0.00001 0.00002 0.00001 2.53852 R14 2.54769 0.00001 -0.00002 0.00002 0.00000 2.54769 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04321 0.00001 -0.00000 0.00001 0.00001 2.04322 R17 2.04046 0.00001 -0.00000 0.00001 0.00000 2.04046 R18 2.94431 -0.00000 -0.00003 0.00002 -0.00002 2.94429 R19 2.05505 0.00000 -0.00000 0.00000 -0.00000 2.05505 R20 2.06522 0.00000 -0.00000 0.00000 -0.00000 2.06522 R21 2.97808 -0.00001 -0.00009 0.00001 -0.00008 2.97799 R22 2.80326 -0.00001 0.00004 -0.00006 -0.00002 2.80324 R23 2.64837 -0.00000 0.00001 -0.00001 0.00000 2.64837 R24 2.64308 -0.00000 0.00004 -0.00002 0.00001 2.64310 R25 2.62787 -0.00000 0.00001 -0.00001 -0.00001 2.62786 R26 2.04568 0.00000 0.00001 -0.00000 0.00001 2.04568 R27 2.64699 -0.00001 0.00003 -0.00004 -0.00001 2.64698 R28 2.60578 0.00001 -0.00002 0.00006 0.00003 2.60581 R29 2.05657 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58313 0.00001 -0.00003 0.00005 0.00002 2.58315 R31 2.61982 0.00001 -0.00003 0.00003 -0.00001 2.61981 R32 2.04820 0.00001 -0.00000 0.00002 0.00001 2.04821 R33 2.64671 0.00000 -0.00001 0.00003 0.00002 2.64673 R34 2.04185 0.00000 -0.00001 0.00001 0.00000 2.04185 R35 2.78980 -0.00001 0.00001 -0.00003 -0.00001 2.78979 R36 2.65547 -0.00000 -0.00000 -0.00000 -0.00000 2.65547 R37 2.65638 -0.00001 0.00002 -0.00004 -0.00002 2.65636 R38 2.62413 0.00001 -0.00001 0.00004 0.00003 2.62416 R39 2.04921 0.00000 -0.00000 -0.00001 -0.00001 2.04921 R40 2.65521 -0.00001 0.00001 -0.00002 -0.00001 2.65520 R41 2.04884 0.00000 -0.00000 -0.00001 -0.00001 2.04883 R42 2.65579 -0.00000 0.00001 -0.00001 0.00000 2.65579 R43 2.70809 0.00001 -0.00002 0.00003 0.00001 2.70810 R44 2.62339 0.00001 -0.00002 0.00004 0.00002 2.62341 R45 2.04909 -0.00000 0.00000 -0.00001 -0.00001 2.04908 R46 2.04718 0.00000 -0.00000 0.00001 0.00001 2.04718 A1 1.54982 0.00001 -0.00003 0.00004 0.00001 1.54983 A2 1.90172 -0.00000 -0.00003 0.00003 0.00000 1.90172 A3 1.78870 0.00001 0.00003 0.00000 0.00003 1.78873 A4 1.78422 0.00002 0.00003 0.00003 0.00006 1.78428 A5 1.91100 -0.00001 -0.00003 0.00000 -0.00002 1.91097 A6 2.10960 0.00002 -0.00002 0.00007 0.00005 2.10965 A7 2.26226 -0.00001 0.00005 -0.00007 -0.00002 2.26224 A8 1.96590 0.00000 -0.00001 0.00001 0.00000 1.96591 A9 2.01274 -0.00003 -0.00003 -0.00004 -0.00006 2.01267 A10 2.14951 0.00001 0.00002 0.00001 0.00002 2.14953 A11 2.12092 0.00001 0.00001 0.00003 0.00004 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92812 A13 2.21356 0.00001 0.00000 0.00004 0.00004 2.21361 A14 2.14150 -0.00000 -0.00001 -0.00004 -0.00004 2.14146 A15 1.97207 0.00000 -0.00002 0.00003 0.00001 1.97208 A16 1.87480 -0.00000 0.00002 -0.00005 -0.00003 1.87476 A17 1.90668 -0.00000 0.00002 -0.00002 0.00000 1.90668 A18 1.91550 0.00000 0.00002 0.00001 0.00002 1.91553 A19 1.88068 0.00000 -0.00003 0.00005 0.00002 1.88070 A20 1.91390 -0.00000 -0.00001 -0.00001 -0.00003 1.91388 A21 1.83182 -0.00000 -0.00001 0.00001 -0.00001 1.83181 A22 1.94662 -0.00001 0.00006 -0.00006 0.00000 1.94662 A23 1.95401 0.00001 -0.00015 0.00009 -0.00005 1.95396 A24 1.93275 0.00000 0.00009 -0.00002 0.00007 1.93282 A25 1.93771 -0.00000 0.00006 -0.00003 0.00003 1.93774 A26 1.86259 -0.00000 -0.00005 0.00001 -0.00004 1.86255 A27 2.09781 -0.00001 0.00007 -0.00003 0.00004 2.09785 A28 2.11995 0.00000 -0.00002 0.00004 0.00001 2.11996 A29 2.06409 0.00000 -0.00005 -0.00000 -0.00005 2.06404 A30 2.08164 0.00000 0.00003 -0.00000 0.00002 2.08167 A31 2.13154 -0.00000 0.00004 -0.00001 0.00004 2.13158 A32 2.06825 -0.00000 -0.00008 0.00002 -0.00005 2.06819 A33 2.06629 -0.00000 -0.00001 -0.00000 -0.00001 2.06628 A34 2.08835 0.00000 0.00002 0.00001 0.00002 2.08837 A35 2.12694 -0.00000 -0.00001 -0.00000 -0.00001 2.12692 A36 2.05067 0.00000 -0.00001 0.00006 0.00004 2.05071 A37 2.07728 -0.00000 0.00000 -0.00005 -0.00005 2.07723 A38 2.15327 0.00000 0.00001 -0.00001 0.00000 2.15328 A39 2.12272 -0.00001 0.00002 -0.00010 -0.00008 2.12264 A40 2.06237 -0.00000 -0.00003 -0.00002 -0.00005 2.06232 A41 2.10342 0.00000 0.00000 -0.00002 -0.00002 2.10340 A42 2.11647 -0.00000 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0.00001 -0.00011 -0.00010 -3.13588 D60 -0.05528 -0.00000 -0.00001 -0.00010 -0.00011 -0.05539 D61 0.06795 -0.00001 0.00013 -0.00032 -0.00018 0.06776 D62 -3.13474 -0.00000 0.00011 -0.00030 -0.00019 -3.13493 D63 -3.11863 0.00000 0.00004 0.00004 0.00008 -3.11854 D64 0.08788 0.00000 0.00007 0.00010 0.00017 0.08805 D65 0.08482 0.00000 0.00006 0.00003 0.00009 0.08491 D66 -2.99186 0.00000 0.00009 0.00009 0.00017 -2.99168 D67 -0.03875 0.00000 -0.00003 0.00008 0.00005 -0.03870 D68 3.03487 0.00000 -0.00006 0.00002 -0.00004 3.03482 D69 3.05826 -0.00000 -0.00007 0.00002 -0.00005 3.05821 D70 -0.03628 -0.00000 -0.00004 -0.00012 -0.00017 -0.03645 D71 0.06665 0.00000 -0.00001 -0.00003 -0.00004 0.06661 D72 -3.12494 -0.00000 0.00003 0.00002 0.00005 -3.12489 D73 -3.08100 -0.00000 -0.00010 -0.00005 -0.00014 -3.08115 D74 0.01060 -0.00000 -0.00007 0.00000 -0.00006 0.01054 D75 0.00739 -0.00000 -0.00002 -0.00005 -0.00007 0.00732 D76 3.13889 -0.00000 -0.00001 -0.00000 -0.00001 3.13888 D77 -3.12615 -0.00000 -0.00000 -0.00007 -0.00007 -3.12622 D78 0.00535 -0.00000 0.00000 -0.00002 -0.00002 0.00534 D79 -3.08166 -0.00000 -0.00018 -0.00011 -0.00029 -3.08195 D80 0.05966 -0.00000 -0.00017 -0.00012 -0.00029 0.05937 D81 0.07052 -0.00000 -0.00018 -0.00016 -0.00035 0.07017 D82 -3.07135 -0.00000 -0.00018 -0.00017 -0.00035 -3.07169 D83 -3.13920 -0.00000 -0.00000 -0.00001 -0.00001 -3.13921 D84 0.00789 -0.00000 -0.00002 -0.00003 -0.00004 0.00785 D85 0.00267 -0.00000 -0.00001 -0.00000 -0.00001 0.00266 D86 -3.13343 -0.00000 -0.00002 -0.00002 -0.00004 -3.13347 D87 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D88 -0.00130 0.00000 0.00000 0.00001 0.00002 -0.00128 D89 -0.00243 0.00000 0.00001 -0.00000 0.00001 -0.00243 D90 3.14003 0.00000 0.00001 0.00001 0.00001 3.14004 D91 -0.00099 -0.00000 0.00001 -0.00002 -0.00001 -0.00100 D92 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D93 3.13521 0.00000 0.00002 0.00000 0.00002 3.13523 D94 -0.00444 0.00000 0.00001 0.00002 0.00003 -0.00442 D95 -0.00095 0.00000 -0.00001 0.00003 0.00003 -0.00092 D96 3.14152 0.00000 -0.00001 0.00006 0.00004 3.14156 D97 3.13871 0.00000 0.00000 0.00002 0.00002 3.13873 D98 -0.00200 0.00000 -0.00000 0.00004 0.00003 -0.00197 D99 0.00119 -0.00000 0.00000 -0.00004 -0.00003 0.00115 D100 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D101 -3.14129 -0.00000 0.00001 -0.00006 -0.00005 -3.14133 D102 -0.00027 -0.00000 0.00001 -0.00003 -0.00002 -0.00029 D103 0.00053 0.00000 -0.00001 0.00002 0.00001 0.00054 D104 3.14124 0.00000 -0.00000 0.00001 0.00001 3.14125 D105 -3.14049 -0.00000 -0.00000 -0.00001 -0.00001 -3.14050 D106 0.00022 -0.00000 -0.00000 -0.00002 -0.00002 0.00021 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003010 0.000006 NO RMS Displacement 0.000651 0.000004 NO Predicted change in Energy=-3.381896D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175913 5.324201 7.730239 2 9 0 -0.343982 7.441274 1.383890 3 9 0 2.915883 10.184111 4.809342 4 8 0 2.685267 5.923395 5.016099 5 1 0 1.734449 5.739443 4.989353 6 7 0 5.236033 6.058288 1.638002 7 7 0 4.966471 8.135893 2.516887 8 7 0 4.761133 7.180538 3.468083 9 7 0 1.864906 7.709547 8.759079 10 7 0 -0.067733 9.173469 15.991028 11 6 0 5.246432 7.409835 1.446011 12 6 0 4.923814 5.953834 2.918757 13 6 0 4.394454 7.545387 4.820860 14 6 0 2.881268 7.327122 5.121120 15 6 0 1.988163 8.114678 4.088872 16 6 0 1.181994 7.417877 3.178576 17 6 0 0.432759 8.131219 2.249290 18 6 0 0.408696 9.531682 2.237200 19 6 0 1.238961 10.190346 3.119407 20 6 0 2.024824 9.510496 4.007524 21 6 0 2.527015 7.837296 6.468243 22 6 0 2.183445 7.112211 7.598800 23 6 0 1.745191 5.482547 9.372043 24 6 0 1.627947 6.826187 9.749589 25 6 0 1.266201 7.309309 11.096873 26 6 0 1.080589 6.425195 12.173216 27 6 0 0.737689 6.900030 13.432300 28 6 0 0.574150 8.280173 13.638899 29 6 0 0.759740 9.173107 12.569633 30 6 0 1.102176 8.688298 11.314670 31 6 0 0.220278 8.773883 14.936857 32 1 0 5.472062 7.870223 0.494076 33 1 0 4.803761 5.041318 3.483375 34 1 0 1.165886 6.336374 3.134305 35 1 0 -0.298360 10.041899 1.585946 36 1 0 2.527914 8.913414 6.597594 37 1 0 1.591017 4.604386 9.982408 38 1 0 1.207340 5.356681 12.038603 39 1 0 0.597256 6.210887 14.257428 40 1 0 0.634100 10.238253 12.729130 41 1 0 1.246263 9.371621 10.486480 42 1 0 4.648229 8.594275 4.955232 43 1 0 4.965407 6.935798 5.525679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148987 0.000000 3 F 5.718210 5.466589 0.000000 4 O 2.825780 4.967217 4.271959 0.000000 5 H 2.807094 4.496161 4.602528 0.968819 0.000000 6 N 6.857009 5.754458 5.697623 4.235108 4.857397 7 N 6.547662 5.474221 3.695329 4.042908 4.722503 8 N 5.319336 5.520330 3.771654 2.878538 3.681282 9 N 2.616316 7.703542 4.777912 4.227674 4.255486 10 N 9.385704 14.712080 11.616948 11.772471 11.665216 11 C 7.298595 5.590847 4.943689 4.638384 5.261132 12 C 5.576537 5.684889 5.049885 3.067713 3.808593 13 C 4.280197 5.854604 3.024759 2.364382 3.219543 14 C 3.364034 4.937829 2.874159 1.421231 1.962978 15 C 4.591467 3.634460 2.379558 2.479401 2.552837 16 C 5.107738 2.355854 3.649359 2.805315 2.530070 17 C 6.399902 1.352134 4.115111 4.195654 3.863021 18 C 7.141389 2.380014 3.650694 5.091640 4.869604 19 C 6.768827 3.615954 2.380754 4.888365 4.853116 20 C 5.604150 4.095897 1.375011 3.784270 3.907575 21 C 2.834000 5.852358 2.900123 2.407651 2.686310 22 C 1.792851 6.717237 4.213563 2.887119 2.982500 23 C 1.704733 8.485980 6.655335 4.477984 4.390227 24 C 2.575656 8.616946 6.110686 4.933446 4.883872 25 C 4.012786 9.846427 7.107671 6.396117 6.323412 26 C 4.706587 10.930296 8.469026 7.351946 7.246080 27 C 6.088121 12.108970 9.480777 8.693637 8.580435 28 C 6.798211 12.317953 9.331119 9.184983 9.089349 29 C 6.343449 11.372699 8.117463 8.445363 8.378589 30 C 5.031720 10.112707 6.917101 7.058532 7.007507 31 C 8.225579 13.630009 10.574573 10.612393 10.509680 32 H 8.349185 5.899333 5.523554 5.657301 6.222338 33 H 5.002146 6.055318 5.636541 2.759587 3.489416 34 H 4.813238 2.562120 4.546792 2.453613 2.029973 35 H 8.132100 2.608862 4.554324 6.134335 5.850352 36 H 3.780112 6.131696 2.227787 3.386163 3.645562 37 H 2.435672 9.258870 7.723291 5.253703 5.122453 38 H 4.416014 10.966997 8.859199 7.198680 7.079285 39 H 6.773667 12.966409 10.508515 9.478639 9.349475 40 H 7.177325 11.725792 8.242118 9.072824 9.019657 41 H 4.984247 9.439930 5.973080 6.624656 6.606773 42 H 4.950393 6.245483 2.355819 3.315196 4.079380 43 H 3.903666 6.752742 3.907074 2.546305 3.486833 6 7 8 9 10 6 N 0.000000 7 N 2.271904 0.000000 8 N 2.198676 1.363687 0.000000 9 N 8.049900 6.983297 6.054966 0.000000 10 N 15.615494 14.421243 13.568857 7.627533 0.000000 11 C 1.365156 1.323750 2.092097 8.062599 15.585515 12 C 1.322393 2.219167 1.353894 6.822669 14.358477 13 C 3.612521 2.446261 1.448300 4.683495 12.138139 14 C 4.391693 3.432814 2.507571 3.796575 11.413173 15 C 4.558965 3.367775 2.991214 4.689366 12.124730 16 C 4.545006 3.908408 3.598664 5.629693 12.992415 17 C 5.267082 4.541605 4.596093 6.678788 13.790292 18 C 5.977180 4.774910 5.097711 6.926444 13.766739 19 C 5.936754 4.298621 4.646097 6.192905 12.977678 20 C 5.276764 3.572789 3.634155 5.083922 12.169501 21 C 5.816775 4.653313 3.797838 2.388020 9.959996 22 C 6.779393 5.883791 4.869494 1.343325 8.930066 23 C 8.504873 8.025588 6.843671 2.312918 7.792340 24 C 8.910993 8.072983 7.028495 1.348178 6.880452 25 C 10.334160 9.380373 8.392232 2.446205 5.404371 26 C 11.331066 10.548519 9.481365 3.731092 4.842246 27 C 12.651051 11.770990 10.749531 4.874929 3.516293 28 C 13.064894 11.958782 11.053756 5.079795 2.596633 29 C 12.216376 10.946693 10.140004 4.228915 3.520037 30 C 10.846365 9.624911 8.788074 2.840908 4.844832 31 C 14.470377 13.311237 12.437479 6.480938 1.163571 32 H 2.155779 2.101896 3.134614 9.019294 16.508886 33 H 2.150927 3.246070 2.139700 6.602224 14.044484 34 H 4.345383 4.250168 3.708076 5.832008 13.223700 35 H 6.819192 5.676087 6.109689 7.846874 14.433079 36 H 6.331130 4.816977 4.217104 2.561424 9.748929 37 H 9.221122 8.921841 7.689124 3.348668 7.728615 38 H 11.175648 10.607458 9.455671 4.089456 5.640510 39 H 13.445871 12.674226 11.605518 5.838216 3.496351 40 H 12.714677 11.290671 10.590043 4.865238 3.502330 41 H 10.256316 8.881520 8.149421 2.475707 5.662676 42 H 4.216725 2.501384 2.054997 4.795714 12.015180 43 H 3.994658 3.239299 2.082144 4.546061 11.826378 11 12 13 14 15 11 C 0.000000 12 C 2.095949 0.000000 13 C 3.483368 2.535993 0.000000 14 C 4.371186 3.302774 1.558053 0.000000 15 C 4.254155 3.828376 2.578786 1.575886 0.000000 16 C 4.418315 4.026431 3.610160 2.582488 1.401456 17 C 4.933264 5.035748 4.759328 3.858650 2.409070 18 C 5.341526 5.801018 5.148489 4.392117 2.816257 19 C 5.156677 5.618401 4.455097 3.860321 2.410303 20 C 4.620918 4.715867 3.184072 2.596288 1.398666 21 C 5.727195 4.678774 2.507271 1.483412 2.455343 22 C 6.879483 5.545653 3.576752 2.583030 3.655499 23 C 8.876662 7.209069 5.655721 4.771109 5.907542 24 C 9.076536 7.634397 5.697647 4.821253 5.816673 25 C 10.439899 9.060741 7.016412 6.190184 7.090975 26 C 11.549749 10.031828 8.142092 7.334028 8.308710 27 C 12.816388 11.355771 9.377916 8.593780 9.504668 28 C 13.086414 11.800546 9.638073 8.876016 9.655560 29 C 12.123304 10.992845 8.712295 7.961713 8.634385 30 C 10.779600 9.621516 7.369865 6.586200 7.302477 31 C 14.461182 13.210248 11.012099 10.272423 11.010847 32 H 1.081224 3.138821 4.470774 5.330732 5.011972 33 H 3.155422 1.079765 2.868233 3.406331 4.211860 34 H 4.544613 3.783493 3.837947 2.805629 2.179381 35 H 6.139386 6.764597 6.222520 5.475172 3.899617 36 H 6.015804 5.294648 2.917577 2.195713 2.687563 37 H 9.700654 7.926141 6.568891 5.719280 6.871219 38 H 11.520968 9.866122 8.188036 7.384866 8.450707 39 H 13.681547 12.138808 10.259065 9.483397 10.438323 40 H 12.513286 11.532619 9.161469 8.450222 8.999840 41 H 10.078693 9.081635 6.733906 5.969950 6.561990 42 H 3.751717 3.345910 1.087485 2.180675 2.838405 43 H 4.116719 2.786041 1.092865 2.158804 3.509723 16 17 18 19 20 16 C 0.000000 17 C 1.390605 0.000000 18 C 2.439744 1.400722 0.000000 19 C 2.773685 2.376356 1.378937 0.000000 20 C 2.403450 2.743805 2.397158 1.366942 0.000000 21 C 3.578672 4.719307 5.025927 4.290761 3.017769 22 C 4.542545 5.720187 6.144129 5.516514 4.321364 23 C 6.513196 7.711781 8.311902 7.843157 6.714211 24 C 6.612653 7.706236 8.077269 7.445011 6.350932 25 C 7.919488 8.924678 9.174315 8.481808 7.461876 26 C 9.049820 10.090317 10.431975 9.806778 8.780044 27 C 10.276401 11.254712 11.504960 10.836661 9.863957 28 C 10.513391 11.391461 11.471373 10.712164 9.817410 29 C 9.563005 10.377954 10.344611 9.516890 8.661638 30 C 8.235069 9.107117 9.142903 8.332899 7.410916 31 C 11.875218 12.705610 12.723641 11.945551 11.101770 32 H 5.080929 5.342609 5.606835 5.494950 5.188281 33 H 4.342595 5.493278 6.405694 6.273178 5.288740 34 H 1.082528 2.131242 3.404134 3.854693 3.402254 35 H 3.407846 2.150642 1.088293 2.176441 3.397590 36 H 3.967091 4.889709 4.887369 3.922976 2.705193 37 H 7.373951 8.577950 9.255506 8.855940 7.743212 38 H 9.096660 10.204346 10.683443 10.144820 9.078583 39 H 11.159735 12.161831 12.471933 11.844973 10.862131 40 H 9.973353 10.691454 10.518110 9.628859 8.861724 41 H 7.564834 8.369689 8.293236 7.412431 6.527045 42 H 4.068808 5.030579 5.122506 4.188174 2.935960 43 H 4.478337 5.719148 6.190018 5.501693 4.192957 21 22 23 24 25 21 C 0.000000 22 C 1.386344 0.000000 23 C 3.819444 2.447911 0.000000 24 C 3.549352 2.239706 1.400592 0.000000 25 C 4.826245 3.621698 2.557641 1.476293 0.000000 26 C 6.052512 4.755372 3.029331 2.516816 1.405213 27 C 7.251086 6.013730 4.417013 3.789508 2.429209 28 C 7.445008 6.358991 5.234893 4.283841 2.807741 29 C 6.491118 5.566274 4.981558 3.770207 2.428840 30 C 5.122717 4.178622 3.803171 2.488649 1.405685 31 C 8.826984 7.775748 6.642695 5.716887 4.240803 32 H 6.660710 7.865538 9.920125 10.076297 11.420297 33 H 4.680866 5.300130 6.650260 7.248241 8.696176 34 H 3.901356 4.644251 6.322499 6.649466 8.022415 35 H 6.056389 7.134202 9.251331 8.983125 10.018614 36 H 1.083865 2.089355 4.481192 3.886069 4.940504 37 H 4.865918 3.510235 1.080500 2.234272 2.943493 38 H 6.238902 4.873039 2.723171 2.752443 2.168658 39 H 8.187832 6.904036 5.071017 4.664925 3.412203 40 H 6.967527 6.204264 5.926322 4.637627 3.412114 41 H 4.487841 3.784434 4.076248 2.677298 2.150838 42 H 2.713257 3.906421 6.133409 5.935831 7.128043 43 H 2.765300 3.473941 5.222667 5.384429 6.697898 26 27 28 29 30 26 C 0.000000 27 C 1.388648 0.000000 28 C 2.417779 1.405070 0.000000 29 C 2.794836 2.431370 1.405384 0.000000 30 C 2.420579 2.795552 2.418144 1.388248 0.000000 31 C 3.727490 2.458196 1.433063 2.460518 3.728981 32 H 12.560869 13.811343 14.033673 13.027761 11.698308 33 H 9.554604 10.907285 11.467976 10.769673 9.398478 34 H 9.039749 10.322295 10.699299 9.860903 8.511990 35 H 11.272637 12.299628 12.212234 11.068684 9.921785 36 H 6.274834 7.346552 7.334724 6.233709 4.932972 37 H 2.894049 4.230828 5.283499 5.315822 4.323451 38 H 1.084393 2.131875 3.392445 3.879103 3.410984 39 H 2.150228 1.084194 2.159874 3.413180 3.879734 40 H 3.879150 3.413050 2.159943 1.084325 2.149919 41 H 3.399110 3.878822 3.403048 2.148403 1.083323 42 H 8.338600 9.488069 9.597023 8.569392 7.281880 43 H 7.716364 8.966022 9.322812 8.503557 7.176924 31 32 33 34 35 31 C 0.000000 32 H 15.394536 0.000000 33 H 12.888856 4.169561 0.000000 34 H 12.088666 5.278887 3.877261 0.000000 35 H 13.421016 6.261480 7.391731 4.274617 0.000000 36 H 8.653783 6.856324 5.465434 4.526657 5.863269 37 H 6.618927 10.759026 7.262924 7.076513 10.180220 38 H 4.588185 12.561124 9.285775 8.958126 11.553200 39 H 2.678187 14.695135 11.625093 11.138355 13.268205 40 H 2.681359 13.368245 11.396411 10.371505 11.183854 41 H 4.606059 10.952612 8.969437 7.954474 9.058402 42 H 10.921164 4.594004 3.848904 4.532174 6.157634 43 H 10.698836 5.142652 2.790374 4.529275 7.271630 36 37 38 39 40 36 H 0.000000 37 H 5.558999 0.000000 38 H 6.633162 2.222857 0.000000 39 H 8.348901 4.673778 2.454599 0.000000 40 H 6.552668 6.340397 4.963384 4.307753 0.000000 41 H 4.120197 4.806191 4.304688 4.963012 2.480982 42 H 2.700914 7.109026 8.514450 10.422176 8.902211 43 H 3.316827 6.056767 7.683414 9.790285 9.030844 41 42 43 41 H 0.000000 42 H 6.540057 0.000000 43 H 6.661443 1.782290 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): 0.3101758 0.0577591 0.0546094 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 2787.1584375610 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000398 -0.000295 0.000183 Rot= 1.000000 0.000006 -0.000001 -0.000017 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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2336 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795218 A.U. after 8 cycles NFock= 8 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 0.000005634 0.000005681 0.000009477 2 9 -0.000002050 -0.000000934 -0.000003922 3 9 -0.000009210 -0.000007449 -0.000009128 4 8 0.000019544 0.000019976 -0.000010935 5 1 -0.000018996 -0.000003590 -0.000003613 6 7 0.000009085 0.000000820 -0.000005391 7 7 0.000009119 0.000004450 0.000005276 8 7 0.000000628 -0.000002442 -0.000015626 9 7 0.000001605 0.000003603 -0.000004782 10 7 0.000022273 0.000000324 0.000000516 11 6 -0.000016187 -0.000002962 0.000003182 12 6 -0.000003808 0.000006440 0.000011527 13 6 -0.000009488 0.000003605 0.000001275 14 6 0.000003999 -0.000027101 0.000018939 15 6 -0.000009812 0.000010505 -0.000009468 16 6 0.000000668 -0.000003212 -0.000000411 17 6 0.000002827 0.000009033 0.000009152 18 6 0.000003599 -0.000006222 0.000002695 19 6 -0.000009092 0.000000082 -0.000009908 20 6 0.000018115 0.000003353 0.000020974 21 6 0.000003449 0.000004137 -0.000015679 22 6 -0.000008849 -0.000006783 0.000009403 23 6 -0.000002866 0.000003299 -0.000005287 24 6 0.000000866 -0.000004749 0.000008544 25 6 0.000002815 0.000004159 -0.000003014 26 6 -0.000002408 0.000002903 -0.000001987 27 6 0.000003570 0.000005495 -0.000002333 28 6 0.000019321 -0.000000978 -0.000002526 29 6 0.000002094 -0.000003286 0.000005458 30 6 0.000000334 -0.000006573 -0.000002806 31 6 -0.000041084 -0.000001581 0.000001042 32 1 0.000000436 0.000000659 -0.000002529 33 1 -0.000001036 -0.000004211 0.000000316 34 1 -0.000000884 -0.000002865 -0.000001505 35 1 -0.000002075 0.000001998 -0.000000471 36 1 0.000001750 0.000003011 0.000003032 37 1 0.000000640 -0.000004650 0.000001205 38 1 -0.000000018 -0.000005046 -0.000001579 39 1 0.000000934 -0.000002336 0.000002606 40 1 0.000000687 0.000002148 0.000001142 41 1 0.000000202 0.000001526 -0.000001564 42 1 0.000000295 0.000004025 0.000000219 43 1 0.000003373 -0.000004264 -0.000001516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041084 RMS 0.000008347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036863 RMS 0.000004713 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= -1.22D-08 DEPred=-3.38D-08 R= 3.62D-01 Trust test= 3.62D-01 RLast= 2.29D-03 DXMaxT set to 8.87D-02 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00285 0.00903 0.01079 0.01083 Eigenvalues --- 0.01236 0.01456 0.01503 0.01598 0.01725 Eigenvalues --- 0.01734 0.01762 0.01955 0.01999 0.02017 Eigenvalues --- 0.02025 0.02035 0.02064 0.02084 0.02093 Eigenvalues --- 0.02129 0.02130 0.02148 0.02162 0.02166 Eigenvalues --- 0.02201 0.02234 0.02270 0.02302 0.02316 Eigenvalues --- 0.02405 0.02448 0.02450 0.03234 0.04347 Eigenvalues --- 0.04768 0.05225 0.05498 0.07039 0.07546 Eigenvalues --- 0.07998 0.08245 0.09461 0.12757 0.13868 Eigenvalues --- 0.15677 0.15783 0.15985 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16046 0.16073 Eigenvalues --- 0.16525 0.17551 0.19996 0.22018 0.22275 Eigenvalues --- 0.22877 0.23041 0.23520 0.23619 0.23703 Eigenvalues --- 0.23957 0.24151 0.24647 0.24910 0.24953 Eigenvalues --- 0.25002 0.25098 0.25141 0.25543 0.25780 Eigenvalues --- 0.26085 0.26929 0.29557 0.32587 0.33292 Eigenvalues --- 0.34376 0.34595 0.35000 0.35042 0.35249 Eigenvalues --- 0.35367 0.35392 0.35429 0.35557 0.35615 Eigenvalues --- 0.35846 0.35897 0.36234 0.36858 0.38039 Eigenvalues --- 0.38764 0.40410 0.40658 0.41162 0.41875 Eigenvalues --- 0.43176 0.43392 0.44045 0.44703 0.44890 Eigenvalues --- 0.45460 0.45918 0.46084 0.46348 0.47752 Eigenvalues --- 0.48311 0.49316 0.50487 0.50683 0.51291 Eigenvalues --- 0.52347 0.52988 0.54463 0.54905 0.55572 Eigenvalues --- 0.58770 0.63897 1.25649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.51579463D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.66714 0.69507 -0.23909 -0.12093 -0.00218 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017534 RMS(Int)= 0.00000002 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 3.38800 -0.00000 0.00001 -0.00003 -0.00002 3.38798 R2 3.22148 -0.00000 0.00001 -0.00002 -0.00002 3.22146 R3 2.55516 0.00000 -0.00001 0.00002 0.00001 2.55517 R4 2.59839 -0.00001 0.00000 -0.00002 -0.00002 2.59838 R5 1.83080 0.00002 -0.00003 0.00003 0.00001 1.83081 R6 2.68574 -0.00002 0.00005 -0.00007 -0.00002 2.68572 R7 2.57977 -0.00000 0.00000 -0.00000 0.00000 2.57977 R8 2.49896 0.00000 -0.00002 0.00003 0.00001 2.49897 R9 2.57699 -0.00000 -0.00001 0.00001 0.00000 2.57699 R10 2.50153 0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55849 -0.00001 0.00001 -0.00003 -0.00001 2.55848 R12 2.73689 0.00000 -0.00001 0.00002 0.00001 2.73690 R13 2.53852 -0.00000 -0.00000 0.00000 -0.00000 2.53852 R14 2.54769 0.00000 0.00000 0.00000 0.00001 2.54769 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 -0.00001 0.00001 0.00000 2.04322 R17 2.04046 0.00000 -0.00001 0.00002 0.00001 2.04047 R18 2.94429 -0.00000 -0.00001 0.00000 -0.00001 2.94429 R19 2.05505 0.00000 -0.00000 0.00001 0.00000 2.05505 R20 2.06522 0.00000 -0.00001 0.00001 0.00000 2.06522 R21 2.97799 0.00001 -0.00001 0.00001 0.00000 2.97800 R22 2.80324 0.00000 -0.00000 -0.00000 -0.00001 2.80324 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64310 -0.00000 0.00001 -0.00000 0.00000 2.64310 R25 2.62786 -0.00000 0.00000 -0.00001 -0.00000 2.62786 R26 2.04568 0.00000 -0.00001 0.00001 0.00000 2.04569 R27 2.64698 -0.00001 0.00002 -0.00003 -0.00001 2.64697 R28 2.60581 -0.00000 -0.00000 0.00000 -0.00000 2.60581 R29 2.05658 0.00000 -0.00000 0.00001 0.00000 2.05658 R30 2.58315 0.00001 -0.00001 0.00002 0.00001 2.58316 R31 2.61981 0.00001 -0.00001 0.00002 0.00001 2.61982 R32 2.04821 0.00000 -0.00000 0.00001 0.00001 2.04821 R33 2.64673 -0.00000 -0.00000 0.00000 0.00000 2.64674 R34 2.04185 0.00000 -0.00001 0.00002 0.00001 2.04186 R35 2.78979 -0.00001 0.00001 -0.00002 -0.00001 2.78978 R36 2.65547 -0.00000 0.00001 -0.00001 -0.00000 2.65547 R37 2.65636 -0.00000 0.00001 -0.00002 -0.00001 2.65635 R38 2.62416 0.00000 -0.00001 0.00001 0.00001 2.62417 R39 2.04921 0.00000 -0.00001 0.00002 0.00000 2.04921 R40 2.65520 -0.00000 0.00001 -0.00001 -0.00001 2.65519 R41 2.04883 0.00000 -0.00001 0.00001 0.00000 2.04883 R42 2.65579 -0.00000 0.00000 -0.00001 -0.00000 2.65579 R43 2.70810 0.00001 -0.00001 0.00002 0.00001 2.70810 R44 2.62341 0.00000 -0.00001 0.00002 0.00001 2.62342 R45 2.04908 0.00000 -0.00001 0.00001 0.00000 2.04908 R46 2.04718 0.00000 -0.00001 0.00001 0.00000 2.04719 A1 1.54983 0.00000 -0.00001 0.00001 0.00001 1.54984 A2 1.90172 0.00000 0.00002 -0.00001 0.00000 1.90173 A3 1.78873 -0.00000 -0.00003 0.00003 0.00000 1.78873 A4 1.78428 -0.00000 -0.00003 0.00003 0.00000 1.78428 A5 1.91097 0.00001 0.00001 -0.00000 0.00001 1.91098 A6 2.10965 0.00000 -0.00002 0.00003 0.00001 2.10966 A7 2.26224 -0.00001 0.00002 -0.00003 -0.00002 2.26222 A8 1.96591 0.00000 -0.00000 0.00000 0.00000 1.96591 A9 2.01267 0.00000 0.00004 -0.00004 -0.00001 2.01267 A10 2.14953 -0.00000 -0.00001 0.00001 -0.00000 2.14953 A11 2.12096 -0.00000 -0.00002 0.00003 0.00001 2.12097 A12 1.92812 -0.00000 0.00001 -0.00002 -0.00001 1.92811 A13 2.21361 -0.00000 -0.00000 0.00001 0.00001 2.21361 A14 2.14146 0.00000 -0.00001 0.00001 -0.00000 2.14146 A15 1.97208 -0.00000 0.00001 -0.00001 -0.00001 1.97208 A16 1.87476 0.00000 -0.00000 0.00000 -0.00000 1.87476 A17 1.90668 -0.00000 0.00002 -0.00004 -0.00002 1.90666 A18 1.91553 0.00000 0.00000 0.00001 0.00001 1.91554 A19 1.88070 0.00000 -0.00001 0.00002 0.00001 1.88071 A20 1.91388 0.00000 -0.00002 0.00002 0.00000 1.91388 A21 1.83181 -0.00000 0.00002 -0.00002 -0.00000 1.83181 A22 1.94662 -0.00001 0.00007 -0.00011 -0.00003 1.94659 A23 1.95396 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D41 1.98460 -0.00000 0.00006 -0.00007 -0.00002 1.98459 D42 -1.10068 0.00000 0.00008 -0.00010 -0.00002 -1.10070 D43 -2.18760 -0.00001 0.00003 -0.00006 -0.00003 -2.18763 D44 1.01030 -0.00001 0.00005 -0.00009 -0.00003 1.01026 D45 0.12367 0.00000 -0.00009 0.00006 -0.00003 0.12364 D46 -3.01167 0.00000 -0.00004 0.00002 -0.00003 -3.01170 D47 -1.91726 -0.00000 -0.00006 -0.00000 -0.00006 -1.91732 D48 1.23059 -0.00000 -0.00002 -0.00005 -0.00006 1.23052 D49 2.25808 0.00000 -0.00005 0.00001 -0.00004 2.25804 D50 -0.87725 0.00000 -0.00001 -0.00004 -0.00005 -0.87730 D51 -3.10764 0.00000 -0.00001 0.00000 -0.00001 -3.10765 D52 -0.03044 -0.00000 -0.00002 0.00002 0.00001 -0.03044 D53 -0.02057 -0.00000 -0.00004 0.00003 -0.00001 -0.02058 D54 3.05662 -0.00000 -0.00004 0.00005 0.00001 3.05664 D55 0.05691 0.00000 0.00006 -0.00002 0.00003 0.05695 D56 -3.13054 -0.00000 0.00003 -0.00001 0.00003 -3.13051 D57 -3.02943 0.00000 0.00008 -0.00005 0.00003 -3.02940 D58 0.06631 -0.00000 0.00006 -0.00003 0.00002 0.06633 D59 -3.13588 -0.00000 0.00005 -0.00010 -0.00004 -3.13592 D60 -0.05539 0.00000 -0.00001 0.00000 -0.00001 -0.05540 D61 0.06776 -0.00000 0.00005 -0.00012 -0.00006 0.06770 D62 -3.13493 0.00000 -0.00001 -0.00002 -0.00003 -3.13496 D63 -3.11854 0.00000 -0.00002 0.00006 0.00004 -3.11850 D64 0.08805 0.00000 -0.00002 0.00008 0.00006 0.08811 D65 0.08491 -0.00000 0.00005 -0.00004 0.00001 0.08492 D66 -2.99168 -0.00000 0.00005 -0.00003 0.00002 -2.99166 D67 -0.03870 -0.00000 -0.00003 0.00004 0.00001 -0.03869 D68 3.03482 0.00000 -0.00003 0.00003 -0.00001 3.03482 D69 3.05821 -0.00000 -0.00004 0.00002 -0.00003 3.05818 D70 -0.03645 0.00000 -0.00002 -0.00000 -0.00002 -0.03648 D71 0.06661 0.00000 0.00001 0.00005 0.00006 0.06667 D72 -3.12489 0.00000 0.00004 -0.00002 0.00002 -3.12487 D73 -3.08115 0.00000 -0.00004 0.00010 0.00006 -3.08109 D74 0.01054 0.00000 -0.00000 0.00002 0.00002 0.01056 D75 0.00732 0.00000 0.00006 -0.00002 0.00004 0.00736 D76 3.13888 0.00000 0.00003 0.00000 0.00003 3.13891 D77 -3.12622 -0.00000 0.00002 -0.00004 -0.00002 -3.12624 D78 0.00534 -0.00000 -0.00001 -0.00002 -0.00003 0.00531 D79 -3.08195 -0.00000 -0.00003 -0.00010 -0.00013 -3.08207 D80 0.05937 -0.00000 -0.00003 -0.00009 -0.00012 0.05925 D81 0.07017 -0.00000 0.00000 -0.00012 -0.00012 0.07005 D82 -3.07169 -0.00000 -0.00000 -0.00011 -0.00011 -3.07181 D83 -3.13921 -0.00000 -0.00000 0.00000 -0.00000 -3.13921 D84 0.00785 -0.00000 -0.00000 -0.00001 -0.00001 0.00784 D85 0.00266 -0.00000 0.00000 -0.00001 -0.00001 0.00265 D86 -3.13347 -0.00000 -0.00000 -0.00002 -0.00002 -3.13349 D87 3.13944 0.00000 0.00000 -0.00000 0.00000 3.13944 D88 -0.00128 -0.00000 0.00000 -0.00000 0.00000 -0.00128 D89 -0.00243 0.00000 -0.00000 0.00001 0.00001 -0.00241 D90 3.14004 0.00000 0.00000 0.00001 0.00001 3.14005 D91 -0.00100 0.00000 0.00001 0.00001 0.00001 -0.00099 D92 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D93 3.13523 0.00000 0.00001 0.00001 0.00002 3.13525 D94 -0.00442 0.00000 -0.00000 0.00001 0.00001 -0.00441 D95 -0.00092 -0.00000 -0.00001 0.00000 -0.00001 -0.00094 D96 3.14156 -0.00000 -0.00002 -0.00001 -0.00003 3.14153 D97 3.13873 -0.00000 -0.00000 0.00001 0.00000 3.13874 D98 -0.00197 -0.00000 -0.00001 -0.00000 -0.00001 -0.00198 D99 0.00115 0.00000 0.00001 -0.00000 0.00001 0.00116 D100 -3.14099 0.00000 0.00001 -0.00000 0.00000 -3.14099 D101 -3.14133 0.00000 0.00002 0.00001 0.00003 -3.14130 D102 -0.00029 0.00000 0.00001 0.00000 0.00002 -0.00027 D103 0.00054 -0.00000 -0.00001 -0.00000 -0.00001 0.00053 D104 3.14125 -0.00000 -0.00001 -0.00000 -0.00001 3.14124 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000857 0.000006 NO RMS Displacement 0.000175 0.000004 NO Predicted change in Energy=-2.068761D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176005 5.324090 7.730345 2 9 0 -0.343914 7.441221 1.383922 3 9 0 2.915850 10.184044 4.809469 4 8 0 2.685387 5.923315 5.015992 5 1 0 1.734572 5.739348 4.989109 6 7 0 5.236005 6.058481 1.637856 7 7 0 4.966415 8.136027 2.516866 8 7 0 4.761162 7.180612 3.468021 9 7 0 1.864977 7.709459 8.759097 10 7 0 -0.067381 9.173712 15.991042 11 6 0 5.246290 7.410039 1.445919 12 6 0 4.923859 5.953946 2.918629 13 6 0 4.394521 7.545356 4.820841 14 6 0 2.881353 7.327028 5.121131 15 6 0 1.988203 8.114605 4.088935 16 6 0 1.182056 7.417810 3.178616 17 6 0 0.432769 8.131163 2.249383 18 6 0 0.408620 9.531621 2.237379 19 6 0 1.238862 10.190289 3.119605 20 6 0 2.024797 9.510430 4.007661 21 6 0 2.527108 7.837156 6.468269 22 6 0 2.183517 7.112088 7.598838 23 6 0 1.745169 5.482478 9.372106 24 6 0 1.627952 6.826129 9.749623 25 6 0 1.266165 7.309302 11.096871 26 6 0 1.080338 6.425212 12.173195 27 6 0 0.737406 6.900099 13.432256 28 6 0 0.574038 8.280261 13.638840 29 6 0 0.759844 9.173169 12.569592 30 6 0 1.102311 8.688309 11.314653 31 6 0 0.220096 8.774021 14.936765 32 1 0 5.471846 7.870483 0.493992 33 1 0 4.803878 5.041397 3.483215 34 1 0 1.165987 6.336306 3.134292 35 1 0 -0.298493 10.041830 1.586178 36 1 0 2.528032 8.913274 6.597646 37 1 0 1.590965 4.604323 9.982478 38 1 0 1.206935 5.356677 12.038587 39 1 0 0.596803 6.210974 14.257372 40 1 0 0.634336 10.238333 12.729078 41 1 0 1.246556 9.371614 10.486472 42 1 0 4.648279 8.594242 4.955279 43 1 0 4.965525 6.935724 5.525584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149078 0.000000 3 F 5.718219 5.466582 0.000000 4 O 2.825996 4.967156 4.271952 0.000000 5 H 2.807433 4.495981 4.602500 0.968822 0.000000 6 N 6.857211 5.754298 5.697588 4.235059 4.857239 7 N 6.547804 5.474113 3.695297 4.042872 4.722379 8 N 5.319503 5.520252 3.771639 2.878515 3.681195 9 N 2.616306 7.703529 4.777810 4.227792 4.255720 10 N 9.385706 14.712102 11.616712 11.772618 11.665523 11 C 7.298756 5.590635 4.943634 4.638318 5.260947 12 C 5.576740 5.684782 5.049861 3.067674 3.808476 13 C 4.280309 5.854573 3.024775 2.364369 3.219520 14 C 3.364115 4.937826 2.874172 1.421220 1.962973 15 C 4.591526 3.634461 2.379554 2.479366 2.552741 16 C 5.107821 2.355856 3.649353 2.805258 2.529899 17 C 6.399959 1.352138 4.115101 4.195594 3.862844 18 C 7.141403 2.380015 3.650686 5.091584 4.869445 19 C 6.768829 3.615958 2.380750 4.888331 4.853003 20 C 5.604166 4.095903 1.375001 3.784244 3.907496 21 C 2.834009 5.852360 2.900107 2.407685 2.686415 22 C 1.792843 6.717248 4.213527 2.887239 2.982726 23 C 1.704725 8.485990 6.655289 4.478178 4.390531 24 C 2.575649 8.616933 6.110596 4.933610 4.884154 25 C 4.012777 9.846377 7.107533 6.396268 6.323679 26 C 4.706578 10.930196 8.468906 7.352118 7.246346 27 C 6.088116 12.108856 9.480631 8.693804 8.580700 28 C 6.798203 12.317859 9.330930 9.185124 9.089606 29 C 6.343440 11.372648 8.117249 8.445480 8.378839 30 C 5.031705 10.112675 6.916903 7.058644 7.007755 31 C 8.225576 13.629894 10.574373 10.612536 10.509935 32 H 8.349340 5.899094 5.523498 5.657234 6.222140 33 H 5.002374 6.055242 5.636525 2.759563 3.489340 34 H 4.813359 2.562115 4.546793 2.453555 2.029777 35 H 8.132097 2.608858 4.554321 6.134276 5.850183 36 H 3.780102 6.131715 2.227742 3.386184 3.645651 37 H 2.435660 9.258882 7.723252 5.253901 5.122757 38 H 4.416006 10.966874 8.859119 7.198871 7.079546 39 H 6.773664 12.966270 10.508383 9.478820 9.349741 40 H 7.177316 11.725757 8.241873 9.072921 9.019896 41 H 4.984231 9.439938 5.972851 6.624738 6.607005 42 H 4.950456 6.245481 2.355852 3.315189 4.079369 43 H 3.903813 6.752705 3.907118 2.546308 3.486858 6 7 8 9 10 6 N 0.000000 7 N 2.271901 0.000000 8 N 2.198671 1.363687 0.000000 9 N 8.049946 6.983289 6.055003 0.000000 10 N 15.615521 14.421141 13.568837 7.627520 0.000000 11 C 1.365157 1.323750 2.092099 8.062599 15.585449 12 C 1.322400 2.219166 1.353887 6.822731 14.358529 13 C 3.612518 2.446274 1.448305 4.683523 12.138101 14 C 4.391674 3.432806 2.507567 3.796587 11.413160 15 C 4.558909 3.367730 2.991184 4.689323 12.124656 16 C 4.544911 3.908340 3.598613 5.629673 12.992403 17 C 5.266977 4.541533 4.596043 6.678730 13.790223 18 C 5.977104 4.774861 5.097681 6.926330 13.766550 19 C 5.936713 4.298597 4.646089 6.192771 12.977426 20 C 5.276721 3.572754 3.634138 5.083815 12.169305 21 C 5.816760 4.653292 3.797833 2.388016 9.959968 22 C 6.779460 5.883827 4.869559 1.343325 8.930057 23 C 8.505077 8.025713 6.843836 2.312916 7.792359 24 C 8.911122 8.073038 7.028598 1.348182 6.880451 25 C 10.334270 9.380395 8.392313 2.446199 5.404376 26 C 11.331259 10.548610 9.481516 3.731087 4.842258 27 C 12.651228 11.771056 10.749664 4.874924 3.516303 28 C 13.064986 11.958766 11.053814 5.079786 2.596637 29 C 12.216388 10.946606 10.139991 4.228904 3.520032 30 C 10.846373 9.624830 8.788058 2.840892 4.844833 31 C 14.470469 13.311216 12.437537 6.480934 1.163570 32 H 2.155782 2.101903 3.134620 9.019280 16.508785 33 H 2.150940 3.246072 2.139695 6.602320 14.044605 34 H 4.345291 4.250113 3.708033 5.832030 13.223770 35 H 6.819121 5.676049 6.109666 7.846740 14.432850 36 H 6.331072 4.816906 4.217053 2.561383 9.748840 37 H 9.221367 8.921992 7.689315 3.348673 7.728665 38 H 11.175917 10.607622 9.455891 4.089456 5.640526 39 H 13.446101 12.674337 11.605696 5.838214 3.496365 40 H 12.714627 11.290522 10.589974 4.865227 3.502318 41 H 10.256245 8.881365 8.149332 2.475687 5.662674 42 H 4.216729 2.501405 2.055001 4.795690 12.015044 43 H 3.994639 3.239307 2.082138 4.546172 11.826434 11 12 13 14 15 11 C 0.000000 12 C 2.095958 0.000000 13 C 3.483378 2.535980 0.000000 14 C 4.371155 3.302756 1.558049 0.000000 15 C 4.254066 3.828334 2.578778 1.575889 0.000000 16 C 4.418178 4.026360 3.610139 2.582483 1.401455 17 C 4.933109 5.035678 4.759312 3.858645 2.409066 18 C 5.341402 5.800969 5.148488 4.392114 2.816252 19 C 5.156597 5.618380 4.455115 3.860330 2.410306 20 C 4.620842 4.715838 3.184080 2.596295 1.398667 21 C 5.727161 4.678765 2.507268 1.483409 2.455327 22 C 6.879518 5.545731 3.576804 2.583062 3.655491 23 C 8.876811 7.209280 5.655842 4.771170 5.907543 24 C 9.076608 7.634539 5.697726 4.821292 5.816644 25 C 10.439943 9.060870 7.016472 6.190203 7.090911 26 C 11.549869 10.032036 8.142213 7.334067 8.308642 27 C 12.816487 11.355965 9.378022 8.593810 9.504587 28 C 13.086426 11.800662 9.638116 8.876020 9.655465 29 C 12.123238 10.992884 8.712278 7.961696 8.634290 30 C 10.779537 9.621548 7.369842 6.586181 7.302393 31 C 14.461189 13.210367 11.012145 10.272426 11.010743 32 H 1.081226 3.138832 4.470790 5.330705 5.011884 33 H 3.155434 1.079768 2.868210 3.406314 4.211832 34 H 4.544489 3.783426 3.837927 2.805627 2.179387 35 H 6.139269 6.764554 6.222525 5.475169 3.899611 36 H 6.015723 5.294598 2.917535 2.195702 2.687549 37 H 9.700839 7.926388 6.569025 5.719346 6.871225 38 H 11.521167 9.866402 8.188215 7.384927 8.450652 39 H 13.681696 12.139051 10.259208 9.483440 10.438243 40 H 12.513155 11.532602 9.161404 8.450186 8.999737 41 H 10.078554 9.081589 6.733816 5.969906 6.561905 42 H 3.751741 3.345900 1.087487 2.180680 2.838416 43 H 4.116730 2.786007 1.092868 2.158813 3.509725 16 17 18 19 20 16 C 0.000000 17 C 1.390603 0.000000 18 C 2.439740 1.400719 0.000000 19 C 2.773689 2.376357 1.378937 0.000000 20 C 2.403453 2.743807 2.397160 1.366948 0.000000 21 C 3.578664 4.719290 5.025896 4.290730 3.017740 22 C 4.542550 5.720167 6.144074 5.516451 4.321318 23 C 6.513212 7.711751 8.311814 7.843061 6.714153 24 C 6.612643 7.706178 8.077144 7.444871 6.350833 25 C 7.919445 8.924576 9.174131 8.481604 7.461728 26 C 9.049754 10.090176 10.431750 9.806550 8.779892 27 C 10.276326 11.254553 11.504706 10.836400 9.863781 28 C 10.513316 11.391309 11.471119 10.711886 9.817210 29 C 9.562948 10.377835 10.344392 9.516630 8.661437 30 C 8.235024 9.107020 9.142717 8.332670 7.410734 31 C 11.875131 12.705438 12.723360 11.945249 11.101556 32 H 5.080789 5.342439 5.606696 5.494861 5.188203 33 H 4.342547 5.493231 6.405663 6.273168 5.288723 34 H 1.082531 2.131240 3.404129 3.854699 3.402262 35 H 3.407840 2.150636 1.088295 2.176442 3.397594 36 H 3.967093 4.889705 4.887349 3.922945 2.705154 37 H 7.373971 8.577923 9.255418 8.855846 7.743160 38 H 9.096591 10.204196 10.683217 10.144607 9.078454 39 H 11.159651 12.161654 12.471661 11.844705 10.861958 40 H 9.973299 10.691343 10.517896 9.628590 8.861509 41 H 7.564805 8.369624 8.293086 7.412221 6.526861 42 H 4.068811 5.030591 5.122535 4.188220 2.935990 43 H 4.478314 5.719130 6.190021 5.501722 4.192980 21 22 23 24 25 21 C 0.000000 22 C 1.386350 0.000000 23 C 3.819451 2.447908 0.000000 24 C 3.549358 2.239709 1.400592 0.000000 25 C 4.826237 3.621693 2.557645 1.476287 0.000000 26 C 6.052513 4.755370 3.029332 2.516807 1.405212 27 C 7.251084 6.013728 4.417018 3.789502 2.429209 28 C 7.444993 6.358984 5.234899 4.283835 2.807741 29 C 6.491093 5.566263 4.981564 3.770203 2.428841 30 C 5.122689 4.178607 3.803171 2.488640 1.405680 31 C 8.826972 7.775745 6.642705 5.716885 4.240807 32 H 6.660674 7.865565 9.920262 10.076354 11.420321 33 H 4.680865 5.300227 6.650510 7.248424 8.696354 34 H 3.901359 4.644285 6.322563 6.649507 8.022433 35 H 6.056355 7.134133 9.251213 8.982971 10.018391 36 H 1.083868 2.089342 4.481168 3.886036 4.940452 37 H 4.865926 3.510233 1.080503 2.234281 2.943515 38 H 6.238916 4.873042 2.723168 2.752435 2.168659 39 H 8.187836 6.904037 5.071023 4.664921 3.412204 40 H 6.967494 6.204251 5.926329 4.637625 3.412115 41 H 4.487798 3.784413 4.076249 2.677293 2.150837 42 H 2.713242 3.906436 6.133472 5.935851 7.128037 43 H 2.765341 3.474055 5.222868 5.384600 6.698064 26 27 28 29 30 26 C 0.000000 27 C 1.388651 0.000000 28 C 2.417780 1.405068 0.000000 29 C 2.794837 2.431366 1.405383 0.000000 30 C 2.420576 2.795549 2.418145 1.388253 0.000000 31 C 3.727497 2.458199 1.433067 2.460519 3.728987 32 H 12.560969 13.811417 14.033655 13.027665 11.698221 33 H 9.554865 10.907537 11.468152 10.769772 9.398562 34 H 9.039746 10.322287 10.699295 9.860914 8.512008 35 H 11.272357 12.299314 12.211925 11.068425 9.921567 36 H 6.274792 7.346503 7.334659 6.233632 4.932894 37 H 2.894066 4.230853 5.283526 5.315851 4.323472 38 H 1.084395 2.131882 3.392450 3.879106 3.410982 39 H 2.150232 1.084195 2.159872 3.413178 3.879732 40 H 3.879151 3.413047 2.159942 1.084326 2.149925 41 H 3.399109 3.878822 3.403051 2.148407 1.083325 42 H 8.338657 9.488107 9.596992 8.569296 7.281783 43 H 7.716608 8.966254 9.322975 8.503644 7.176997 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889039 4.169576 0.000000 34 H 12.088653 5.278760 3.877214 0.000000 35 H 13.420673 6.261345 7.391703 4.274608 0.000000 36 H 8.653720 6.856241 5.465399 4.526671 5.863250 37 H 6.618959 10.759201 7.263213 7.076583 10.180098 38 H 4.588194 12.561304 9.286107 8.958115 11.552914 39 H 2.678188 14.695259 11.625397 11.138339 13.267863 40 H 2.681359 13.368080 11.396456 10.371519 11.183605 41 H 4.606066 10.952449 8.969444 7.954505 9.058235 42 H 10.921134 4.594037 3.848881 4.532176 6.157671 43 H 10.699007 5.142670 2.790317 4.529246 7.271637 36 37 38 39 40 36 H 0.000000 37 H 5.558978 0.000000 38 H 6.633138 2.222858 0.000000 39 H 8.348861 4.673800 2.454606 0.000000 40 H 6.552582 6.340428 4.963387 4.307750 0.000000 41 H 4.120101 4.806213 4.304688 4.963013 2.480987 42 H 2.700851 7.109103 8.514571 10.422253 8.902063 43 H 3.316835 6.056978 7.683723 9.790563 9.030878 41 42 43 41 H 0.000000 42 H 6.539887 0.000000 43 H 6.661434 1.782295 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): 0.3101769 0.0577591 0.0546098 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 2787.1587999571 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000155 -0.000106 0.000091 Rot= 1.000000 0.000002 -0.000001 -0.000006 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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1979. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2855 90. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1979. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795219 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 0.000000918 0.000004096 -0.000001918 2 9 -0.000001882 0.000000604 -0.000000500 3 9 -0.000005956 -0.000004886 -0.000006158 4 8 0.000014993 0.000012980 -0.000000661 5 1 -0.000014286 -0.000003377 0.000000987 6 7 0.000000391 -0.000000649 -0.000004154 7 7 -0.000000504 0.000006490 0.000004194 8 7 0.000001686 0.000001396 -0.000010821 9 7 -0.000001667 0.000002650 -0.000003698 10 7 -0.000000185 -0.000001863 -0.000004125 11 6 -0.000004258 -0.000006894 0.000008294 12 6 0.000000100 0.000003788 0.000003640 13 6 -0.000003823 0.000005777 -0.000000938 14 6 0.000003980 -0.000024106 0.000011280 15 6 -0.000009756 0.000013981 -0.000007689 16 6 -0.000001493 -0.000004579 0.000000178 17 6 0.000003211 0.000005127 0.000004495 18 6 0.000001873 -0.000002239 0.000002227 19 6 -0.000006779 -0.000002370 -0.000007647 20 6 0.000012056 0.000002118 0.000014102 21 6 0.000003040 0.000003033 -0.000009255 22 6 -0.000002651 -0.000005607 0.000006478 23 6 0.000000709 0.000002046 0.000000650 24 6 0.000000058 -0.000004087 0.000002131 25 6 0.000001759 0.000001484 -0.000001965 26 6 -0.000001061 0.000002487 0.000002583 27 6 0.000001645 0.000001150 -0.000004799 28 6 -0.000000365 -0.000000823 -0.000003814 29 6 0.000000448 -0.000003788 0.000001252 30 6 0.000001399 -0.000000390 0.000000736 31 6 0.000003137 0.000001811 0.000007930 32 1 -0.000000442 0.000000351 -0.000000834 33 1 -0.000000180 -0.000002608 -0.000001656 34 1 0.000000046 -0.000000701 -0.000003180 35 1 -0.000000980 0.000001861 -0.000000136 36 1 0.000001087 0.000001307 0.000001548 37 1 0.000001024 -0.000002356 0.000000694 38 1 0.000000183 -0.000003272 -0.000000897 39 1 0.000000473 -0.000002062 0.000001747 40 1 0.000000209 0.000001698 0.000000633 41 1 0.000000313 0.000000519 -0.000000254 42 1 0.000000044 0.000002834 0.000000363 43 1 0.000001487 -0.000002933 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024106 RMS 0.000005032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014501 RMS 0.000002338 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= -1.78D-08 DEPred=-2.07D-08 R= 8.60D-01 Trust test= 8.60D-01 RLast= 8.12D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00371 0.00903 0.01068 0.01081 Eigenvalues --- 0.01258 0.01456 0.01504 0.01596 0.01727 Eigenvalues --- 0.01733 0.01763 0.01950 0.02009 0.02018 Eigenvalues --- 0.02030 0.02053 0.02084 0.02092 0.02125 Eigenvalues --- 0.02130 0.02140 0.02152 0.02165 0.02167 Eigenvalues --- 0.02205 0.02234 0.02266 0.02302 0.02320 Eigenvalues --- 0.02417 0.02449 0.02450 0.03236 0.04359 Eigenvalues --- 0.05211 0.05481 0.06338 0.06973 0.07541 Eigenvalues --- 0.08000 0.08020 0.09460 0.12748 0.13868 Eigenvalues --- 0.15652 0.15787 0.15984 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16040 0.16112 Eigenvalues --- 0.16620 0.17569 0.19959 0.22003 0.22207 Eigenvalues --- 0.22899 0.23150 0.23497 0.23616 0.23729 Eigenvalues --- 0.23836 0.24031 0.24477 0.24916 0.24964 Eigenvalues --- 0.25003 0.25025 0.25134 0.25617 0.25784 Eigenvalues --- 0.26133 0.27015 0.30673 0.32297 0.33706 Eigenvalues --- 0.34341 0.34665 0.35002 0.35070 0.35217 Eigenvalues --- 0.35364 0.35393 0.35448 0.35548 0.35605 Eigenvalues --- 0.35854 0.35897 0.36275 0.36772 0.38297 Eigenvalues --- 0.38779 0.40134 0.40565 0.41173 0.41884 Eigenvalues --- 0.43157 0.43457 0.44006 0.44699 0.44821 Eigenvalues --- 0.45363 0.45882 0.46078 0.46177 0.48043 Eigenvalues --- 0.48334 0.49544 0.50319 0.50706 0.51016 Eigenvalues --- 0.52339 0.53039 0.54338 0.54711 0.54936 Eigenvalues --- 0.59026 0.64818 1.25674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.98172872D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.30330 -0.15613 -0.14717 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024236 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38798 -0.00000 -0.00001 -0.00001 -0.00002 3.38796 R2 3.22146 0.00000 -0.00001 0.00001 -0.00001 3.22145 R3 2.55517 0.00000 0.00001 0.00000 0.00001 2.55518 R4 2.59838 -0.00001 -0.00000 -0.00002 -0.00003 2.59835 R5 1.83081 0.00001 -0.00000 0.00002 0.00002 1.83083 R6 2.68572 -0.00001 -0.00001 -0.00002 -0.00002 2.68569 R7 2.57977 -0.00000 0.00000 -0.00000 -0.00000 2.57977 R8 2.49897 -0.00000 0.00001 -0.00000 0.00001 2.49898 R9 2.57699 -0.00001 0.00000 -0.00001 -0.00001 2.57699 R10 2.50153 0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55848 -0.00000 -0.00001 0.00000 -0.00001 2.55847 R12 2.73690 -0.00000 0.00001 -0.00000 0.00000 2.73690 R13 2.53852 -0.00000 0.00000 -0.00001 -0.00001 2.53851 R14 2.54769 0.00000 0.00000 0.00000 0.00001 2.54770 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00001 2.04047 R18 2.94429 -0.00000 -0.00000 -0.00000 -0.00001 2.94428 R19 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R20 2.06522 0.00000 0.00000 0.00000 0.00001 2.06523 R21 2.97800 0.00001 -0.00001 0.00005 0.00004 2.97804 R22 2.80324 -0.00000 -0.00001 -0.00002 -0.00002 2.80321 R23 2.64837 0.00000 -0.00000 0.00001 0.00001 2.64837 R24 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64310 R25 2.62786 -0.00000 -0.00000 -0.00000 -0.00000 2.62786 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00001 -0.00001 2.64697 R28 2.60581 -0.00001 0.00000 -0.00002 -0.00001 2.60580 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58316 0.00000 0.00001 0.00001 0.00001 2.58317 R31 2.61982 0.00000 0.00000 0.00000 0.00001 2.61983 R32 2.04821 0.00000 0.00000 0.00000 0.00001 2.04822 R33 2.64674 -0.00000 0.00000 -0.00000 0.00000 2.64674 R34 2.04186 0.00000 0.00000 0.00000 0.00001 2.04186 R35 2.78978 -0.00000 -0.00001 -0.00001 -0.00001 2.78977 R36 2.65547 -0.00000 -0.00000 -0.00000 -0.00000 2.65546 R37 2.65635 0.00000 -0.00001 0.00000 -0.00000 2.65635 R38 2.62417 -0.00000 0.00001 -0.00001 -0.00000 2.62417 R39 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R40 2.65519 -0.00000 -0.00000 0.00000 -0.00000 2.65519 R41 2.04883 0.00000 -0.00000 0.00001 0.00001 2.04884 R42 2.65579 -0.00000 -0.00000 -0.00000 -0.00000 2.65578 R43 2.70810 0.00000 0.00000 0.00001 0.00001 2.70811 R44 2.62342 0.00000 0.00001 -0.00000 0.00000 2.62342 R45 2.04908 0.00000 -0.00000 0.00001 0.00000 2.04908 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90173 0.00000 0.00000 0.00001 0.00001 1.90174 A3 1.78873 -0.00000 0.00001 -0.00002 -0.00001 1.78872 A4 1.78428 -0.00001 0.00001 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0.00002 0.00005 0.06638 D59 -3.13592 0.00000 -0.00003 0.00002 -0.00001 -3.13593 D60 -0.05540 0.00000 -0.00002 0.00003 0.00001 -0.05539 D61 0.06770 0.00000 -0.00005 0.00005 0.00000 0.06770 D62 -3.13496 0.00000 -0.00004 0.00006 0.00002 -3.13494 D63 -3.11850 0.00000 0.00003 0.00002 0.00004 -3.11846 D64 0.08811 -0.00000 0.00004 -0.00001 0.00003 0.08814 D65 0.08492 0.00000 0.00002 0.00001 0.00002 0.08494 D66 -2.99166 -0.00000 0.00003 -0.00002 0.00001 -2.99165 D67 -0.03869 -0.00000 0.00001 -0.00003 -0.00002 -0.03871 D68 3.03482 0.00000 -0.00001 -0.00000 -0.00001 3.03481 D69 3.05818 -0.00000 -0.00002 -0.00005 -0.00006 3.05812 D70 -0.03648 0.00000 -0.00003 0.00002 -0.00001 -0.03649 D71 0.06667 0.00000 0.00001 0.00004 0.00006 0.06672 D72 -3.12487 0.00000 0.00001 0.00006 0.00007 -3.12480 D73 -3.08109 0.00000 -0.00000 0.00002 0.00001 -3.08107 D74 0.01056 0.00000 -0.00000 0.00003 0.00003 0.01059 D75 0.00736 -0.00000 0.00000 -0.00001 -0.00001 0.00735 D76 3.13891 -0.00000 0.00001 -0.00001 -0.00001 3.13890 D77 -3.12624 -0.00000 -0.00002 -0.00002 -0.00004 -3.12628 D78 0.00531 -0.00000 -0.00001 -0.00002 -0.00003 0.00528 D79 -3.08207 -0.00000 -0.00008 -0.00015 -0.00023 -3.08230 D80 0.05925 -0.00000 -0.00008 -0.00014 -0.00021 0.05904 D81 0.07005 -0.00000 -0.00009 -0.00015 -0.00024 0.06982 D82 -3.07181 -0.00000 -0.00009 -0.00014 -0.00022 -3.07203 D83 -3.13921 0.00000 -0.00000 0.00000 0.00000 -3.13921 D84 0.00784 -0.00000 -0.00001 -0.00001 -0.00002 0.00782 D85 0.00265 -0.00000 -0.00000 -0.00001 -0.00001 0.00263 D86 -3.13349 -0.00000 -0.00001 -0.00002 -0.00004 -3.13352 D87 3.13944 -0.00000 0.00000 -0.00000 0.00000 3.13944 D88 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D89 -0.00241 0.00000 0.00000 0.00001 0.00001 -0.00240 D90 3.14005 0.00000 0.00000 0.00001 0.00001 3.14006 D91 -0.00099 0.00000 0.00000 0.00000 0.00001 -0.00099 D92 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D93 3.13525 0.00000 0.00001 0.00002 0.00003 3.13528 D94 -0.00441 0.00000 0.00001 0.00001 0.00002 -0.00439 D95 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00093 D96 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D97 3.13874 0.00000 0.00000 0.00001 0.00001 3.13875 D98 -0.00198 0.00000 0.00000 0.00001 0.00001 -0.00197 D99 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00001 -3.14099 D101 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D103 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001283 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-3.677715D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176047 5.324034 7.730396 2 9 0 -0.343915 7.441102 1.384063 3 9 0 2.915927 10.183929 4.809504 4 8 0 2.685604 5.923215 5.016045 5 1 0 1.734788 5.739190 4.989179 6 7 0 5.235881 6.058700 1.637656 7 7 0 4.966233 8.136203 2.516783 8 7 0 4.761175 7.180728 3.467914 9 7 0 1.865082 7.709420 8.759116 10 7 0 -0.067556 9.173855 15.990937 11 6 0 5.246008 7.410267 1.445774 12 6 0 4.923917 5.954097 2.918470 13 6 0 4.394627 7.545372 4.820789 14 6 0 2.881501 7.326925 5.121179 15 6 0 1.988246 8.114494 4.089035 16 6 0 1.182107 7.417687 3.178714 17 6 0 0.432754 8.131045 2.249540 18 6 0 0.408538 9.531499 2.237588 19 6 0 1.238800 10.190172 3.119782 20 6 0 2.024810 9.510321 4.007788 21 6 0 2.527303 7.837061 6.468313 22 6 0 2.183644 7.112018 7.598882 23 6 0 1.745154 5.482447 9.372135 24 6 0 1.627973 6.826106 9.749639 25 6 0 1.266148 7.309316 11.096858 26 6 0 1.079967 6.425223 12.173117 27 6 0 0.737005 6.900141 13.432157 28 6 0 0.573957 8.280334 13.638784 29 6 0 0.760107 9.173242 12.569599 30 6 0 1.102603 8.688352 11.314677 31 6 0 0.219984 8.774127 14.936693 32 1 0 5.471405 7.870759 0.493831 33 1 0 4.804082 5.041513 3.483037 34 1 0 1.166090 6.336184 3.134321 35 1 0 -0.298632 10.041702 1.586440 36 1 0 2.528281 8.913181 6.597699 37 1 0 1.590917 4.604292 9.982504 38 1 0 1.206289 5.356657 12.038469 39 1 0 0.596124 6.211012 14.257226 40 1 0 0.634841 10.238432 12.729118 41 1 0 1.247109 9.371660 10.486543 42 1 0 4.648337 8.594268 4.955275 43 1 0 4.965738 6.935716 5.525430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148994 0.000000 3 F 5.718182 5.466563 0.000000 4 O 2.826016 4.967218 4.271931 0.000000 5 H 2.807372 4.496039 4.602507 0.968833 0.000000 6 N 6.857390 5.754082 5.697396 4.235066 4.857205 7 N 6.547916 5.473929 3.695066 4.042883 4.722357 8 N 5.319676 5.520160 3.771475 2.878549 3.681208 9 N 2.616300 7.703445 4.777751 4.227808 4.255726 10 N 9.385703 14.711886 11.616620 11.772630 11.665507 11 C 7.298870 5.590349 4.943395 4.638300 5.260882 12 C 5.576952 5.684685 5.049704 3.067705 3.808485 13 C 4.280450 5.854548 3.024676 2.364377 3.219533 14 C 3.364112 4.937851 2.874161 1.421207 1.962976 15 C 4.591454 3.634461 2.379543 2.479387 2.552757 16 C 5.107750 2.355857 3.649343 2.805305 2.529939 17 C 6.399856 1.352141 4.115081 4.195640 3.862885 18 C 7.141273 2.380010 3.650673 5.091617 4.869476 19 C 6.768714 3.615949 2.380746 4.888351 4.853029 20 C 5.604076 4.095907 1.374986 3.784251 3.907514 21 C 2.833997 5.852373 2.900080 2.407685 2.686444 22 C 1.792829 6.717204 4.213491 2.887259 2.982730 23 C 1.704720 8.485861 6.655242 4.478197 4.390482 24 C 2.575645 8.616811 6.110544 4.933631 4.884136 25 C 4.012770 9.846220 7.107460 6.396281 6.323659 26 C 4.706568 10.929919 8.468850 7.352126 7.246268 27 C 6.088106 12.108575 9.480565 8.693812 8.580633 28 C 6.798194 12.317669 9.330846 9.185134 9.089588 29 C 6.343435 11.372571 8.117150 8.445495 8.378871 30 C 5.031698 10.112622 6.916803 7.058657 7.007791 31 C 8.225572 13.629699 10.574290 10.612551 10.509925 32 H 8.349435 5.898734 5.523247 5.657211 6.222061 33 H 5.002644 6.055212 5.636408 2.759613 3.489382 34 H 4.813353 2.562101 4.546791 2.453640 2.029856 35 H 8.131950 2.608855 4.554312 6.134312 5.850216 36 H 3.780085 6.131764 2.227715 3.386189 3.645708 37 H 2.435652 9.258739 7.723208 5.253915 5.122694 38 H 4.415992 10.966512 8.859083 7.198875 7.079416 39 H 6.773655 12.965921 10.508330 9.478828 9.349646 40 H 7.177315 11.725753 8.241760 9.072939 9.019963 41 H 4.984230 9.439997 5.972730 6.624756 6.607093 42 H 4.950550 6.245472 2.355741 3.315198 4.079385 43 H 3.904071 6.752684 3.907066 2.546300 3.486872 6 7 8 9 10 6 N 0.000000 7 N 2.271914 0.000000 8 N 2.198667 1.363684 0.000000 9 N 8.049990 6.983266 6.055054 0.000000 10 N 15.615611 14.421117 13.568910 7.627510 0.000000 11 C 1.365157 1.323751 2.092080 8.062575 15.585441 12 C 1.322403 2.219174 1.353882 6.822812 14.358657 13 C 3.612511 2.446275 1.448307 4.683580 12.138173 14 C 4.391632 3.432772 2.507555 3.796577 11.413139 15 C 4.558802 3.367619 2.991128 4.689233 12.124514 16 C 4.544754 3.908201 3.598544 5.629604 12.992261 17 C 5.266787 4.541352 4.595951 6.678616 13.789988 18 C 5.976912 4.774660 5.097575 6.926169 13.766234 19 C 5.936532 4.298389 4.645974 6.192612 12.977138 20 C 5.276570 3.572572 3.634028 5.083686 12.169103 21 C 5.816718 4.653220 3.797808 2.388013 9.959954 22 C 6.779517 5.883834 4.869629 1.343321 8.930043 23 C 8.505258 8.025811 6.844003 2.312917 7.792365 24 C 8.911239 8.073076 7.028712 1.348185 6.880446 25 C 10.334375 9.380408 8.392409 2.446190 5.404377 26 C 11.331456 10.548712 9.481700 3.731082 4.842265 27 C 12.651409 11.771135 10.749828 4.874916 3.516312 28 C 13.065078 11.958753 11.053892 5.079775 2.596641 29 C 12.216395 10.946509 10.139986 4.228892 3.520026 30 C 10.846372 9.624731 8.788047 2.840876 4.844832 31 C 14.470561 13.311198 12.437613 6.480927 1.163569 32 H 2.155775 2.101902 3.134603 9.019231 16.508738 33 H 2.150942 3.246083 2.139699 6.602458 14.044810 34 H 4.345135 4.250001 3.707988 5.832039 13.223723 35 H 6.818927 5.675850 6.109563 7.846558 14.432467 36 H 6.330970 4.816761 4.216961 2.561366 9.748807 37 H 9.221581 8.922117 7.689503 3.348682 7.728694 38 H 11.176197 10.607807 9.456155 4.089457 5.640540 39 H 13.446341 12.674471 11.605914 5.838210 3.496378 40 H 12.714569 11.290355 10.589905 4.865215 3.502307 41 H 10.256159 8.881178 8.149233 2.475669 5.662670 42 H 4.216741 2.501425 2.055011 4.795692 12.015050 43 H 3.994611 3.239310 2.082126 4.546362 11.826672 11 12 13 14 15 11 C 0.000000 12 C 2.095950 0.000000 13 C 3.483365 2.535966 0.000000 14 C 4.371091 3.302733 1.558045 0.000000 15 C 4.253913 3.828276 2.578766 1.575909 0.000000 16 C 4.417967 4.026285 3.610125 2.582508 1.401458 17 C 4.932847 5.035585 4.759283 3.858663 2.409060 18 C 5.341133 5.800866 5.148449 4.392128 2.816245 19 C 5.156344 5.618269 4.455068 3.860342 2.410303 20 C 4.620634 4.715736 3.184027 2.596300 1.398667 21 C 5.727076 4.678749 2.507252 1.483396 2.455304 22 C 6.879518 5.545821 3.576876 2.583061 3.655430 23 C 8.876918 7.209492 5.655981 4.771165 5.907446 24 C 9.076651 7.634692 5.697832 4.821286 5.816544 25 C 10.439966 9.061010 7.016562 6.190187 7.090791 26 C 11.549982 10.032268 8.142385 7.334059 8.308489 27 C 12.816579 11.356180 9.378176 8.593798 9.504430 28 C 13.086427 11.800790 9.638191 8.875998 9.655331 29 C 12.123154 10.992929 8.712276 7.961668 8.634190 30 C 10.779450 9.621583 7.369830 6.586150 7.302299 31 C 14.461187 13.210497 11.012220 10.272409 11.010611 32 H 1.081227 3.138824 4.470782 5.330638 5.011715 33 H 3.155430 1.079771 2.868196 3.406308 4.211815 34 H 4.544290 3.783364 3.837937 2.805674 2.179405 35 H 6.138996 6.764454 6.222488 5.475184 3.899605 36 H 6.015573 5.294523 2.917457 2.195697 2.687552 37 H 9.700977 7.926628 6.569174 5.719338 6.871126 38 H 11.521364 9.866715 8.188460 7.384930 8.450481 39 H 13.681847 12.139323 10.259409 9.483436 10.438072 40 H 12.513002 11.532585 9.161344 8.450154 8.999659 41 H 10.078380 9.081540 6.733718 5.969867 6.561849 42 H 3.751754 3.345896 1.087491 2.180686 2.838421 43 H 4.116715 2.785958 1.092871 2.158821 3.509730 16 17 18 19 20 16 C 0.000000 17 C 1.390602 0.000000 18 C 2.439739 1.400714 0.000000 19 C 2.773690 2.376349 1.378931 0.000000 20 C 2.403461 2.743807 2.397163 1.366954 0.000000 21 C 3.578671 4.719280 5.025865 4.290691 3.017694 22 C 4.542510 5.720096 6.143970 5.516349 4.321231 23 C 6.513114 7.711604 8.311626 7.842895 6.714030 24 C 6.612551 7.706030 8.076948 7.444690 6.350696 25 C 7.919331 8.924394 9.173890 8.481381 7.461561 26 C 9.049569 10.089900 10.431419 9.806271 8.779701 27 C 10.276140 11.254271 11.504360 10.836106 9.863579 28 C 10.513186 11.391098 11.470835 10.711625 9.817022 29 C 9.562885 10.377714 10.344196 9.516425 8.661275 30 C 8.234974 9.106920 9.142547 8.332486 7.410581 31 C 11.875002 12.705222 12.723067 11.944980 11.101366 32 H 5.080546 5.342122 5.606368 5.494564 5.187974 33 H 4.342525 5.493199 6.405617 6.273108 5.288664 34 H 1.082533 2.131231 3.404123 3.854701 3.402277 35 H 3.407840 2.150636 1.088297 2.176437 3.397598 36 H 3.967134 4.889730 4.887351 3.922930 2.705124 37 H 7.373865 8.577766 9.255221 8.855677 7.743036 38 H 9.096355 10.203857 10.682835 10.144304 9.078255 39 H 11.159429 12.161321 12.471268 11.844383 10.861747 40 H 9.973280 10.691280 10.517755 9.628418 8.861363 41 H 7.564826 8.369619 8.293010 7.412098 6.526738 42 H 4.068815 5.030578 5.122510 4.188184 2.935946 43 H 4.478307 5.719109 6.189997 5.501699 4.192956 21 22 23 24 25 21 C 0.000000 22 C 1.386354 0.000000 23 C 3.819444 2.447897 0.000000 24 C 3.549356 2.239704 1.400593 0.000000 25 C 4.826226 3.621679 2.557649 1.476281 0.000000 26 C 6.052508 4.755356 3.029324 2.516796 1.405211 27 C 7.251077 6.013713 4.417012 3.789491 2.429205 28 C 7.444979 6.358967 5.234899 4.283827 2.807738 29 C 6.491075 5.566249 4.981572 3.770201 2.428840 30 C 5.122666 4.178589 3.803179 2.488637 1.405678 31 C 8.826963 7.775734 6.642711 5.716882 4.240810 32 H 6.660578 7.865546 9.920346 10.076371 11.420314 33 H 4.680885 5.300365 6.650785 7.248638 8.696561 34 H 3.901415 4.644313 6.322540 6.649496 8.022406 35 H 6.056322 7.134017 9.250996 8.982744 10.018109 36 H 1.083871 2.089338 4.481152 3.886022 4.940424 37 H 4.865918 3.510224 1.080507 2.234291 2.943538 38 H 6.238920 4.873032 2.723147 2.752424 2.168661 39 H 8.187836 6.904026 5.071014 4.664910 3.412203 40 H 6.967473 6.204239 5.926342 4.637626 3.412117 41 H 4.487768 3.784398 4.076265 2.677299 2.150839 42 H 2.713195 3.906461 6.133560 5.935902 7.128067 43 H 2.765396 3.474239 5.223150 5.384853 6.698310 26 27 28 29 30 26 C 0.000000 27 C 1.388651 0.000000 28 C 2.417780 1.405066 0.000000 29 C 2.794837 2.431364 1.405381 0.000000 30 C 2.420575 2.795547 2.418144 1.388255 0.000000 31 C 3.727502 2.458203 1.433072 2.460520 3.728991 32 H 12.561052 13.811478 14.033622 13.027546 11.698102 33 H 9.555165 10.907823 11.468353 10.769890 9.398668 34 H 9.039645 10.322189 10.699256 9.860943 8.512047 35 H 11.271964 12.298900 12.211586 11.068194 9.921371 36 H 6.274777 7.346483 7.334627 6.233591 4.932847 37 H 2.894071 4.230862 5.283547 5.315883 4.323504 38 H 1.084399 2.131886 3.392453 3.879111 3.410985 39 H 2.150232 1.084198 2.159873 3.413178 3.879733 40 H 3.879154 3.413047 2.159942 1.084328 2.149929 41 H 3.399111 3.878821 3.403050 2.148409 1.083327 42 H 8.338781 9.488209 9.597003 8.569217 7.281694 43 H 7.716966 8.966593 9.323210 8.503774 7.177111 31 32 33 34 35 31 C 0.000000 32 H 15.394472 0.000000 33 H 12.889244 4.169569 0.000000 34 H 12.088617 5.278526 3.877211 0.000000 35 H 13.420319 6.261000 7.391662 4.274601 0.000000 36 H 8.653692 6.856079 5.465364 4.526750 5.863252 37 H 6.618986 10.759318 7.263516 7.076549 10.179868 38 H 4.588203 12.561472 9.286487 8.957954 11.552460 39 H 2.678192 14.695379 11.625738 11.138202 13.267388 40 H 2.681358 13.367890 11.396515 10.371591 11.183441 41 H 4.606068 10.952245 8.969466 7.954612 9.058151 42 H 10.921143 4.594060 3.848871 4.532202 6.157647 43 H 10.699244 5.142664 2.790252 4.529256 7.271615 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633136 2.222832 0.000000 39 H 8.348850 4.673800 2.454610 0.000000 40 H 6.552534 6.340466 4.963394 4.307752 0.000000 41 H 4.120038 4.806252 4.304694 4.963016 2.480990 42 H 2.700722 7.109203 8.514779 10.422410 8.901914 43 H 3.316824 6.057266 7.684176 9.790964 9.030932 41 42 43 41 H 0.000000 42 H 6.539695 0.000000 43 H 6.661431 1.782306 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): 0.3101857 0.0577593 0.0546106 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 2787.1701888426 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000239 -0.000146 0.000093 Rot= 1.000000 0.000003 -0.000000 -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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3395 2724. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1825 1258. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795220 A.U. after 7 cycles NFock= 7 Conv=0.35D-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 0.000002488 0.000001207 -0.000003184 2 9 -0.000001425 0.000000877 0.000001092 3 9 -0.000002940 0.000001034 -0.000000229 4 8 0.000003287 0.000007676 -0.000002790 5 1 -0.000004194 -0.000000804 0.000000384 6 7 -0.000001550 0.000002700 -0.000001053 7 7 -0.000004806 -0.000000787 0.000000726 8 7 0.000002471 0.000002420 0.000000834 9 7 -0.000000984 0.000000046 -0.000001826 10 7 0.000000473 -0.000001080 -0.000000771 11 6 0.000003303 -0.000003740 -0.000001136 12 6 -0.000001907 0.000000813 0.000000035 13 6 0.000001876 0.000002700 -0.000001963 14 6 0.000005043 -0.000013089 0.000006899 15 6 -0.000005786 0.000009745 -0.000007628 16 6 -0.000002472 -0.000004295 0.000003038 17 6 0.000002038 -0.000000297 0.000000335 18 6 -0.000000031 0.000002084 -0.000000101 19 6 -0.000002426 -0.000002383 -0.000000994 20 6 0.000003944 -0.000000287 0.000002919 21 6 -0.000000912 0.000004169 -0.000001991 22 6 -0.000001794 -0.000001791 0.000000995 23 6 -0.000001058 0.000000412 0.000005200 24 6 0.000000732 -0.000003435 -0.000001513 25 6 0.000000860 -0.000000731 -0.000000494 26 6 -0.000001030 0.000000510 0.000003596 27 6 0.000001602 -0.000002230 -0.000002691 28 6 -0.000000355 0.000000772 0.000000668 29 6 0.000000835 -0.000002231 -0.000000942 30 6 0.000001133 0.000002639 0.000001926 31 6 0.000002035 -0.000000051 0.000001104 32 1 -0.000000761 0.000000445 -0.000000141 33 1 0.000000268 -0.000000155 -0.000001884 34 1 0.000000663 0.000000129 -0.000000141 35 1 -0.000000326 0.000000829 0.000000653 36 1 0.000000880 -0.000000978 0.000000254 37 1 0.000001069 0.000000369 -0.000000216 38 1 -0.000000066 -0.000000203 -0.000000078 39 1 0.000000702 -0.000000710 0.000000399 40 1 0.000000507 0.000000079 0.000000287 41 1 0.000000194 -0.000000642 0.000000610 42 1 -0.000000848 -0.000001083 -0.000000070 43 1 -0.000000734 -0.000000658 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013089 RMS 0.000002611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007061 RMS 0.000001267 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= -4.49D-09 DEPred=-3.68D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.81D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00281 0.00872 0.00927 0.01080 Eigenvalues --- 0.01249 0.01458 0.01497 0.01593 0.01730 Eigenvalues --- 0.01733 0.01763 0.01948 0.02011 0.02018 Eigenvalues --- 0.02043 0.02084 0.02090 0.02124 0.02129 Eigenvalues --- 0.02131 0.02147 0.02157 0.02163 0.02167 Eigenvalues --- 0.02204 0.02235 0.02272 0.02307 0.02375 Eigenvalues --- 0.02425 0.02450 0.02473 0.03491 0.04350 Eigenvalues --- 0.05272 0.05495 0.06316 0.06741 0.07785 Eigenvalues --- 0.07954 0.08021 0.09523 0.12798 0.13514 Eigenvalues --- 0.15642 0.15916 0.15950 0.15991 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16025 0.16088 Eigenvalues --- 0.16579 0.17599 0.20381 0.21251 0.22050 Eigenvalues --- 0.22522 0.22967 0.23429 0.23584 0.23771 Eigenvalues --- 0.23932 0.24047 0.24434 0.24924 0.24964 Eigenvalues --- 0.25006 0.25037 0.25261 0.25780 0.25859 Eigenvalues --- 0.26199 0.27259 0.31071 0.33222 0.33752 Eigenvalues --- 0.34379 0.34736 0.34997 0.35076 0.35327 Eigenvalues --- 0.35376 0.35394 0.35476 0.35568 0.35679 Eigenvalues --- 0.35898 0.35958 0.36324 0.38194 0.38666 Eigenvalues --- 0.38755 0.39875 0.40812 0.41227 0.41887 Eigenvalues --- 0.42822 0.43459 0.44049 0.44780 0.45098 Eigenvalues --- 0.45493 0.45892 0.46078 0.46294 0.47991 Eigenvalues --- 0.48690 0.49718 0.50653 0.50833 0.52064 Eigenvalues --- 0.52759 0.53059 0.53530 0.54876 0.54930 Eigenvalues --- 0.59246 0.64800 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.58095984D-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: 2.02973 -1.02973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033206 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 3.38796 -0.00000 -0.00003 0.00000 -0.00002 3.38793 R2 3.22145 0.00000 -0.00001 0.00001 0.00000 3.22146 R3 2.55518 -0.00000 0.00001 -0.00000 0.00000 2.55518 R4 2.59835 -0.00000 -0.00003 -0.00000 -0.00003 2.59831 R5 1.83083 0.00000 0.00002 -0.00000 0.00002 1.83085 R6 2.68569 -0.00001 -0.00003 -0.00001 -0.00003 2.68566 R7 2.57977 -0.00000 -0.00000 -0.00001 -0.00001 2.57977 R8 2.49898 -0.00000 0.00001 0.00000 0.00001 2.49899 R9 2.57699 -0.00000 -0.00001 0.00000 -0.00001 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 -0.00001 0.00000 -0.00001 2.55846 R12 2.73690 0.00000 0.00000 0.00000 0.00001 2.73691 R13 2.53851 -0.00000 -0.00001 -0.00000 -0.00001 2.53850 R14 2.54770 0.00000 0.00001 0.00001 0.00001 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19882 R16 2.04322 -0.00000 0.00000 -0.00000 0.00000 2.04323 R17 2.04047 -0.00000 0.00001 -0.00000 0.00000 2.04047 R18 2.94428 0.00000 -0.00001 0.00001 -0.00000 2.94428 R19 2.05506 -0.00000 0.00001 -0.00001 0.00000 2.05506 R20 2.06523 0.00000 0.00001 -0.00000 0.00000 2.06523 R21 2.97804 0.00001 0.00004 0.00002 0.00006 2.97809 R22 2.80321 0.00000 -0.00002 0.00000 -0.00002 2.80319 R23 2.64837 -0.00000 0.00001 -0.00000 0.00000 2.64838 R24 2.64310 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62786 -0.00000 -0.00000 0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64697 0.00000 -0.00001 0.00001 -0.00000 2.64696 R28 2.60580 -0.00000 -0.00001 -0.00000 -0.00001 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 0.00000 2.05659 R30 2.58317 0.00000 0.00001 -0.00000 0.00001 2.58318 R31 2.61983 0.00000 0.00001 0.00001 0.00001 2.61984 R32 2.04822 -0.00000 0.00001 -0.00000 0.00000 2.04822 R33 2.64674 -0.00000 0.00000 -0.00001 -0.00000 2.64673 R34 2.04186 -0.00000 0.00001 -0.00000 0.00000 2.04187 R35 2.78977 0.00000 -0.00001 0.00001 -0.00000 2.78977 R36 2.65546 0.00000 -0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 -0.00000 0.00000 -0.00000 2.65635 R38 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R39 2.04922 -0.00000 0.00001 -0.00000 0.00000 2.04922 R40 2.65519 0.00000 -0.00000 0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00001 -0.00000 0.00000 2.04884 R42 2.65578 -0.00000 -0.00000 0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00001 -0.00000 0.00001 2.70812 R44 2.62342 -0.00000 0.00000 -0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 -0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00001 -0.00000 0.00001 1.90175 A3 1.78872 0.00000 -0.00001 0.00001 -0.00001 1.78871 A4 1.78426 0.00000 -0.00002 0.00002 -0.00000 1.78426 A5 1.91099 -0.00000 0.00002 -0.00002 0.00000 1.91100 A6 2.10966 0.00000 0.00000 0.00001 0.00001 2.10968 A7 2.26220 0.00000 -0.00002 0.00000 -0.00002 2.26218 A8 1.96590 0.00000 -0.00001 0.00001 -0.00000 1.96590 A9 2.01268 -0.00000 0.00002 -0.00001 0.00000 2.01269 A10 2.14952 0.00000 -0.00001 0.00001 -0.00001 2.14951 A11 2.12096 -0.00000 -0.00000 0.00001 0.00000 2.12096 A12 1.92811 0.00000 -0.00000 0.00001 0.00000 1.92811 A13 2.21361 -0.00000 -0.00001 -0.00001 -0.00001 2.21360 A14 2.14147 0.00000 0.00001 0.00000 0.00001 2.14148 A15 1.97206 0.00000 -0.00001 0.00001 -0.00000 1.97206 A16 1.87477 0.00000 0.00001 0.00000 0.00001 1.87478 A17 1.90664 -0.00000 -0.00002 0.00000 -0.00002 1.90662 A18 1.91554 -0.00000 0.00001 -0.00000 0.00001 1.91555 A19 1.88072 -0.00000 0.00001 -0.00001 -0.00000 1.88072 A20 1.91389 0.00000 0.00001 -0.00000 0.00000 1.91389 A21 1.83183 -0.00000 0.00002 -0.00000 0.00002 1.83186 A22 1.94660 -0.00000 0.00002 -0.00003 -0.00001 1.94660 A23 1.95404 0.00000 0.00003 0.00000 0.00003 1.95407 A24 1.93278 0.00000 -0.00003 0.00002 -0.00001 1.93277 A25 1.93774 0.00000 -0.00000 0.00002 0.00002 1.93776 A26 1.86250 -0.00000 -0.00003 -0.00001 -0.00005 1.86245 A27 2.09785 -0.00001 0.00001 -0.00002 -0.00002 2.09783 A28 2.11995 0.00000 -0.00002 0.00002 -0.00000 2.11995 A29 2.06405 0.00000 0.00001 0.00001 0.00002 2.06407 A30 2.08166 -0.00000 -0.00001 -0.00000 -0.00001 2.08164 A31 2.13161 0.00000 0.00002 -0.00001 0.00002 2.13163 A32 2.06818 0.00000 -0.00001 0.00001 -0.00001 2.06817 A33 2.06628 0.00000 -0.00000 0.00000 -0.00000 2.06628 A34 2.08837 -0.00000 -0.00001 0.00000 -0.00000 2.08837 A35 2.12693 0.00000 0.00001 -0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A38 2.15327 -0.00000 -0.00000 -0.00000 -0.00001 2.15327 A39 2.12264 0.00000 0.00000 0.00001 0.00001 2.12265 A40 2.06233 0.00000 0.00001 0.00001 0.00002 2.06235 A41 2.10341 -0.00000 0.00001 0.00000 0.00001 2.10341 A42 2.11653 -0.00000 -0.00001 -0.00001 -0.00002 2.11650 A43 2.23944 -0.00000 0.00001 0.00000 0.00001 2.23945 A44 2.03715 0.00000 0.00001 -0.00000 0.00000 2.03715 A45 2.00658 0.00000 -0.00002 0.00000 -0.00001 2.00656 A46 1.95968 -0.00000 0.00001 -0.00001 0.00000 1.95968 A47 2.19253 0.00000 -0.00001 0.00000 -0.00000 2.19253 A48 2.13005 -0.00000 -0.00000 0.00000 -0.00000 2.13005 A49 1.94967 -0.00000 -0.00000 -0.00000 -0.00000 1.94966 A50 2.09969 0.00000 -0.00001 0.00000 -0.00001 2.09968 A51 2.23380 0.00000 0.00001 0.00000 0.00001 2.23382 A52 1.99963 0.00000 -0.00000 -0.00000 -0.00000 1.99963 A53 2.09339 -0.00000 -0.00001 0.00000 -0.00001 2.09338 A54 2.19012 0.00000 0.00001 0.00000 0.00001 2.19013 A55 2.12409 0.00000 -0.00001 0.00001 -0.00000 2.12408 A56 2.08408 0.00000 0.00001 -0.00000 0.00000 2.08408 A57 2.07502 -0.00000 0.00000 -0.00000 -0.00000 2.07502 A58 2.10828 0.00000 -0.00000 0.00000 0.00000 2.10828 A59 2.10532 -0.00000 0.00000 -0.00000 0.00000 2.10532 A60 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 A61 2.09202 0.00000 0.00000 -0.00000 0.00000 2.09202 A62 2.09981 0.00000 -0.00000 0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 0.00000 2.09077 A65 2.09477 0.00000 0.00000 -0.00000 0.00000 2.09477 A66 2.09765 0.00000 -0.00000 0.00000 -0.00000 2.09765 A67 2.09263 0.00000 -0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 0.00000 2.09084 A69 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A71 2.07695 0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.09858 0.00000 -0.00000 0.00000 -0.00000 2.09857 A73 3.14050 -0.00000 0.00001 -0.00001 0.00001 3.14050 A74 3.14146 -0.00000 -0.00004 0.00007 0.00003 3.14148 D1 -0.00528 0.00000 -0.00000 0.00005 0.00004 -0.00524 D2 3.09057 0.00000 0.00001 0.00002 0.00003 3.09061 D3 -0.00107 -0.00000 0.00001 -0.00004 -0.00003 -0.00111 D4 3.13325 0.00000 0.00003 0.00001 0.00004 3.13328 D5 -2.91594 0.00000 0.00005 0.00003 0.00009 -2.91586 D6 -0.82218 0.00000 0.00004 0.00004 0.00008 -0.82210 D7 1.26348 -0.00000 0.00003 0.00001 0.00003 1.26352 D8 0.00274 -0.00000 0.00002 -0.00006 -0.00004 0.00270 D9 3.13728 0.00000 -0.00001 0.00002 0.00001 3.13729 D10 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13478 0.00000 -0.00002 0.00004 0.00002 3.13479 D12 -0.00301 -0.00000 0.00004 -0.00009 -0.00006 -0.00307 D13 -3.11961 -0.00000 0.00006 -0.00006 -0.00001 -3.11962 D14 0.00015 0.00000 -0.00004 0.00010 0.00006 0.00021 D15 -3.13451 0.00000 -0.00000 0.00001 0.00001 -3.13450 D16 0.00502 0.00000 -0.00002 0.00006 0.00004 0.00506 D17 -3.13441 0.00000 -0.00000 0.00002 0.00002 -3.13439 D18 3.11877 0.00000 -0.00005 0.00003 -0.00002 3.11875 D19 -0.02066 -0.00000 -0.00003 -0.00001 -0.00003 -0.02069 D20 1.79843 -0.00000 -0.00005 -0.00003 -0.00007 1.79836 D21 -0.31671 -0.00000 -0.00006 -0.00004 -0.00009 -0.31680 D22 -2.39149 -0.00000 -0.00006 -0.00004 -0.00009 -2.39158 D23 -1.31258 0.00000 -0.00002 0.00001 -0.00001 -1.31259 D24 2.85547 0.00000 -0.00003 -0.00000 -0.00003 2.85544 D25 0.78068 -0.00000 -0.00003 -0.00000 -0.00003 0.78065 D26 0.01044 -0.00000 -0.00000 -0.00004 -0.00004 0.01040 D27 -3.08730 -0.00000 -0.00002 -0.00002 -0.00003 -3.08733 D28 -0.01155 0.00000 0.00001 0.00001 0.00001 -0.01154 D29 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13947 D30 1.12474 -0.00000 0.00005 -0.00016 -0.00010 1.12463 D31 -0.97819 -0.00000 0.00003 -0.00013 -0.00010 -0.97830 D32 -3.04394 0.00000 0.00010 -0.00014 -0.00005 -3.04398 D33 -3.06657 -0.00000 0.00006 -0.00014 -0.00009 -3.06666 D34 1.11368 0.00000 0.00004 -0.00012 -0.00008 1.11360 D35 -0.95206 0.00000 0.00010 -0.00013 -0.00003 -0.95209 D36 -0.98333 -0.00000 0.00008 -0.00016 -0.00008 -0.98341 D37 -3.08626 0.00000 0.00006 -0.00013 -0.00007 -3.08634 D38 1.13118 0.00000 0.00012 -0.00014 -0.00002 1.13116 D39 -0.04861 0.00000 -0.00004 0.00008 0.00004 -0.04857 D40 -3.13384 -0.00000 0.00002 -0.00000 0.00002 -3.13383 D41 1.98457 -0.00000 -0.00002 0.00007 0.00005 1.98462 D42 -1.10066 -0.00000 0.00004 -0.00001 0.00003 -1.10063 D43 -2.18769 0.00000 -0.00006 0.00010 0.00004 -2.18765 D44 1.01026 0.00000 -0.00000 0.00002 0.00002 1.01028 D45 0.12349 0.00000 -0.00015 0.00001 -0.00014 0.12335 D46 -3.01180 0.00000 -0.00011 0.00002 -0.00009 -3.01189 D47 -1.91751 -0.00000 -0.00020 -0.00000 -0.00020 -1.91771 D48 1.23038 0.00000 -0.00015 0.00001 -0.00014 1.23023 D49 2.25791 -0.00000 -0.00014 -0.00003 -0.00017 2.25774 D50 -0.87739 -0.00000 -0.00009 -0.00002 -0.00011 -0.87750 D51 -3.10764 -0.00000 0.00001 -0.00002 -0.00001 -3.10765 D52 -0.03044 -0.00000 -0.00001 -0.00004 -0.00004 -0.03048 D53 -0.02062 0.00000 -0.00005 0.00006 0.00001 -0.02061 D54 3.05658 0.00000 -0.00006 0.00004 -0.00002 3.05656 D55 0.05699 -0.00000 0.00004 -0.00004 0.00001 0.05700 D56 -3.13051 -0.00000 -0.00001 0.00005 0.00004 -3.13047 D57 -3.02930 -0.00000 0.00010 -0.00012 -0.00002 -3.02932 D58 0.06638 -0.00000 0.00005 -0.00003 0.00002 0.06640 D59 -3.13593 0.00000 -0.00001 0.00001 -0.00000 -3.13593 D60 -0.05539 -0.00000 0.00001 -0.00004 -0.00003 -0.05542 D61 0.06770 0.00000 0.00000 0.00002 0.00003 0.06773 D62 -3.13494 0.00000 0.00002 -0.00002 0.00000 -3.13494 D63 -3.11846 -0.00000 0.00005 -0.00006 -0.00002 -3.11847 D64 0.08814 -0.00000 0.00003 -0.00001 0.00002 0.08816 D65 0.08494 -0.00000 0.00002 -0.00001 0.00001 0.08495 D66 -2.99165 0.00000 0.00001 0.00004 0.00005 -2.99160 D67 -0.03871 0.00000 -0.00002 0.00004 0.00002 -0.03869 D68 3.03481 0.00000 -0.00001 -0.00001 -0.00002 3.03479 D69 3.05812 0.00000 -0.00007 0.00007 -0.00000 3.05812 D70 -0.03649 -0.00000 -0.00002 -0.00002 -0.00004 -0.03653 D71 0.06672 0.00000 0.00006 0.00006 0.00012 0.06684 D72 -3.12480 0.00000 0.00007 0.00003 0.00011 -3.12469 D73 -3.08107 0.00000 0.00001 0.00005 0.00006 -3.08101 D74 0.01059 0.00000 0.00003 0.00002 0.00005 0.01064 D75 0.00735 0.00000 -0.00001 0.00003 0.00002 0.00737 D76 3.13890 0.00000 -0.00001 0.00004 0.00003 3.13893 D77 -3.12628 -0.00000 -0.00004 -0.00002 -0.00006 -3.12633 D78 0.00528 -0.00000 -0.00003 -0.00002 -0.00005 0.00523 D79 -3.08230 -0.00000 -0.00024 -0.00014 -0.00037 -3.08268 D80 0.05904 -0.00000 -0.00022 -0.00014 -0.00036 0.05867 D81 0.06982 -0.00000 -0.00024 -0.00014 -0.00038 0.06944 D82 -3.07203 -0.00000 -0.00023 -0.00015 -0.00037 -3.07240 D83 -3.13921 -0.00000 0.00000 -0.00001 -0.00001 -3.13922 D84 0.00782 -0.00000 -0.00002 -0.00002 -0.00004 0.00778 D85 0.00263 -0.00000 -0.00002 -0.00000 -0.00002 0.00262 D86 -3.13352 -0.00000 -0.00004 -0.00001 -0.00005 -3.13357 D87 3.13944 0.00000 0.00000 0.00000 0.00001 3.13944 D88 -0.00128 0.00000 -0.00000 0.00001 0.00000 -0.00128 D89 -0.00240 0.00000 0.00002 -0.00000 0.00001 -0.00239 D90 3.14006 0.00000 0.00001 0.00000 0.00001 3.14008 D91 -0.00099 0.00000 0.00001 0.00000 0.00001 -0.00098 D92 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D93 3.13528 0.00000 0.00003 0.00001 0.00004 3.13532 D94 -0.00439 0.00000 0.00002 0.00001 0.00003 -0.00436 D95 -0.00093 0.00000 0.00001 -0.00000 0.00000 -0.00093 D96 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D97 3.13875 0.00000 0.00001 0.00000 0.00001 3.13876 D98 -0.00197 0.00000 0.00001 0.00000 0.00001 -0.00196 D99 0.00116 -0.00000 -0.00001 0.00000 -0.00000 0.00115 D100 -3.14099 -0.00000 -0.00001 0.00000 -0.00000 -3.14100 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D103 0.00052 0.00000 -0.00001 0.00000 -0.00000 0.00052 D104 3.14123 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00001 -3.14051 D106 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001907 0.000006 NO RMS Displacement 0.000332 0.000004 NO Predicted change in Energy=-2.622127D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176270 5.324024 7.730420 2 9 0 -0.344156 7.440955 1.384445 3 9 0 2.915909 10.183960 4.809524 4 8 0 2.685895 5.923220 5.016036 5 1 0 1.735082 5.739131 4.989180 6 7 0 5.235916 6.058694 1.637565 7 7 0 4.966059 8.136237 2.516538 8 7 0 4.761262 7.180818 3.467779 9 7 0 1.865229 7.709401 8.759109 10 7 0 -0.067781 9.173928 15.990808 11 6 0 5.245858 7.410243 1.445573 12 6 0 4.924095 5.954164 2.918425 13 6 0 4.394788 7.545510 4.820667 14 6 0 2.881711 7.326922 5.121195 15 6 0 1.988287 8.114473 4.089137 16 6 0 1.182081 7.417613 3.178914 17 6 0 0.432579 8.130935 2.249836 18 6 0 0.408258 9.531387 2.237912 19 6 0 1.238571 10.190100 3.120018 20 6 0 2.024762 9.510301 4.007913 21 6 0 2.527563 7.837037 6.468337 22 6 0 2.183850 7.111993 7.598898 23 6 0 1.745228 5.482429 9.372123 24 6 0 1.628035 6.826087 9.749621 25 6 0 1.266131 7.309317 11.096810 26 6 0 1.079425 6.425199 12.172960 27 6 0 0.736405 6.900132 13.431975 28 6 0 0.573817 8.280365 13.638691 29 6 0 0.760480 9.173297 12.569617 30 6 0 1.103032 8.688392 11.314715 31 6 0 0.219783 8.774178 14.936580 32 1 0 5.471093 7.870679 0.493563 33 1 0 4.804447 5.041606 3.483078 34 1 0 1.166134 6.336108 3.134493 35 1 0 -0.299050 10.041554 1.586884 36 1 0 2.528573 8.913155 6.597748 37 1 0 1.590987 4.604265 9.982481 38 1 0 1.205351 5.356594 12.038235 39 1 0 0.595115 6.210981 14.256958 40 1 0 0.635565 10.238520 12.729204 41 1 0 1.247929 9.371721 10.486667 42 1 0 4.648411 8.594437 4.955081 43 1 0 4.966022 6.935935 5.525281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148800 0.000000 3 F 5.718189 5.466559 0.000000 4 O 2.826064 4.967210 4.271938 0.000000 5 H 2.807376 4.495948 4.602513 0.968842 0.000000 6 N 6.857409 5.754296 5.697506 4.234976 4.857085 7 N 6.547979 5.473886 3.695141 4.042781 4.722212 8 N 5.319773 5.520258 3.771534 2.878507 3.681153 9 N 2.616290 7.703188 4.777718 4.227828 4.255733 10 N 9.385709 14.711404 11.616526 11.772657 11.665503 11 C 7.298903 5.590432 4.943514 4.638195 5.260733 12 C 5.576999 5.684903 5.049777 3.067649 3.808421 13 C 4.280595 5.854583 3.024669 2.364383 3.219540 14 C 3.364120 4.937867 2.874191 1.421190 1.962974 15 C 4.591393 3.634457 2.379541 2.479392 2.552731 16 C 5.107616 2.355857 3.649346 2.805295 2.529856 17 C 6.399689 1.352143 4.115075 4.195629 3.862803 18 C 7.141107 2.380008 3.650664 5.091607 4.869408 19 C 6.768588 3.615942 2.380741 4.888342 4.852980 20 C 5.604011 4.095919 1.374968 3.784251 3.907496 21 C 2.833989 5.852317 2.900090 2.407684 2.686474 22 C 1.792816 6.717028 4.213490 2.887284 2.982746 23 C 1.704722 8.485538 6.655238 4.478242 4.390466 24 C 2.575641 8.616483 6.110523 4.933667 4.884131 25 C 4.012770 9.845831 7.107412 6.396312 6.323650 26 C 4.706571 10.929336 8.468833 7.352162 7.246190 27 C 6.088108 12.107977 9.480529 8.693843 8.580564 28 C 6.798197 12.317217 9.330770 9.185162 9.089580 29 C 6.343437 11.372305 8.117042 8.445521 8.378925 30 C 5.031698 10.112404 6.916701 7.058682 7.007854 31 C 8.225579 13.629229 10.574206 10.612581 10.509920 32 H 8.349456 5.898767 5.523382 5.657091 6.221884 33 H 5.002698 6.055513 5.636474 2.759613 3.489396 34 H 4.813235 2.562095 4.546801 2.453640 2.029765 35 H 8.131749 2.608856 4.554300 6.134301 5.850141 36 H 3.780070 6.131760 2.227716 3.386189 3.645758 37 H 2.435649 9.258391 7.723205 5.253955 5.122669 38 H 4.415995 10.965801 8.859105 7.198914 7.079275 39 H 6.773658 12.965210 10.508314 9.478862 9.349540 40 H 7.177318 11.725604 8.241619 9.072962 9.020056 41 H 4.984233 9.439971 5.972591 6.624780 6.607223 42 H 4.950717 6.245453 2.355702 3.315205 4.079390 43 H 3.904307 6.752744 3.907037 2.546350 3.486935 6 7 8 9 10 6 N 0.000000 7 N 2.271916 0.000000 8 N 2.198669 1.363681 0.000000 9 N 8.050015 6.983339 6.055128 0.000000 10 N 15.615680 14.421244 13.569023 7.627505 0.000000 11 C 1.365154 1.323753 2.092077 8.062627 15.585544 12 C 1.322407 2.219171 1.353878 6.822837 14.358722 13 C 3.612513 2.446286 1.448312 4.683680 12.138300 14 C 4.391624 3.432744 2.507557 3.796570 11.413125 15 C 4.558895 3.367590 2.991185 4.689121 12.124340 16 C 4.544887 3.908152 3.598619 5.629423 12.991975 17 C 5.266983 4.541321 4.596043 6.678384 13.789580 18 C 5.977148 4.774685 5.097685 6.925922 13.765774 19 C 5.936746 4.298453 4.646081 6.192407 12.976763 20 C 5.276708 3.572601 3.634098 5.083557 12.168880 21 C 5.816703 4.653224 3.797813 2.388014 9.959946 22 C 6.779531 5.883889 4.869696 1.343318 8.930037 23 C 8.505314 8.025926 6.844141 2.312918 7.792378 24 C 8.911293 8.073189 7.028833 1.348191 6.880448 25 C 10.334436 9.380529 8.392530 2.446187 5.404379 26 C 11.331605 10.548935 9.481933 3.731091 4.842268 27 C 12.651550 11.771350 10.750045 4.874920 3.516317 28 C 13.065145 11.958881 11.054011 5.079771 2.596643 29 C 12.216384 10.946542 10.140004 4.228882 3.520023 30 C 10.846348 9.624748 8.788050 2.840861 4.844831 31 C 14.470633 13.311331 12.437733 6.480925 1.163568 32 H 2.155769 2.101906 3.134602 9.019285 16.508851 33 H 2.150941 3.246083 2.139703 6.602472 14.044857 34 H 4.345213 4.249913 3.708040 5.831892 13.223486 35 H 6.819208 5.675902 6.109692 7.846264 14.431884 36 H 6.330962 4.816764 4.216942 2.561353 9.748775 37 H 9.221631 8.922232 7.689643 3.348688 7.728734 38 H 11.176419 10.608113 9.456480 4.089476 5.640544 39 H 13.446535 12.674747 11.606195 5.838219 3.496387 40 H 12.714505 11.290320 10.589850 4.865201 3.502300 41 H 10.256062 8.881096 8.149132 2.475647 5.662665 42 H 4.216760 2.501467 2.055023 4.795834 12.015222 43 H 3.994588 3.239330 2.082116 4.546516 11.826877 11 12 13 14 15 11 C 0.000000 12 C 2.095947 0.000000 13 C 3.483371 2.535956 0.000000 14 C 4.371079 3.302725 1.558043 0.000000 15 C 4.253955 3.828377 2.578778 1.575940 0.000000 16 C 4.418010 4.026439 3.610152 2.582523 1.401460 17 C 4.932939 5.035779 4.759306 3.858678 2.409052 18 C 5.341294 5.801070 5.148470 4.392147 2.816234 19 C 5.156522 5.618442 4.455083 3.860364 2.410289 20 C 4.620745 4.715849 3.184022 2.596325 1.398665 21 C 5.727080 4.678723 2.507256 1.483385 2.455276 22 C 6.879554 5.545840 3.576976 2.583064 3.655357 23 C 8.876997 7.209573 5.656167 4.771177 5.907340 24 C 9.076734 7.634756 5.697990 4.821293 5.816425 25 C 10.440057 9.061077 7.016713 6.190184 7.090646 26 C 11.550164 10.032436 8.142662 7.334079 8.308300 27 C 12.816755 11.356335 9.378428 8.593809 9.504233 28 C 13.086528 11.800857 9.638329 8.875988 9.655166 29 C 12.123174 10.992908 8.712297 7.961640 8.634070 30 C 10.779454 9.621549 7.369837 6.586121 7.302194 31 C 14.461294 13.210567 11.012356 10.272399 11.010442 32 H 1.081228 3.138821 4.470793 5.330624 5.011739 33 H 3.155425 1.079772 2.868188 3.406319 4.211956 34 H 4.544267 3.783496 3.837973 2.805691 2.179418 35 H 6.139199 6.764689 6.222516 5.475201 3.899593 36 H 6.015588 5.294486 2.917402 2.195690 2.687551 37 H 9.701051 7.926709 6.569364 5.719347 6.871019 38 H 11.521617 9.866969 8.188844 7.384973 8.450269 39 H 13.682077 12.139537 10.259731 9.483460 10.437854 40 H 12.512965 11.532501 9.161279 8.450111 8.999566 41 H 10.078304 9.081420 6.733597 5.969819 6.561798 42 H 3.751787 3.345895 1.087492 2.180692 2.838394 43 H 4.116709 2.785916 1.092873 2.158820 3.509752 16 17 18 19 20 16 C 0.000000 17 C 1.390600 0.000000 18 C 2.439739 1.400713 0.000000 19 C 2.773688 2.376342 1.378925 0.000000 20 C 2.403476 2.743817 2.397172 1.366960 0.000000 21 C 3.578623 4.719226 5.025811 4.290647 3.017667 22 C 4.542379 5.719936 6.143807 5.516218 4.321154 23 C 6.512903 7.711330 8.311348 7.842683 6.713914 24 C 6.612335 7.705747 8.076650 7.444455 6.350560 25 C 7.919082 8.924059 9.173528 8.481089 7.461388 26 C 9.049214 10.089417 10.430917 9.805894 8.779493 27 C 10.275781 11.253774 11.503836 10.835706 9.863356 28 C 10.512909 11.390712 11.470407 10.711278 9.816816 29 C 9.562713 10.377472 10.343908 9.516164 8.661106 30 C 8.234828 9.106718 9.142303 8.332260 7.410431 31 C 11.874721 12.704823 12.722620 11.944618 11.101153 32 H 5.080552 5.342176 5.606514 5.494745 5.188083 33 H 4.342748 5.493457 6.405860 6.273298 5.288793 34 H 1.082534 2.131227 3.404121 3.854700 3.402294 35 H 3.407840 2.150640 1.088299 2.176430 3.397604 36 H 3.967129 4.889724 4.887342 3.922920 2.705116 37 H 7.373645 8.577477 9.254929 8.855458 7.742920 38 H 9.095928 10.203280 10.682256 10.143889 9.078039 39 H 11.159012 12.160742 12.470665 11.843938 10.861507 40 H 9.973176 10.691131 10.517553 9.628210 8.861213 41 H 7.564796 8.369572 8.292919 7.411973 6.526632 42 H 4.068799 5.030549 5.122477 4.188150 2.935893 43 H 4.478355 5.719149 6.190022 5.501706 4.192943 21 22 23 24 25 21 C 0.000000 22 C 1.386361 0.000000 23 C 3.819450 2.447895 0.000000 24 C 3.549365 2.239706 1.400590 0.000000 25 C 4.826226 3.621675 2.557655 1.476280 0.000000 26 C 6.052529 4.755363 3.029322 2.516794 1.405212 27 C 7.251089 6.013715 4.417013 3.789488 2.429206 28 C 7.444974 6.358962 5.234907 4.283826 2.807738 29 C 6.491055 5.566238 4.981586 3.770202 2.428840 30 C 5.122643 4.178576 3.803193 2.488640 1.405678 31 C 8.826959 7.775731 6.642723 5.716885 4.240813 32 H 6.660588 7.865581 9.920415 10.076452 11.420406 33 H 4.680855 5.300378 6.650865 7.248692 8.696615 34 H 3.901383 4.644207 6.322353 6.649312 8.022195 35 H 6.056255 7.133824 9.250657 8.982381 10.017665 36 H 1.083872 2.089335 4.481145 3.886017 4.940406 37 H 4.865921 3.510221 1.080509 2.234298 2.943563 38 H 6.238959 4.873048 2.723133 2.752422 2.168664 39 H 8.187859 6.904032 5.071012 4.664908 3.412205 40 H 6.967441 6.204224 5.926360 4.637630 3.412119 41 H 4.487727 3.784380 4.076286 2.677307 2.150841 42 H 2.713226 3.906594 6.133786 5.936106 7.128267 43 H 2.765397 3.474387 5.223445 5.385097 6.698547 26 27 28 29 30 26 C 0.000000 27 C 1.388649 0.000000 28 C 2.417777 1.405065 0.000000 29 C 2.794835 2.431361 1.405379 0.000000 30 C 2.420574 2.795546 2.418144 1.388256 0.000000 31 C 3.727503 2.458207 1.433076 2.460520 3.728993 32 H 12.561228 13.811652 14.033729 13.027577 11.698117 33 H 9.555321 10.907963 11.468403 10.769853 9.398620 34 H 9.039321 10.321867 10.699026 9.860820 8.511948 35 H 11.271345 12.298248 12.211050 11.067832 9.921068 36 H 6.274786 7.346481 7.334601 6.233542 4.932795 37 H 2.894079 4.230878 5.283580 5.315926 4.323544 38 H 1.084401 2.131885 3.392452 3.879111 3.410986 39 H 2.150232 1.084200 2.159874 3.413177 3.879734 40 H 3.879154 3.413046 2.159942 1.084330 2.149931 41 H 3.399113 3.878821 3.403049 2.148409 1.083327 42 H 8.339126 9.488530 9.597190 8.569262 7.281723 43 H 7.717390 8.966981 9.323431 8.503825 7.177140 31 32 33 34 35 31 C 0.000000 32 H 15.394587 0.000000 33 H 12.889296 4.169564 0.000000 34 H 12.088383 5.278455 3.877443 0.000000 35 H 13.419755 6.261198 7.391935 4.274598 0.000000 36 H 8.653666 6.856111 5.465315 4.526759 5.863233 37 H 6.619023 10.759379 7.263596 7.076349 10.179509 38 H 4.588205 12.561713 9.286734 8.957545 11.551745 39 H 2.678197 14.695605 11.625937 11.137816 13.266635 40 H 2.681357 13.367869 11.396418 10.371538 11.183184 41 H 4.606068 10.952186 8.969336 7.954628 9.058033 42 H 10.921327 4.594102 3.848863 4.532200 6.157619 43 H 10.699461 5.142668 2.790194 4.529327 7.271645 36 37 38 39 40 36 H 0.000000 37 H 5.558958 0.000000 38 H 6.633170 2.222800 0.000000 39 H 8.348862 4.673805 2.454607 0.000000 40 H 6.552467 6.340516 4.963396 4.307753 0.000000 41 H 4.119954 4.806301 4.304698 4.963017 2.480988 42 H 2.700676 7.109435 8.515244 10.422812 8.901851 43 H 3.316737 6.057572 7.684760 9.791454 9.030860 41 42 43 41 H 0.000000 42 H 6.539564 0.000000 43 H 6.661278 1.782311 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): 0.3101752 0.0577603 0.0546116 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 2787.1716092941 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000361 -0.000206 0.000126 Rot= 1.000000 0.000003 -0.000001 -0.000014 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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2542 1390. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795220 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 -0.000001032 -0.000002593 -0.000004694 2 9 -0.000000130 0.000001241 0.000001702 3 9 0.000003469 0.000004718 0.000003915 4 8 -0.000004978 -0.000000181 -0.000001306 5 1 0.000005134 0.000001126 0.000001764 6 7 0.000000188 0.000002422 0.000004474 7 7 0.000003966 -0.000000078 0.000000867 8 7 -0.000005279 0.000002637 0.000003645 9 7 -0.000001726 -0.000001401 0.000000937 10 7 -0.000001070 -0.000000435 0.000001516 11 6 -0.000003628 -0.000001058 -0.000004820 12 6 0.000001889 -0.000003549 -0.000003957 13 6 0.000003492 -0.000001302 -0.000002864 14 6 0.000002636 -0.000001494 -0.000001778 15 6 -0.000001108 0.000003971 -0.000002111 16 6 -0.000001034 -0.000001422 0.000001508 17 6 -0.000001620 -0.000003164 -0.000001813 18 6 -0.000002460 0.000002827 -0.000000679 19 6 0.000003247 -0.000000163 0.000001912 20 6 -0.000007793 -0.000004131 -0.000004783 21 6 -0.000002506 0.000004193 0.000004899 22 6 0.000001601 0.000001279 -0.000001614 23 6 0.000002012 -0.000000362 0.000006435 24 6 -0.000000140 -0.000000403 -0.000005200 25 6 0.000000223 -0.000002472 0.000000827 26 6 -0.000000284 -0.000000674 0.000001960 27 6 0.000001004 -0.000003703 -0.000000466 28 6 -0.000001765 0.000001776 0.000003560 29 6 0.000000834 -0.000000681 -0.000002109 30 6 0.000001059 0.000003275 0.000002149 31 6 0.000004917 -0.000001395 -0.000003034 32 1 -0.000000970 0.000000883 0.000000691 33 1 0.000000118 0.000001291 -0.000001667 34 1 0.000001001 0.000001204 0.000000656 35 1 0.000000378 -0.000000163 0.000000656 36 1 0.000000186 -0.000001750 -0.000000878 37 1 0.000001084 0.000001579 -0.000000607 38 1 -0.000000102 0.000001327 0.000000387 39 1 0.000000811 0.000000253 -0.000000636 40 1 0.000000640 -0.000001076 0.000000134 41 1 0.000000185 -0.000001157 0.000000738 42 1 -0.000001266 -0.000002101 0.000000111 43 1 -0.000001180 0.000000905 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007793 RMS 0.000002459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006909 RMS 0.000001304 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= -2.74D-09 DEPred=-2.62D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.38D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00259 0.00716 0.00927 0.01080 Eigenvalues --- 0.01271 0.01460 0.01498 0.01627 0.01732 Eigenvalues --- 0.01753 0.01776 0.01944 0.02012 0.02018 Eigenvalues --- 0.02060 0.02084 0.02091 0.02094 0.02127 Eigenvalues --- 0.02130 0.02149 0.02159 0.02165 0.02203 Eigenvalues --- 0.02234 0.02246 0.02272 0.02329 0.02401 Eigenvalues --- 0.02446 0.02450 0.02982 0.03514 0.04440 Eigenvalues --- 0.05266 0.05508 0.06364 0.06872 0.07743 Eigenvalues --- 0.07998 0.08079 0.09531 0.12795 0.13659 Eigenvalues --- 0.15693 0.15869 0.15968 0.15988 0.16000 Eigenvalues --- 0.16002 0.16002 0.16008 0.16082 0.16143 Eigenvalues --- 0.16521 0.17657 0.20333 0.21608 0.22037 Eigenvalues --- 0.22621 0.22959 0.23355 0.23605 0.23864 Eigenvalues --- 0.23915 0.24047 0.24463 0.24917 0.24960 Eigenvalues --- 0.25020 0.25056 0.25303 0.25781 0.26040 Eigenvalues --- 0.26318 0.27304 0.31154 0.33159 0.33900 Eigenvalues --- 0.34417 0.34670 0.35003 0.35075 0.35294 Eigenvalues --- 0.35370 0.35394 0.35503 0.35571 0.35733 Eigenvalues --- 0.35899 0.36051 0.36393 0.38027 0.38669 Eigenvalues --- 0.39019 0.39626 0.40877 0.41203 0.41890 Eigenvalues --- 0.42984 0.43620 0.44052 0.44791 0.45118 Eigenvalues --- 0.45743 0.45937 0.46081 0.46862 0.48084 Eigenvalues --- 0.48680 0.49777 0.50615 0.50745 0.51665 Eigenvalues --- 0.52371 0.53128 0.54509 0.54931 0.58555 Eigenvalues --- 0.61587 0.64735 1.25854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.11560177D-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: 1.78634 -0.78634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030467 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38793 0.00000 -0.00002 0.00001 -0.00001 3.38792 R2 3.22146 0.00000 0.00000 0.00001 0.00001 3.22147 R3 2.55518 -0.00000 0.00000 -0.00000 0.00000 2.55518 R4 2.59831 0.00001 -0.00003 0.00001 -0.00001 2.59830 R5 1.83085 -0.00001 0.00001 -0.00001 0.00000 1.83085 R6 2.68566 -0.00000 -0.00003 0.00000 -0.00003 2.68563 R7 2.57977 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R8 2.49899 -0.00000 0.00001 -0.00000 0.00000 2.49899 R9 2.57698 0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 -0.00000 0.00000 2.50153 R11 2.55846 0.00000 -0.00001 0.00000 -0.00000 2.55846 R12 2.73691 -0.00000 0.00001 -0.00000 0.00000 2.73692 R13 2.53850 0.00000 -0.00001 0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00001 -0.00000 0.00001 2.54772 R15 2.19882 0.00000 -0.00000 0.00000 -0.00000 2.19882 R16 2.04323 -0.00000 0.00000 -0.00000 0.00000 2.04323 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94428 0.00000 -0.00000 0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97809 0.00000 0.00005 -0.00000 0.00005 2.97814 R22 2.80319 0.00000 -0.00002 0.00001 -0.00001 2.80318 R23 2.64838 -0.00000 0.00000 -0.00000 0.00000 2.64838 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 -0.00001 0.00000 -0.00000 2.60579 R29 2.05659 -0.00000 0.00000 -0.00000 0.00000 2.05659 R30 2.58318 -0.00000 0.00001 -0.00000 0.00001 2.58319 R31 2.61984 -0.00000 0.00001 -0.00000 0.00001 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 -0.00000 -0.00000 -0.00001 2.64673 R34 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78977 0.00000 -0.00000 0.00000 0.00000 2.78977 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 -0.00000 0.00000 0.00000 2.65635 R38 2.62417 -0.00000 -0.00000 0.00000 -0.00000 2.62416 R39 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.65519 0.00000 -0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R42 2.65578 0.00000 -0.00000 0.00000 -0.00000 2.65578 R43 2.70812 -0.00000 0.00001 -0.00000 0.00000 2.70812 R44 2.62342 -0.00000 0.00000 -0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00001 -0.00000 0.00001 1.90175 A3 1.78871 0.00000 -0.00000 0.00001 0.00000 1.78871 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A6 2.10968 -0.00000 0.00001 -0.00000 0.00001 2.10968 A7 2.26218 0.00000 -0.00001 0.00001 -0.00001 2.26218 A8 1.96590 0.00000 -0.00000 0.00000 0.00000 1.96590 A9 2.01269 -0.00000 0.00000 -0.00001 -0.00000 2.01268 A10 2.14951 0.00000 -0.00001 0.00001 0.00000 2.14951 A11 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21360 -0.00000 -0.00001 0.00000 -0.00001 2.21359 A14 2.14148 0.00000 0.00001 0.00000 0.00001 2.14149 A15 1.97206 0.00000 -0.00000 0.00001 0.00000 1.97207 A16 1.87478 -0.00000 0.00001 -0.00001 0.00000 1.87478 A17 1.90662 0.00000 -0.00002 0.00001 -0.00001 1.90662 A18 1.91555 -0.00000 0.00001 -0.00001 -0.00000 1.91555 A19 1.88072 -0.00000 -0.00000 0.00000 0.00000 1.88073 A20 1.91389 0.00000 0.00000 -0.00000 0.00000 1.91389 A21 1.83186 -0.00000 0.00002 -0.00001 0.00001 1.83187 A22 1.94660 0.00000 -0.00001 -0.00000 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0.00000 2.10532 A60 2.06958 -0.00000 -0.00000 -0.00000 -0.00000 2.06957 A61 2.09202 -0.00000 0.00000 -0.00000 0.00000 2.09202 A62 2.09981 0.00000 -0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09765 0.00000 -0.00000 0.00000 0.00000 2.09765 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09084 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A70 2.10765 0.00000 -0.00000 0.00000 0.00000 2.10765 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.09857 0.00000 -0.00000 0.00000 -0.00000 2.09857 A73 3.14050 -0.00000 0.00000 -0.00001 -0.00000 3.14050 A74 3.14148 -0.00000 0.00002 -0.00004 -0.00002 3.14146 D1 -0.00524 -0.00000 0.00003 -0.00007 -0.00004 -0.00528 D2 3.09061 -0.00000 0.00003 -0.00006 -0.00004 3.09057 D3 -0.00111 0.00000 -0.00003 0.00008 0.00005 -0.00106 D4 3.13328 0.00000 0.00003 0.00003 0.00006 3.13334 D5 -2.91586 -0.00000 0.00007 -0.00004 0.00003 -2.91582 D6 -0.82210 -0.00000 0.00006 -0.00003 0.00003 -0.82207 D7 1.26352 -0.00000 0.00003 -0.00004 -0.00001 1.26351 D8 0.00270 0.00000 -0.00003 0.00010 0.00007 0.00277 D9 3.13729 -0.00000 0.00001 -0.00002 -0.00001 3.13727 D10 -0.00454 -0.00000 -0.00000 -0.00002 -0.00002 -0.00456 D11 3.13479 -0.00000 0.00001 -0.00003 -0.00002 3.13477 D12 -0.00307 0.00000 -0.00005 0.00011 0.00007 -0.00300 D13 -3.11962 0.00000 -0.00001 0.00007 0.00006 -3.11956 D14 0.00021 -0.00000 0.00005 -0.00013 -0.00009 0.00012 D15 -3.13450 -0.00000 0.00001 -0.00002 -0.00001 -3.13451 D16 0.00506 -0.00000 0.00003 -0.00006 -0.00003 0.00503 D17 -3.13439 -0.00000 0.00002 -0.00005 -0.00003 -3.13442 D18 3.11875 -0.00000 -0.00001 -0.00001 -0.00002 3.11872 D19 -0.02069 -0.00000 -0.00003 0.00000 -0.00002 -0.02072 D20 1.79836 -0.00000 -0.00006 0.00001 -0.00005 1.79830 D21 -0.31680 0.00000 -0.00007 0.00002 -0.00005 -0.31685 D22 -2.39158 0.00000 -0.00007 0.00002 -0.00005 -2.39163 D23 -1.31259 -0.00000 -0.00001 -0.00005 -0.00006 -1.31265 D24 2.85544 -0.00000 -0.00002 -0.00003 -0.00006 2.85538 D25 0.78065 -0.00000 -0.00002 -0.00003 -0.00006 0.78060 D26 0.01040 0.00000 -0.00003 0.00005 0.00002 0.01042 D27 -3.08733 0.00000 -0.00002 0.00004 0.00001 -3.08732 D28 -0.01154 0.00000 0.00001 0.00001 0.00003 -0.01152 D29 3.13947 -0.00000 0.00000 -0.00001 -0.00001 3.13946 D30 1.12463 0.00000 -0.00008 0.00015 0.00006 1.12470 D31 -0.97830 0.00000 -0.00008 0.00015 0.00007 -0.97823 D32 -3.04398 -0.00000 -0.00004 0.00014 0.00010 -3.04388 D33 -3.06666 0.00000 -0.00007 0.00013 0.00007 -3.06659 D34 1.11360 0.00000 -0.00007 0.00013 0.00007 1.11367 D35 -0.95209 -0.00000 -0.00002 0.00012 0.00010 -0.95198 D36 -0.98341 0.00000 -0.00006 0.00013 0.00007 -0.98334 D37 -3.08634 -0.00000 -0.00006 0.00013 0.00007 -3.08627 D38 1.13116 -0.00000 -0.00001 0.00012 0.00010 1.13126 D39 -0.04857 -0.00000 0.00003 -0.00000 0.00003 -0.04854 D40 -3.13383 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0.00002 -0.00004 -0.00002 3.13892 D77 -3.12633 -0.00000 -0.00005 -0.00002 -0.00006 -3.12640 D78 0.00523 0.00000 -0.00004 0.00001 -0.00003 0.00521 D79 -3.08268 -0.00000 -0.00029 -0.00007 -0.00036 -3.08304 D80 0.05867 -0.00000 -0.00029 -0.00007 -0.00036 0.05831 D81 0.06944 -0.00000 -0.00030 -0.00010 -0.00040 0.06903 D82 -3.07240 -0.00000 -0.00029 -0.00011 -0.00040 -3.07280 D83 -3.13922 -0.00000 -0.00001 -0.00000 -0.00001 -3.13923 D84 0.00778 -0.00000 -0.00003 -0.00001 -0.00004 0.00774 D85 0.00262 -0.00000 -0.00001 -0.00000 -0.00001 0.00260 D86 -3.13357 -0.00000 -0.00004 -0.00001 -0.00004 -3.13362 D87 3.13944 0.00000 0.00000 0.00000 0.00001 3.13945 D88 -0.00128 0.00000 0.00000 0.00000 0.00001 -0.00127 D89 -0.00239 0.00000 0.00001 0.00000 0.00001 -0.00237 D90 3.14008 0.00000 0.00001 0.00000 0.00001 3.14009 D91 -0.00098 -0.00000 0.00001 -0.00000 0.00000 -0.00097 D92 -3.14066 -0.00000 -0.00000 -0.00000 -0.00001 -3.14067 D93 3.13532 0.00000 0.00003 0.00000 0.00004 3.13535 D94 -0.00436 0.00000 0.00002 0.00000 0.00003 -0.00434 D95 -0.00093 0.00000 0.00000 0.00000 0.00001 -0.00092 D96 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D97 3.13876 0.00000 0.00001 0.00000 0.00002 3.13878 D98 -0.00196 0.00000 0.00001 0.00000 0.00001 -0.00195 D99 0.00115 -0.00000 -0.00000 -0.00000 -0.00001 0.00115 D100 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D103 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00001 -3.14051 D106 0.00020 -0.00000 -0.00000 -0.00000 -0.00001 0.00020 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001759 0.000006 NO RMS Displacement 0.000305 0.000004 NO Predicted change in Energy=-1.724410D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176343 5.323980 7.730456 2 9 0 -0.344298 7.440731 1.384735 3 9 0 2.915935 10.183925 4.809508 4 8 0 2.686106 5.923162 5.016076 5 1 0 1.735297 5.739038 4.989254 6 7 0 5.235879 6.058947 1.637340 7 7 0 4.965955 8.136417 2.516457 8 7 0 4.761316 7.180931 3.467663 9 7 0 1.865298 7.709364 8.759111 10 7 0 -0.067936 9.174058 15.990715 11 6 0 5.245643 7.410503 1.445406 12 6 0 4.924208 5.954320 2.918231 13 6 0 4.394926 7.545513 4.820604 14 6 0 2.881880 7.326856 5.121232 15 6 0 1.988342 8.114388 4.089222 16 6 0 1.182085 7.417475 3.179083 17 6 0 0.432485 8.130753 2.250051 18 6 0 0.408110 9.531205 2.238107 19 6 0 1.238465 10.189961 3.120137 20 6 0 2.024760 9.510215 4.007984 21 6 0 2.527760 7.836976 6.468374 22 6 0 2.183970 7.111942 7.598925 23 6 0 1.745276 5.482402 9.372156 24 6 0 1.628046 6.826061 9.749626 25 6 0 1.266094 7.309322 11.096792 26 6 0 1.078901 6.425196 12.172852 27 6 0 0.735856 6.900160 13.431848 28 6 0 0.573726 8.280435 13.638638 29 6 0 0.760865 9.173375 12.569654 30 6 0 1.103439 8.688438 11.314770 31 6 0 0.219668 8.774283 14.936507 32 1 0 5.470735 7.871010 0.493396 33 1 0 4.804711 5.041718 3.482842 34 1 0 1.166189 6.335970 3.134668 35 1 0 -0.299280 10.041337 1.587139 36 1 0 2.528816 8.913093 6.597793 37 1 0 1.591057 4.604241 9.982523 38 1 0 1.204434 5.356552 12.038067 39 1 0 0.594184 6.210999 14.256758 40 1 0 0.636300 10.238631 12.729296 41 1 0 1.248699 9.371775 10.486793 42 1 0 4.648524 8.594437 4.955078 43 1 0 4.966235 6.935903 5.525130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148597 0.000000 3 F 5.718216 5.466562 0.000000 4 O 2.826081 4.967192 4.271954 0.000000 5 H 2.807309 4.495890 4.602524 0.968844 0.000000 6 N 6.857624 5.754261 5.697388 4.235049 4.857134 7 N 6.548093 5.473898 3.694990 4.042809 4.722214 8 N 5.319940 5.520270 3.771465 2.878553 3.681180 9 N 2.616283 7.702980 4.777725 4.227831 4.255692 10 N 9.385721 14.711065 11.616484 11.772670 11.665468 11 C 7.299043 5.590353 4.943338 4.638222 5.260721 12 C 5.577240 5.684908 5.049717 3.067740 3.808495 13 C 4.280719 5.854607 3.024691 2.364381 3.219538 14 C 3.364126 4.937874 2.874226 1.421176 1.962967 15 C 4.591329 3.634456 2.379542 2.479396 2.552720 16 C 5.107472 2.355858 3.649351 2.805280 2.529805 17 C 6.399520 1.352144 4.115077 4.195612 3.862752 18 C 7.140958 2.380008 3.650662 5.091596 4.869370 19 C 6.768488 3.615940 2.380738 4.888336 4.852954 20 C 5.603957 4.095929 1.374961 3.784254 3.907487 21 C 2.833988 5.852274 2.900119 2.407681 2.686473 22 C 1.792810 6.716874 4.213514 2.887291 2.982710 23 C 1.704727 8.485297 6.655262 4.478265 4.390420 24 C 2.575641 8.616226 6.110538 4.933681 4.884083 25 C 4.012774 9.845541 7.107409 6.396326 6.323604 26 C 4.706585 10.928874 8.468859 7.352183 7.246085 27 C 6.088121 12.107513 9.480538 8.693861 8.580471 28 C 6.798207 12.316899 9.330742 9.185176 9.089543 29 C 6.343442 11.372152 8.116983 8.445530 8.378941 30 C 5.031700 10.112285 6.916651 7.058692 7.007879 31 C 8.225591 13.628901 10.574169 10.612594 10.509885 32 H 8.349575 5.898663 5.523169 5.657111 6.221859 33 H 5.003021 6.055543 5.636471 2.759753 3.489532 34 H 4.813087 2.562095 4.546808 2.453621 2.029705 35 H 8.131574 2.608859 4.554294 6.134289 5.850099 36 H 3.780065 6.131770 2.227743 3.386186 3.645778 37 H 2.435649 9.258144 7.723228 5.253977 5.122627 38 H 4.416014 10.965211 8.859166 7.198941 7.079115 39 H 6.773673 12.964643 10.508340 9.478881 9.349413 40 H 7.177320 11.725565 8.241528 9.072967 9.020110 41 H 4.984231 9.440022 5.972506 6.624788 6.607306 42 H 4.950787 6.245530 2.355743 3.315194 4.079382 43 H 3.904518 6.752738 3.907107 2.546325 3.486920 6 7 8 9 10 6 N 0.000000 7 N 2.271913 0.000000 8 N 2.198668 1.363680 0.000000 9 N 8.050113 6.983350 6.055212 0.000000 10 N 15.615817 14.421247 13.569121 7.627503 0.000000 11 C 1.365152 1.323755 2.092080 8.062651 15.585578 12 C 1.322409 2.219169 1.353877 6.822976 14.358901 13 C 3.612513 2.446291 1.448314 4.683770 12.138396 14 C 4.391629 3.432726 2.507561 3.796567 11.413116 15 C 4.558845 3.367529 2.991164 4.689035 12.124219 16 C 4.544868 3.908148 3.598629 5.629271 12.991768 17 C 5.266915 4.541294 4.596033 6.678203 13.789299 18 C 5.977027 4.774606 5.097646 6.925749 13.765478 19 C 5.936606 4.298332 4.646022 6.192279 12.976537 20 C 5.276599 3.572478 3.634040 5.083474 12.168739 21 C 5.816717 4.653183 3.797820 2.388015 9.959939 22 C 6.779635 5.883916 4.869785 1.343316 8.930035 23 C 8.505533 8.026031 6.844307 2.312917 7.792392 24 C 8.911459 8.073252 7.028967 1.348195 6.880453 25 C 10.334596 9.380576 8.392656 2.446187 5.404382 26 C 11.331885 10.549096 9.482175 3.731104 4.842267 27 C 12.651809 11.771484 10.750263 4.874927 3.516318 28 C 13.065291 11.958902 11.054119 5.079770 2.596643 29 C 12.216420 10.946453 10.140004 4.228869 3.520023 30 C 10.846379 9.624660 8.788045 2.840846 4.844832 31 C 14.470773 13.311339 12.437834 6.480923 1.163567 32 H 2.155768 2.101908 3.134604 9.019277 16.508836 33 H 2.150938 3.246084 2.139707 6.602689 14.045134 34 H 4.345240 4.249943 3.708070 5.831752 13.223303 35 H 6.819086 5.675830 6.109658 7.846062 14.431517 36 H 6.330911 4.816656 4.216889 2.561351 9.748754 37 H 9.221875 8.922351 7.689816 3.348691 7.728768 38 H 11.176807 10.608381 9.456828 4.089500 5.640541 39 H 13.446865 12.674947 11.606478 5.838231 3.496387 40 H 12.714456 11.290142 10.589766 4.865182 3.502301 41 H 10.255986 8.880898 8.149016 2.475619 5.662665 42 H 4.216762 2.501483 2.055024 4.795870 12.015250 43 H 3.994580 3.239344 2.082114 4.546723 11.827116 11 12 13 14 15 11 C 0.000000 12 C 2.095949 0.000000 13 C 3.483376 2.535953 0.000000 14 C 4.371049 3.302752 1.558042 0.000000 15 C 4.253849 3.828371 2.578796 1.575964 0.000000 16 C 4.417940 4.026456 3.610171 2.582530 1.401461 17 C 4.932819 5.035762 4.759327 3.858687 2.409048 18 C 5.341112 5.801018 5.148492 4.392164 2.816226 19 C 5.156316 5.618373 4.455103 3.860384 2.410279 20 C 4.620572 4.715797 3.184037 2.596350 1.398663 21 C 5.727039 4.678768 2.507271 1.483380 2.455258 22 C 6.879591 5.545980 3.577063 2.583066 3.655295 23 C 8.877134 7.209817 5.656297 4.771188 5.907268 24 C 9.076819 7.634958 5.698113 4.821299 5.816336 25 C 10.440130 9.061275 7.016831 6.190185 7.090544 26 C 11.550354 10.032753 8.142891 7.334103 8.308160 27 C 12.816919 11.356630 9.378635 8.593825 9.504090 28 C 13.086577 11.801044 9.638433 8.875984 9.655053 29 C 12.123112 10.992985 8.712297 7.961616 8.633996 30 C 10.779393 9.621619 7.369827 6.586097 7.302132 31 C 14.461332 13.210748 11.012454 10.272392 11.010325 32 H 1.081229 3.138823 4.470799 5.330585 5.011612 33 H 3.155425 1.079772 2.868191 3.406384 4.211998 34 H 4.544246 3.783544 3.837984 2.805689 2.179423 35 H 6.139018 6.764638 6.222540 5.475217 3.899585 36 H 6.015481 5.294470 2.917369 2.195685 2.687558 37 H 9.701209 7.926969 6.569487 5.719353 6.870950 38 H 11.521916 9.867393 8.189173 7.385020 8.450106 39 H 13.682310 12.139901 10.259998 9.483487 10.437689 40 H 12.512815 11.532497 9.161199 8.450071 8.999517 41 H 10.078136 9.081382 6.733474 5.969775 6.561784 42 H 3.751806 3.345887 1.087491 2.180687 2.838436 43 H 4.116729 2.785892 1.092874 2.158822 3.509772 16 17 18 19 20 16 C 0.000000 17 C 1.390599 0.000000 18 C 2.439739 1.400714 0.000000 19 C 2.773686 2.376340 1.378922 0.000000 20 C 2.403484 2.743826 2.397178 1.366963 0.000000 21 C 3.578583 4.719188 5.025782 4.290631 3.017658 22 C 4.542260 5.719802 6.143686 5.516133 4.321101 23 C 6.512745 7.711133 8.311165 7.842557 6.713846 24 C 6.612162 7.705531 8.076445 7.444308 6.350473 25 C 7.918894 8.923816 9.173287 8.480912 7.461280 26 C 9.048931 10.089042 10.430552 9.805640 8.779354 27 C 10.275501 11.253399 11.503462 10.835441 9.863208 28 C 10.512711 11.390447 11.470133 10.711070 9.816687 29 C 9.562606 10.377337 10.343759 9.516035 8.661010 30 C 8.234740 9.106610 9.142185 8.332156 7.410349 31 C 11.874519 12.704550 12.722335 11.944400 11.101017 32 H 5.080465 5.342028 5.606285 5.494489 5.187876 33 H 4.342800 5.493475 6.405853 6.273282 5.288796 34 H 1.082534 2.131224 3.404120 3.854697 3.402302 35 H 3.407840 2.150642 1.088299 2.176426 3.397608 36 H 3.967132 4.889737 4.887363 3.922944 2.705132 37 H 7.373489 8.577278 9.254745 8.855333 7.742854 38 H 9.095576 10.202811 10.681810 10.143592 9.077889 39 H 11.158678 12.160289 12.470219 11.843630 10.861342 40 H 9.973133 10.691084 10.517489 9.628131 8.861134 41 H 7.564810 8.369604 8.292938 7.411960 6.526592 42 H 4.068857 5.030622 5.122555 4.188222 2.935945 43 H 4.478352 5.719152 6.190041 5.501741 4.192980 21 22 23 24 25 21 C 0.000000 22 C 1.386366 0.000000 23 C 3.819456 2.447897 0.000000 24 C 3.549372 2.239708 1.400588 0.000000 25 C 4.826227 3.621675 2.557659 1.476282 0.000000 26 C 6.052552 4.755377 3.029326 2.516799 1.405214 27 C 7.251104 6.013724 4.417020 3.789493 2.429208 28 C 7.444970 6.358962 5.234920 4.283831 2.807742 29 C 6.491032 5.566227 4.981600 3.770204 2.428841 30 C 5.122619 4.178563 3.803205 2.488641 1.405678 31 C 8.826953 7.775729 6.642738 5.716890 4.240817 32 H 6.660527 7.865593 9.920527 10.076505 11.420442 33 H 4.680959 5.300590 6.651193 7.248977 8.696901 34 H 3.901345 4.644094 6.322197 6.649148 8.022021 35 H 6.056221 7.133684 9.250436 8.982136 10.017375 36 H 1.083872 2.089337 4.481145 3.886018 4.940399 37 H 4.865924 3.510220 1.080508 2.234299 2.943579 38 H 6.239003 4.873075 2.723128 2.752429 2.168665 39 H 8.187883 6.904046 5.071016 4.664913 3.412208 40 H 6.967403 6.204206 5.926375 4.637631 3.412119 41 H 4.487682 3.784357 4.076300 2.677308 2.150840 42 H 2.713200 3.906628 6.133856 5.936171 7.128324 43 H 2.765466 3.474567 5.223682 5.385345 6.698799 26 27 28 29 30 26 C 0.000000 27 C 1.388647 0.000000 28 C 2.417776 1.405065 0.000000 29 C 2.794832 2.431359 1.405378 0.000000 30 C 2.420573 2.795545 2.418145 1.388256 0.000000 31 C 3.727503 2.458208 1.433076 2.460520 3.728994 32 H 12.561380 13.811776 14.033734 13.027472 11.698017 33 H 9.555729 10.908351 11.468684 10.770025 9.398781 34 H 9.039047 10.321600 10.698848 9.860737 8.511882 35 H 11.270900 12.297790 12.210714 11.067651 9.920926 36 H 6.274804 7.346490 7.334584 6.233500 4.932752 37 H 2.894084 4.230893 5.283611 5.315961 4.323577 38 H 1.084401 2.131881 3.392449 3.879107 3.410985 39 H 2.150231 1.084200 2.159874 3.413176 3.879734 40 H 3.879151 3.413045 2.159941 1.084330 2.149930 41 H 3.399111 3.878820 3.403049 2.148408 1.083327 42 H 8.339309 9.488687 9.597228 8.569180 7.281631 43 H 7.717798 8.967362 9.323675 8.503925 7.177221 31 32 33 34 35 31 C 0.000000 32 H 15.394579 0.000000 33 H 12.889574 4.169564 0.000000 34 H 12.088205 5.278425 3.877519 0.000000 35 H 13.419402 6.260963 7.391927 4.274598 0.000000 36 H 8.653646 6.855981 5.465360 4.526760 5.863251 37 H 6.619057 10.759516 7.263939 7.076194 10.179285 38 H 4.588203 12.561975 9.287249 8.957189 11.551201 39 H 2.678198 14.695799 11.626394 11.137491 13.266085 40 H 2.681357 13.367671 11.396511 10.371521 11.183108 41 H 4.606068 10.951980 8.969389 7.954663 9.058057 42 H 10.921357 4.594125 3.848855 4.532243 6.157701 43 H 10.699699 5.142692 2.790155 4.529302 7.271666 36 37 38 39 40 36 H 0.000000 37 H 5.558955 0.000000 38 H 6.633215 2.222771 0.000000 39 H 8.348883 4.673812 2.454603 0.000000 40 H 6.552404 6.340557 4.963392 4.307752 0.000000 41 H 4.119880 4.806337 4.304698 4.963017 2.480986 42 H 2.700595 7.109498 8.515537 10.423037 8.901673 43 H 3.316759 6.057791 7.685300 9.791917 9.030856 41 42 43 41 H 0.000000 42 H 6.539337 0.000000 43 H 6.661204 1.782311 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): 0.3101761 0.0577604 0.0546124 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 2787.1746594233 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000347 -0.000209 0.000127 Rot= 1.000000 0.000004 -0.000001 -0.000013 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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2478 1703. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795220 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 0.000002307 -0.000004262 -0.000002074 2 9 0.000000545 0.000001373 0.000002097 3 9 0.000005810 0.000004560 0.000005494 4 8 -0.000007270 -0.000005891 -0.000001822 5 1 0.000007000 0.000001275 0.000001555 6 7 -0.000006172 0.000000264 0.000003739 7 7 -0.000007360 0.000000840 -0.000002345 8 7 -0.000000388 0.000001852 0.000005914 9 7 -0.000000941 -0.000001716 0.000002051 10 7 -0.000000393 -0.000000104 0.000002236 11 6 0.000008051 0.000000208 0.000000196 12 6 0.000001436 -0.000003623 -0.000007099 13 6 0.000003907 -0.000000940 -0.000002706 14 6 0.000001391 0.000006250 -0.000005258 15 6 0.000001931 -0.000000408 0.000002436 16 6 -0.000000618 0.000000571 -0.000000290 17 6 -0.000002632 -0.000003673 -0.000002966 18 6 -0.000003012 0.000002364 -0.000000352 19 6 0.000004792 0.000000632 0.000003292 20 6 -0.000011332 -0.000004310 -0.000008369 21 6 -0.000002906 0.000002199 0.000007057 22 6 0.000000508 0.000003406 -0.000003224 23 6 -0.000001435 -0.000000559 0.000003493 24 6 0.000002471 0.000001341 -0.000005026 25 6 0.000000437 -0.000002985 0.000001728 26 6 0.000000093 -0.000000912 0.000000211 27 6 0.000000870 -0.000003281 0.000000520 28 6 -0.000001063 0.000001732 0.000003952 29 6 0.000000821 0.000000153 -0.000002209 30 6 0.000000730 0.000002718 0.000001865 31 6 0.000003494 -0.000002012 -0.000004172 32 1 -0.000001187 0.000000856 0.000000886 33 1 -0.000000164 0.000001257 -0.000000684 34 1 0.000000709 0.000001317 0.000001138 35 1 0.000000302 -0.000000411 0.000000581 36 1 -0.000000412 -0.000001238 -0.000001324 37 1 0.000000658 0.000001355 -0.000000613 38 1 -0.000000112 0.000001203 0.000000486 39 1 0.000000883 0.000000309 -0.000000866 40 1 0.000000698 -0.000001247 0.000000127 41 1 0.000000198 -0.000001013 0.000000646 42 1 -0.000000634 -0.000000921 -0.000000158 43 1 -0.000002011 0.000001468 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011332 RMS 0.000003067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009273 RMS 0.000001429 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= -1.39D-09 DEPred=-1.72D-09 R= 8.08D-01 Trust test= 8.08D-01 RLast= 9.13D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00127 0.00255 0.00598 0.00936 0.01083 Eigenvalues --- 0.01281 0.01466 0.01505 0.01624 0.01732 Eigenvalues --- 0.01755 0.01771 0.01947 0.02012 0.02018 Eigenvalues --- 0.02033 0.02083 0.02085 0.02093 0.02127 Eigenvalues --- 0.02130 0.02148 0.02159 0.02165 0.02205 Eigenvalues --- 0.02235 0.02271 0.02281 0.02347 0.02442 Eigenvalues --- 0.02446 0.02471 0.03476 0.04019 0.04626 Eigenvalues --- 0.05510 0.05824 0.06303 0.07144 0.07766 Eigenvalues --- 0.08002 0.08109 0.09522 0.12805 0.14041 Eigenvalues --- 0.15674 0.15813 0.15980 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16008 0.16073 0.16258 Eigenvalues --- 0.16585 0.17658 0.20205 0.22028 0.22552 Eigenvalues --- 0.22877 0.23024 0.23285 0.23616 0.23912 Eigenvalues --- 0.23969 0.24051 0.24547 0.24891 0.24978 Eigenvalues --- 0.25024 0.25121 0.25243 0.25782 0.26155 Eigenvalues --- 0.26411 0.27426 0.31257 0.32987 0.33940 Eigenvalues --- 0.34420 0.34623 0.35009 0.35072 0.35298 Eigenvalues --- 0.35372 0.35395 0.35511 0.35570 0.35744 Eigenvalues --- 0.35904 0.36087 0.36492 0.37339 0.38716 Eigenvalues --- 0.39120 0.39955 0.40751 0.41203 0.41896 Eigenvalues --- 0.43117 0.43748 0.44069 0.44812 0.45061 Eigenvalues --- 0.45622 0.46052 0.46088 0.47243 0.48104 Eigenvalues --- 0.48565 0.49892 0.50401 0.50706 0.51263 Eigenvalues --- 0.52422 0.53182 0.54579 0.54933 0.58828 Eigenvalues --- 0.63802 0.64954 1.26099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.21297955D-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: 1.41036 -0.41036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012878 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 3.38792 0.00000 -0.00000 0.00001 0.00000 3.38792 R2 3.22147 0.00000 0.00000 0.00000 0.00001 3.22148 R3 2.55518 -0.00000 0.00000 -0.00000 -0.00000 2.55518 R4 2.59830 0.00001 -0.00001 0.00001 0.00001 2.59831 R5 1.83085 -0.00001 0.00000 -0.00000 -0.00000 1.83085 R6 2.68563 0.00000 -0.00001 0.00000 -0.00001 2.68563 R7 2.57976 0.00000 -0.00000 -0.00000 -0.00000 2.57976 R8 2.49899 -0.00000 0.00000 -0.00001 -0.00000 2.49899 R9 2.57698 0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 0.00000 2.50153 R11 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R12 2.73692 -0.00000 0.00000 -0.00001 -0.00001 2.73691 R13 2.53850 0.00000 -0.00000 0.00000 -0.00000 2.53850 R14 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54772 R15 2.19882 0.00000 -0.00000 0.00000 0.00000 2.19882 R16 2.04323 -0.00000 0.00000 -0.00000 -0.00000 2.04323 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97814 -0.00000 0.00002 -0.00000 0.00002 2.97816 R22 2.80318 0.00000 -0.00000 0.00001 0.00000 2.80319 R23 2.64838 -0.00000 0.00000 -0.00000 0.00000 2.64838 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 -0.00000 0.00000 0.00000 2.60579 R29 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R30 2.58319 -0.00000 0.00000 -0.00000 -0.00000 2.58318 R31 2.61985 -0.00000 0.00000 -0.00000 0.00000 2.61985 R32 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64672 R34 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R35 2.78977 0.00000 0.00000 0.00000 0.00000 2.78977 R36 2.65547 0.00000 0.00000 -0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 -0.00000 -0.00000 -0.00000 2.62416 R39 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 -0.00000 0.00000 0.00000 2.65578 R43 2.70812 -0.00000 0.00000 -0.00000 -0.00000 2.70812 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90175 0.00000 0.00000 -0.00000 0.00000 1.90175 A3 1.78871 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91100 -0.00000 -0.00000 0.00000 0.00000 1.91100 A6 2.10968 -0.00000 0.00000 -0.00001 -0.00000 2.10968 A7 2.26218 0.00000 -0.00000 0.00000 0.00000 2.26218 A8 1.96590 0.00000 0.00000 -0.00000 0.00000 1.96590 A9 2.01268 0.00000 -0.00000 0.00000 0.00000 2.01269 A10 2.14951 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 -0.00000 -0.00000 1.92810 A13 2.21359 0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14149 -0.00000 0.00000 0.00000 0.00001 2.14149 A15 1.97207 -0.00000 0.00000 -0.00001 -0.00000 1.97206 A16 1.87478 0.00000 0.00000 0.00000 0.00001 1.87478 A17 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A18 1.91555 0.00000 -0.00000 0.00000 -0.00000 1.91555 A19 1.88073 -0.00000 0.00000 -0.00001 -0.00000 1.88072 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83187 -0.00000 0.00000 -0.00001 -0.00000 1.83186 A22 1.94659 0.00000 -0.00000 0.00000 -0.00000 1.94659 A23 1.95408 -0.00000 0.00001 0.00000 0.00001 1.95409 A24 1.93277 0.00000 -0.00000 0.00000 -0.00000 1.93277 A25 1.93778 0.00000 0.00001 0.00000 0.00001 1.93779 A26 1.86241 0.00000 -0.00002 0.00000 -0.00001 1.86240 A27 2.09781 -0.00000 -0.00001 -0.00000 -0.00001 2.09780 A28 2.11996 0.00000 0.00000 -0.00000 0.00000 2.11996 A29 2.06409 -0.00000 0.00001 -0.00000 0.00000 2.06409 A30 2.08164 0.00000 -0.00000 0.00000 -0.00000 2.08164 A31 2.13163 -0.00000 0.00000 -0.00001 -0.00000 2.13163 A32 2.06817 0.00000 -0.00000 0.00001 0.00000 2.06817 A33 2.06628 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 -0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 -0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 -0.00000 0.00000 -0.00000 2.15326 A39 2.12266 -0.00000 0.00000 -0.00000 0.00000 2.12266 A40 2.06236 -0.00000 0.00001 -0.00000 0.00000 2.06237 A41 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0.00000 0.00000 2.10532 A60 2.06957 -0.00000 -0.00000 -0.00000 -0.00000 2.06957 A61 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 -0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 -0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 0.00000 2.09477 A66 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.09857 0.00000 -0.00000 0.00000 0.00000 2.09857 A73 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 A74 3.14146 -0.00000 -0.00001 -0.00001 -0.00001 3.14145 D1 -0.00528 0.00000 -0.00002 0.00004 0.00002 -0.00526 D2 3.09057 0.00000 -0.00001 0.00002 0.00000 3.09058 D3 -0.00106 -0.00000 0.00002 -0.00004 -0.00002 -0.00107 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0.00000 0.00000 0.00001 0.00002 -3.13380 D41 1.98466 -0.00000 0.00001 -0.00002 -0.00000 1.98465 D42 -1.10062 -0.00000 0.00001 0.00000 0.00001 -1.10061 D43 -2.18761 0.00000 0.00001 -0.00001 0.00000 -2.18761 D44 1.01030 0.00000 0.00001 0.00001 0.00002 1.01031 D45 0.12323 0.00000 -0.00005 0.00005 -0.00000 0.12323 D46 -3.01196 -0.00000 -0.00003 0.00004 0.00000 -3.01196 D47 -1.91787 0.00000 -0.00006 0.00005 -0.00001 -1.91788 D48 1.23012 0.00000 -0.00005 0.00004 -0.00000 1.23012 D49 2.25760 0.00000 -0.00006 0.00005 -0.00001 2.25759 D50 -0.87760 0.00000 -0.00004 0.00004 0.00000 -0.87760 D51 -3.10765 0.00000 -0.00000 0.00001 0.00001 -3.10764 D52 -0.03051 0.00000 -0.00001 0.00001 -0.00000 -0.03052 D53 -0.02060 0.00000 0.00001 -0.00000 0.00000 -0.02060 D54 3.05654 0.00000 -0.00001 -0.00001 -0.00002 3.05652 D55 0.05700 0.00000 0.00000 -0.00001 -0.00000 0.05700 D56 -3.13047 -0.00000 0.00000 -0.00004 -0.00003 -3.13050 D57 -3.02933 0.00000 -0.00000 0.00001 0.00001 -3.02932 D58 0.06639 -0.00000 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0.00002 3.13893 D77 -3.12640 -0.00000 -0.00003 0.00000 -0.00003 -3.12643 D78 0.00521 -0.00000 -0.00001 -0.00001 -0.00002 0.00518 D79 -3.08304 -0.00000 -0.00015 -0.00007 -0.00022 -3.08327 D80 0.05831 -0.00000 -0.00015 -0.00007 -0.00022 0.05809 D81 0.06903 -0.00000 -0.00017 -0.00006 -0.00023 0.06881 D82 -3.07280 -0.00000 -0.00016 -0.00006 -0.00022 -3.07302 D83 -3.13923 -0.00000 -0.00000 -0.00000 -0.00000 -3.13923 D84 0.00774 -0.00000 -0.00002 -0.00001 -0.00002 0.00772 D85 0.00260 -0.00000 -0.00001 -0.00000 -0.00001 0.00259 D86 -3.13362 -0.00000 -0.00002 -0.00001 -0.00003 -3.13364 D87 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D88 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D89 -0.00237 0.00000 0.00001 0.00000 0.00001 -0.00236 D90 3.14009 0.00000 0.00001 0.00000 0.00001 3.14010 D91 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D93 3.13535 0.00000 0.00001 0.00001 0.00002 3.13538 D94 -0.00434 0.00000 0.00001 0.00000 0.00001 -0.00432 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13878 0.00000 0.00001 0.00000 0.00001 3.13879 D98 -0.00195 0.00000 0.00000 0.00000 0.00001 -0.00195 D99 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D100 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D102 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D103 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000807 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-1.116674D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176483 5.323978 7.730485 2 9 0 -0.344333 7.440647 1.384788 3 9 0 2.915897 10.183941 4.809490 4 8 0 2.686167 5.923169 5.016082 5 1 0 1.735363 5.739015 4.989320 6 7 0 5.235865 6.058983 1.637318 7 7 0 4.965881 8.136453 2.516416 8 7 0 4.761308 7.180970 3.467639 9 7 0 1.865312 7.709359 8.759115 10 7 0 -0.068007 9.174066 15.990689 11 6 0 5.245610 7.410537 1.445377 12 6 0 4.924229 5.954357 2.918215 13 6 0 4.394939 7.545556 4.820582 14 6 0 2.881906 7.326864 5.121238 15 6 0 1.988326 8.114381 4.089240 16 6 0 1.182074 7.417439 3.179118 17 6 0 0.432450 8.130691 2.250085 18 6 0 0.408057 9.531144 2.238119 19 6 0 1.238415 10.189924 3.120128 20 6 0 2.024716 9.510205 4.007990 21 6 0 2.527783 7.836983 6.468382 22 6 0 2.184014 7.111942 7.598935 23 6 0 1.745372 5.482398 9.372178 24 6 0 1.628085 6.826055 9.749633 25 6 0 1.266104 7.309316 11.096793 26 6 0 1.078676 6.425178 12.172803 27 6 0 0.735613 6.900146 13.431791 28 6 0 0.573698 8.280441 13.638627 29 6 0 0.761065 9.173391 12.569692 30 6 0 1.103656 8.688450 11.314815 31 6 0 0.219624 8.774294 14.936488 32 1 0 5.470665 7.871044 0.493360 33 1 0 4.804774 5.041754 3.482833 34 1 0 1.166215 6.335933 3.134708 35 1 0 -0.299338 10.041258 1.587144 36 1 0 2.528811 8.913100 6.597794 37 1 0 1.591204 4.604237 9.982556 38 1 0 1.204021 5.356518 12.037981 39 1 0 0.593757 6.210975 14.256660 40 1 0 0.636665 10.238661 12.729367 41 1 0 1.249090 9.371796 10.486876 42 1 0 4.648513 8.594486 4.955044 43 1 0 4.966271 6.935964 5.525102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148613 0.000000 3 F 5.718232 5.466566 0.000000 4 O 2.826091 4.967189 4.271960 0.000000 5 H 2.807282 4.495924 4.602539 0.968843 0.000000 6 N 6.857604 5.754248 5.697386 4.235026 4.857140 7 N 6.548074 5.473855 3.694974 4.042778 4.722203 8 N 5.319925 5.520260 3.771464 2.878533 3.681181 9 N 2.616285 7.702949 4.777742 4.227833 4.255642 10 N 9.385727 14.710997 11.616485 11.772672 11.665412 11 C 7.299031 5.590352 4.943338 4.638205 5.260736 12 C 5.577224 5.684910 5.049723 3.067725 3.808505 13 C 4.280712 5.854603 3.024693 2.364374 3.219535 14 C 3.364126 4.937876 2.874236 1.421173 1.962964 15 C 4.591341 3.634456 2.379544 2.479401 2.552742 16 C 5.107482 2.355859 3.649355 2.805277 2.529835 17 C 6.399537 1.352143 4.115082 4.195609 3.862785 18 C 7.140984 2.380008 3.650665 5.091595 4.869403 19 C 6.768515 3.615940 2.380740 4.888336 4.852981 20 C 5.603972 4.095930 1.374964 3.784256 3.907506 21 C 2.833991 5.852269 2.900132 2.407685 2.686452 22 C 1.792812 6.716860 4.213530 2.887294 2.982668 23 C 1.704732 8.485282 6.655281 4.478275 4.390376 24 C 2.575642 8.616193 6.110554 4.933685 4.884029 25 C 4.012778 9.845496 7.107423 6.396329 6.323549 26 C 4.706592 10.928741 8.468887 7.352190 7.245998 27 C 6.088128 12.107382 9.480560 8.693866 8.580387 28 C 6.798215 12.316842 9.330748 9.185180 9.089490 29 C 6.343446 11.372176 8.116972 8.445531 8.378916 30 C 5.031705 10.112325 6.916644 7.058694 7.007861 31 C 8.225597 13.628838 10.574170 10.612596 10.509830 32 H 8.349561 5.898651 5.523162 5.657090 6.221872 33 H 5.003010 6.055557 5.636485 2.759753 3.489549 34 H 4.813093 2.562102 4.546806 2.453609 2.029735 35 H 8.131608 2.608859 4.554295 6.134290 5.850137 36 H 3.780069 6.131761 2.227757 3.386187 3.645759 37 H 2.435653 9.258139 7.723246 5.253988 5.122589 38 H 4.416023 10.965013 8.859210 7.198952 7.079001 39 H 6.773680 12.964459 10.508368 9.478887 9.349310 40 H 7.177324 11.725643 8.241501 9.072966 9.020105 41 H 4.984233 9.440145 5.972481 6.624787 6.607320 42 H 4.950780 6.245524 2.355740 3.315187 4.079378 43 H 3.904501 6.752734 3.907108 2.546317 3.486906 6 7 8 9 10 6 N 0.000000 7 N 2.271913 0.000000 8 N 2.198666 1.363680 0.000000 9 N 8.050115 6.983353 6.055221 0.000000 10 N 15.615827 14.421258 13.569138 7.627500 0.000000 11 C 1.365150 1.323755 2.092078 8.062658 15.585591 12 C 1.322407 2.219171 1.353879 6.822984 14.358917 13 C 3.612509 2.446285 1.448311 4.683790 12.138420 14 C 4.391622 3.432707 2.507554 3.796566 11.413111 15 C 4.558848 3.367506 2.991166 4.689020 12.124188 16 C 4.544862 3.908113 3.598622 5.629245 12.991720 17 C 5.266902 4.541251 4.596022 6.678179 13.789245 18 C 5.977005 4.774554 5.097630 6.925740 13.765439 19 C 5.936582 4.298280 4.646003 6.192283 12.976519 20 C 5.276598 3.572454 3.634040 5.083468 12.168712 21 C 5.816715 4.653175 3.797822 2.388014 9.959932 22 C 6.779631 5.883911 4.869787 1.343315 8.930033 23 C 8.505530 8.026030 6.844312 2.312917 7.792396 24 C 8.911460 8.073255 7.028976 1.348195 6.880456 25 C 10.334602 9.380585 8.392671 2.446186 5.404384 26 C 11.331935 10.549153 9.482241 3.731110 4.842264 27 C 12.651854 11.771534 10.750321 4.874931 3.516316 28 C 13.065300 11.958911 11.054135 5.079768 2.596642 29 C 12.216389 10.946418 10.139974 4.228860 3.520026 30 C 10.846345 9.624620 8.788009 2.840836 4.844833 31 C 14.470781 13.311347 12.437848 6.480919 1.163568 32 H 2.155769 2.101906 3.134601 9.019280 16.508845 33 H 2.150934 3.246087 2.139712 6.602703 14.045157 34 H 4.345219 4.249897 3.708049 5.831722 13.223258 35 H 6.819054 5.675769 6.109635 7.846058 14.431481 36 H 6.330911 4.816651 4.216893 2.561353 9.748746 37 H 9.221867 8.922345 7.689816 3.348690 7.728776 38 H 11.176896 10.608479 9.456938 4.089515 5.640535 39 H 13.446934 12.675025 11.606565 5.838237 3.496383 40 H 12.714398 11.290074 10.589702 4.865168 3.502305 41 H 10.255914 8.880813 8.148932 2.475598 5.662667 42 H 4.216760 2.501484 2.055025 4.795895 12.015278 43 H 3.994576 3.239346 2.082113 4.546749 11.827154 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483371 2.535953 0.000000 14 C 4.371046 3.302751 1.558040 0.000000 15 C 4.253857 3.828384 2.578801 1.575972 0.000000 16 C 4.417944 4.026463 3.610169 2.582531 1.401461 17 C 4.932817 5.035763 4.759323 3.858691 2.409047 18 C 5.341098 5.801012 5.148485 4.392169 2.816223 19 C 5.156296 5.618365 4.455095 3.860391 2.410275 20 C 4.620578 4.715807 3.184040 2.596358 1.398660 21 C 5.727042 4.678773 2.507279 1.483382 2.455256 22 C 6.879593 5.545982 3.577074 2.583066 3.655289 23 C 8.877137 7.209821 5.656311 4.771191 5.907267 24 C 9.076826 7.634965 5.698132 4.821298 5.816322 25 C 10.440141 9.061287 7.016855 6.190184 7.090524 26 C 11.550408 10.032813 8.142973 7.334115 8.308120 27 C 12.816968 11.356685 9.378707 8.593832 9.504047 28 C 13.086589 11.801059 9.638457 8.875981 9.655026 29 C 12.123084 10.992958 8.712267 7.961601 8.633988 30 C 10.779362 9.621587 7.369791 6.586083 7.302133 31 C 14.461342 13.210761 11.012475 10.272387 11.010294 32 H 1.081228 3.138823 4.470792 5.330578 5.011612 33 H 3.155423 1.079772 2.868198 3.406393 4.212023 34 H 4.544235 3.783536 3.837971 2.805681 2.179420 35 H 6.138992 6.764625 6.222530 5.475223 3.899582 36 H 6.015487 5.294476 2.917378 2.195686 2.687549 37 H 9.701208 7.926966 6.569496 5.719356 6.870953 38 H 11.522009 9.867496 8.189304 7.385045 8.450055 39 H 13.682384 12.139982 10.260101 9.483500 10.437634 40 H 12.512757 11.532440 9.161132 8.450048 8.999520 41 H 10.078066 9.081308 6.733380 5.969749 6.561807 42 H 3.751803 3.345889 1.087490 2.180684 2.838435 43 H 4.116722 2.785889 1.092873 2.158816 3.509776 16 17 18 19 20 16 C 0.000000 17 C 1.390600 0.000000 18 C 2.439739 1.400716 0.000000 19 C 2.773685 2.376341 1.378922 0.000000 20 C 2.403486 2.743829 2.397179 1.366962 0.000000 21 C 3.578577 4.719186 5.025788 4.290642 3.017661 22 C 4.542246 5.719793 6.143689 5.516144 4.321103 23 C 6.512733 7.711124 8.311170 7.842572 6.713850 24 C 6.612135 7.705507 8.076436 7.444313 6.350468 25 C 7.918859 8.923782 9.173269 8.480911 7.461269 26 C 9.048848 10.088940 10.430469 9.805598 8.779326 27 C 10.275418 11.253297 11.503379 10.835397 9.863175 28 C 10.512670 11.390402 11.470103 10.711059 9.816667 29 C 9.562610 10.377355 10.343790 9.516063 8.661005 30 C 8.234755 9.106643 9.142232 8.332196 7.410353 31 C 11.874473 12.704501 12.722299 11.944384 11.100991 32 H 5.080460 5.342014 5.606257 5.494457 5.187874 33 H 4.342819 5.493488 6.405860 6.273286 5.288814 34 H 1.082533 2.131226 3.404122 3.854695 3.402300 35 H 3.407842 2.150643 1.088298 2.176425 3.397608 36 H 3.967121 4.889731 4.887365 3.922953 2.705131 37 H 7.373484 8.577278 9.254758 8.855353 7.742861 38 H 9.095457 10.202660 10.681683 10.143525 9.077853 39 H 11.158567 12.160147 12.470097 11.843562 10.861298 40 H 9.973166 10.691146 10.517563 9.628185 8.861138 41 H 7.564875 8.369706 8.293053 7.412046 6.526617 42 H 4.068852 5.030616 5.122545 4.188210 2.935943 43 H 4.478349 5.719147 6.190035 5.501733 4.192981 21 22 23 24 25 21 C 0.000000 22 C 1.386367 0.000000 23 C 3.819459 2.447899 0.000000 24 C 3.549371 2.239707 1.400586 0.000000 25 C 4.826226 3.621674 2.557660 1.476283 0.000000 26 C 6.052563 4.755384 3.029326 2.516805 1.405214 27 C 7.251110 6.013728 4.417021 3.789496 2.429209 28 C 7.444965 6.358961 5.234926 4.283835 2.807744 29 C 6.491014 5.566218 4.981605 3.770205 2.428842 30 C 5.122602 4.178555 3.803210 2.488642 1.405679 31 C 8.826945 7.775726 6.642742 5.716893 4.240818 32 H 6.660526 7.865591 9.920527 10.076508 11.420450 33 H 4.680971 5.300599 6.651202 7.248990 8.696919 34 H 3.901333 4.644075 6.322182 6.649118 8.021985 35 H 6.056230 7.133692 9.250449 8.982133 10.017362 36 H 1.083871 2.089340 4.481150 3.886020 4.940400 37 H 4.865927 3.510222 1.080507 2.234298 2.943581 38 H 6.239029 4.873092 2.723125 2.752436 2.168665 39 H 8.187895 6.904054 5.071016 4.664917 3.412208 40 H 6.967376 6.204192 5.926381 4.637631 3.412119 41 H 4.487650 3.784340 4.076305 2.677305 2.150840 42 H 2.713208 3.906642 6.133872 5.936195 7.128354 43 H 2.765473 3.474580 5.223700 5.385372 6.698834 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417777 1.405066 0.000000 29 C 2.794830 2.431359 1.405378 0.000000 30 C 2.420572 2.795545 2.418145 1.388255 0.000000 31 C 3.727502 2.458208 1.433074 2.460520 3.728993 32 H 12.561429 13.811820 14.033743 13.027442 11.697984 33 H 9.555796 10.908412 11.468707 10.770005 9.398756 34 H 9.038959 10.321515 10.698808 9.860742 8.511898 35 H 11.270809 12.297698 12.210688 11.067701 9.920992 36 H 6.274821 7.346500 7.334579 6.233478 4.932730 37 H 2.894078 4.230893 5.283621 5.315974 4.323588 38 H 1.084400 2.131878 3.392448 3.879105 3.410985 39 H 2.150230 1.084200 2.159874 3.413175 3.879733 40 H 3.879149 3.413044 2.159941 1.084330 2.149929 41 H 3.399110 3.878818 3.403049 2.148407 1.083326 42 H 8.339404 9.488772 9.597257 8.569144 7.281588 43 H 7.717916 8.967468 9.323712 8.503887 7.177171 31 32 33 34 35 31 C 0.000000 32 H 15.394585 0.000000 33 H 12.889595 4.169562 0.000000 34 H 12.088161 5.278407 3.877525 0.000000 35 H 13.419370 6.260920 7.391930 4.274603 0.000000 36 H 8.653637 6.855983 5.465373 4.526745 5.863257 37 H 6.619066 10.759512 7.263942 7.076186 10.179307 38 H 4.588199 12.562061 9.287359 8.957061 11.551055 39 H 2.678198 14.695867 11.626482 11.137376 13.265946 40 H 2.681357 13.367612 11.396463 10.371557 11.183211 41 H 4.606067 10.951910 8.969323 7.954729 9.058203 42 H 10.921382 4.594120 3.848861 4.532227 6.157688 43 H 10.699734 5.142686 2.790156 4.529288 7.271658 36 37 38 39 40 36 H 0.000000 37 H 5.558959 0.000000 38 H 6.633248 2.222748 0.000000 39 H 8.348901 4.673807 2.454599 0.000000 40 H 6.552368 6.340572 4.963390 4.307751 0.000000 41 H 4.119836 4.806350 4.304697 4.963015 2.480985 42 H 2.700606 7.109508 8.515688 10.423158 8.901592 43 H 3.316767 6.057799 7.685491 9.792068 9.030767 41 42 43 41 H 0.000000 42 H 6.539224 0.000000 43 H 6.661075 1.782311 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): 0.3101757 0.0577604 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 2787.1751864423 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000197 -0.000105 0.000057 Rot= 1.000000 0.000002 -0.000001 -0.000007 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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3427 2720. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 5.77D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795220 A.U. after 6 cycles NFock= 6 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 -0.000000242 -0.000003260 -0.000000903 2 9 0.000000371 0.000000974 0.000001674 3 9 0.000004172 0.000003309 0.000004999 4 8 -0.000006684 -0.000006490 -0.000001199 5 1 0.000005619 0.000000994 0.000001181 6 7 -0.000000060 -0.000000302 0.000002929 7 7 -0.000000142 -0.000000461 -0.000001132 8 7 -0.000002069 0.000000896 0.000004948 9 7 -0.000000944 -0.000001775 0.000001042 10 7 0.000000247 -0.000000066 0.000001868 11 6 -0.000000472 0.000001629 -0.000001975 12 6 -0.000000046 -0.000001881 -0.000005965 13 6 0.000002292 -0.000000946 -0.000001390 14 6 -0.000000955 0.000009498 -0.000004998 15 6 0.000003692 -0.000003649 0.000003748 16 6 -0.000000816 0.000001613 -0.000000748 17 6 -0.000001924 -0.000002760 -0.000002729 18 6 -0.000002168 0.000001829 -0.000000172 19 6 0.000003523 0.000000426 0.000003952 20 6 -0.000008774 -0.000002332 -0.000008796 21 6 -0.000001950 -0.000000287 0.000005165 22 6 0.000002438 0.000003736 -0.000002635 23 6 0.000000880 -0.000000636 0.000001404 24 6 0.000000611 0.000001539 -0.000002772 25 6 0.000000300 -0.000002146 0.000001659 26 6 0.000000447 -0.000001047 -0.000000762 27 6 0.000000631 -0.000001925 0.000001235 28 6 -0.000000262 0.000000710 0.000002562 29 6 0.000000692 0.000000616 -0.000001307 30 6 0.000000883 0.000001408 0.000001180 31 6 0.000002135 -0.000001878 -0.000002973 32 1 -0.000000884 0.000000607 0.000000369 33 1 -0.000000434 0.000001441 -0.000000154 34 1 0.000000017 0.000000895 0.000001593 35 1 -0.000000211 -0.000000358 0.000000621 36 1 -0.000000765 -0.000000589 -0.000001154 37 1 0.000000707 0.000000642 -0.000000435 38 1 -0.000000015 0.000000779 0.000000478 39 1 0.000000881 0.000000079 -0.000000667 40 1 0.000000674 -0.000001111 0.000000160 41 1 0.000000168 -0.000000694 0.000000503 42 1 -0.000000174 -0.000000469 -0.000000271 43 1 -0.000001390 0.000001441 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009498 RMS 0.000002499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007311 RMS 0.000001107 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= -1.57D-09 DEPred=-1.12D-09 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.83D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00114 0.00265 0.00471 0.00932 0.01086 Eigenvalues --- 0.01296 0.01461 0.01504 0.01617 0.01733 Eigenvalues --- 0.01755 0.01774 0.01947 0.02012 0.02018 Eigenvalues --- 0.02036 0.02083 0.02088 0.02126 0.02128 Eigenvalues --- 0.02130 0.02150 0.02159 0.02165 0.02209 Eigenvalues --- 0.02237 0.02276 0.02317 0.02372 0.02440 Eigenvalues --- 0.02447 0.02597 0.03559 0.04341 0.04661 Eigenvalues --- 0.05510 0.06290 0.06653 0.06981 0.07781 Eigenvalues --- 0.07994 0.08165 0.09494 0.12800 0.13966 Eigenvalues --- 0.15681 0.15793 0.15985 0.15992 0.16001 Eigenvalues --- 0.16002 0.16008 0.16013 0.16067 0.16227 Eigenvalues --- 0.16698 0.17653 0.20074 0.21997 0.22349 Eigenvalues --- 0.22917 0.23199 0.23616 0.23739 0.23897 Eigenvalues --- 0.24029 0.24171 0.24543 0.24937 0.24997 Eigenvalues --- 0.25046 0.25075 0.25428 0.25782 0.25945 Eigenvalues --- 0.26483 0.27920 0.31169 0.32892 0.34023 Eigenvalues --- 0.34349 0.34719 0.35009 0.35074 0.35331 Eigenvalues --- 0.35382 0.35396 0.35533 0.35569 0.35709 Eigenvalues --- 0.35907 0.36033 0.36467 0.37110 0.38711 Eigenvalues --- 0.38912 0.40589 0.40865 0.41218 0.41913 Eigenvalues --- 0.43227 0.43796 0.44286 0.44620 0.44943 Eigenvalues --- 0.45403 0.46068 0.46156 0.46366 0.48237 Eigenvalues --- 0.48806 0.49973 0.50397 0.50750 0.51102 Eigenvalues --- 0.52439 0.53196 0.54484 0.54934 0.58195 Eigenvalues --- 0.59235 0.65085 1.25894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.11381760D-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= 1.13579989D-03 Quartic linear search produced a step of 0.50404. Iteration 1 RMS(Cart)= 0.00017659 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 3.38792 0.00000 0.00000 0.00001 0.00001 3.38793 R2 3.22148 0.00000 0.00000 0.00001 0.00001 3.22149 R3 2.55518 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59831 0.00001 0.00000 0.00001 0.00002 2.59832 R5 1.83085 -0.00001 -0.00000 -0.00000 -0.00001 1.83084 R6 2.68563 0.00001 -0.00000 0.00000 0.00000 2.68563 R7 2.57976 0.00000 -0.00000 -0.00000 -0.00000 2.57976 R8 2.49899 -0.00000 -0.00000 -0.00000 -0.00001 2.49898 R9 2.57698 0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50154 R11 2.55846 0.00000 0.00000 0.00000 0.00001 2.55847 R12 2.73691 -0.00000 -0.00000 -0.00001 -0.00001 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53849 R14 2.54772 -0.00000 -0.00000 -0.00000 -0.00000 2.54772 R15 2.19882 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04323 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97816 -0.00000 0.00001 0.00000 0.00001 2.97817 R22 2.80319 0.00000 0.00000 0.00000 0.00001 2.80319 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64308 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58318 -0.00000 -0.00000 -0.00001 -0.00001 2.58318 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R33 2.64672 -0.00000 -0.00000 -0.00000 -0.00000 2.64672 R34 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R35 2.78977 0.00000 0.00000 0.00000 0.00001 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 -0.00000 -0.00000 -0.00000 2.62416 R39 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70812 -0.00000 -0.00000 -0.00000 -0.00001 2.70811 R44 2.62342 -0.00000 -0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 -0.00000 -0.00000 -0.00000 1.54984 A2 1.90175 0.00000 0.00000 0.00000 0.00000 1.90176 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A6 2.10968 -0.00000 -0.00000 -0.00000 -0.00000 2.10968 A7 2.26218 0.00000 0.00000 0.00001 0.00001 2.26218 A8 1.96590 0.00000 0.00000 0.00000 0.00000 1.96590 A9 2.01269 -0.00000 0.00000 -0.00000 0.00000 2.01269 A10 2.14952 0.00000 0.00000 0.00000 0.00001 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00001 2.12096 A12 1.92810 0.00000 -0.00000 0.00000 0.00000 1.92810 A13 2.21359 0.00000 -0.00000 -0.00000 -0.00000 2.21358 A14 2.14149 -0.00000 0.00000 -0.00000 0.00000 2.14149 A15 1.97206 0.00000 -0.00000 -0.00000 -0.00000 1.97206 A16 1.87478 -0.00000 0.00000 0.00001 0.00001 1.87479 A17 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A18 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88072 -0.00000 -0.00000 -0.00001 -0.00001 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 0.00000 1.91389 A21 1.83186 -0.00000 -0.00000 -0.00001 -0.00001 1.83186 A22 1.94659 0.00000 -0.00000 -0.00000 -0.00000 1.94659 A23 1.95409 -0.00000 0.00000 -0.00000 0.00000 1.95409 A24 1.93277 0.00000 -0.00000 0.00001 0.00001 1.93277 A25 1.93779 0.00000 0.00001 0.00001 0.00001 1.93780 A26 1.86240 0.00000 -0.00001 -0.00000 -0.00001 1.86239 A27 2.09780 0.00000 -0.00000 -0.00000 -0.00001 2.09779 A28 2.11996 0.00000 0.00000 0.00000 0.00001 2.11997 A29 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 A30 2.08164 0.00000 -0.00000 -0.00000 -0.00000 2.08164 A31 2.13163 -0.00000 -0.00000 -0.00001 -0.00001 2.13162 A32 2.06817 0.00000 0.00000 0.00001 0.00001 2.06818 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 -0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 -0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 -0.00000 -0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15326 0.00000 -0.00000 -0.00000 -0.00000 2.15326 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A41 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10341 A42 2.11648 0.00000 -0.00000 0.00000 0.00000 2.11649 A43 2.23945 -0.00000 -0.00000 -0.00001 -0.00001 2.23944 A44 2.03715 0.00000 -0.00000 -0.00000 -0.00000 2.03715 A45 2.00656 0.00000 0.00000 0.00001 0.00001 2.00658 A46 1.95969 -0.00000 0.00000 -0.00000 -0.00000 1.95969 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13004 0.00000 -0.00000 0.00000 0.00000 2.13004 A49 1.94966 0.00000 -0.00000 -0.00000 -0.00000 1.94965 A50 2.09968 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A51 2.23383 -0.00000 0.00000 0.00000 0.00000 2.23383 A52 1.99963 0.00000 0.00000 0.00000 0.00000 1.99963 A53 2.09337 0.00000 -0.00000 -0.00000 -0.00000 2.09337 A54 2.19014 -0.00000 0.00000 -0.00000 -0.00000 2.19014 A55 2.12409 0.00000 0.00000 0.00000 0.00001 2.12410 A56 2.08408 -0.00000 -0.00000 -0.00000 -0.00000 2.08408 A57 2.07501 -0.00000 -0.00000 -0.00000 -0.00000 2.07501 A58 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A59 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A60 2.06957 -0.00000 -0.00000 -0.00000 -0.00001 2.06956 A61 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 -0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 -0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09765 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 -0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14050 -0.00000 -0.00000 -0.00000 -0.00001 3.14049 A74 3.14145 -0.00000 -0.00001 -0.00001 -0.00002 3.14143 D1 -0.00526 -0.00000 0.00001 -0.00002 -0.00001 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00002 -0.00002 3.09056 D3 -0.00107 0.00000 -0.00001 0.00002 0.00001 -0.00106 D4 3.13336 0.00000 0.00001 0.00003 0.00004 3.13340 D5 -2.91587 -0.00000 -0.00002 -0.00008 -0.00010 -2.91597 D6 -0.82212 -0.00000 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-0.00001 -0.00001 2.85536 D25 0.78058 -0.00000 -0.00001 -0.00001 -0.00002 0.78056 D26 0.01040 0.00000 -0.00001 0.00001 0.00001 0.01040 D27 -3.08732 0.00000 -0.00000 0.00001 0.00001 -3.08731 D28 -0.01151 -0.00000 0.00000 0.00000 0.00001 -0.01151 D29 3.13946 -0.00000 0.00000 -0.00001 -0.00001 3.13945 D30 1.12468 0.00000 -0.00001 -0.00007 -0.00007 1.12461 D31 -0.97824 0.00000 -0.00000 -0.00007 -0.00007 -0.97831 D32 -3.04389 -0.00000 -0.00000 -0.00007 -0.00007 -3.04396 D33 -3.06660 0.00000 -0.00000 -0.00006 -0.00006 -3.06666 D34 1.11366 0.00000 -0.00000 -0.00006 -0.00006 1.11360 D35 -0.95198 -0.00000 0.00000 -0.00006 -0.00006 -0.95204 D36 -0.98335 0.00000 -0.00000 -0.00006 -0.00007 -0.98341 D37 -3.08627 -0.00000 -0.00000 -0.00006 -0.00006 -3.08634 D38 1.13127 -0.00000 0.00000 -0.00006 -0.00006 1.13120 D39 -0.04854 -0.00000 0.00000 0.00002 0.00002 -0.04852 D40 -3.13380 -0.00000 0.00001 0.00002 0.00002 -3.13378 D41 1.98465 -0.00000 -0.00000 0.00002 0.00001 1.98467 D42 -1.10061 -0.00000 0.00001 0.00001 0.00002 -1.10059 D43 -2.18761 0.00000 0.00000 0.00002 0.00003 -2.18759 D44 1.01031 0.00000 0.00001 0.00002 0.00003 1.01034 D45 0.12323 0.00000 -0.00000 0.00004 0.00004 0.12327 D46 -3.01196 0.00000 0.00000 0.00004 0.00004 -3.01192 D47 -1.91788 0.00000 -0.00000 0.00004 0.00004 -1.91784 D48 1.23012 0.00000 -0.00000 0.00004 0.00004 1.23016 D49 2.25759 0.00000 -0.00000 0.00003 0.00003 2.25762 D50 -0.87760 0.00000 0.00000 0.00003 0.00003 -0.87756 D51 -3.10764 0.00000 0.00001 0.00001 0.00001 -3.10762 D52 -0.03052 0.00000 -0.00000 0.00001 0.00000 -0.03051 D53 -0.02060 0.00000 0.00000 0.00001 0.00001 -0.02059 D54 3.05652 0.00000 -0.00001 0.00001 0.00000 3.05652 D55 0.05700 -0.00000 -0.00000 -0.00003 -0.00003 0.05697 D56 -3.13050 0.00000 -0.00002 -0.00001 -0.00003 -3.13053 D57 -3.02932 -0.00000 0.00001 -0.00003 -0.00002 -3.02934 D58 0.06637 -0.00000 -0.00001 -0.00002 -0.00003 0.06634 D59 -3.13593 0.00000 0.00000 0.00001 0.00001 -3.13592 D60 -0.05542 -0.00000 0.00001 -0.00000 0.00000 -0.05542 D61 0.06778 -0.00000 0.00001 0.00001 0.00002 0.06780 D62 -3.13489 -0.00000 0.00001 0.00000 0.00001 -3.13488 D63 -3.11848 -0.00000 0.00000 -0.00001 -0.00001 -3.11849 D64 0.08816 -0.00000 -0.00000 -0.00002 -0.00002 0.08814 D65 0.08495 0.00000 -0.00000 -0.00000 -0.00000 0.08495 D66 -2.99159 0.00000 -0.00001 -0.00000 -0.00001 -2.99161 D67 -0.03870 -0.00000 -0.00001 -0.00001 -0.00001 -0.03872 D68 3.03477 -0.00000 -0.00000 -0.00000 -0.00000 3.03477 D69 3.05812 0.00000 -0.00000 0.00003 0.00003 3.05814 D70 -0.03650 0.00000 0.00001 0.00001 0.00003 -0.03647 D71 0.06696 -0.00000 0.00002 0.00001 0.00003 0.06699 D72 -3.12459 -0.00000 0.00001 0.00001 0.00002 -3.12457 D73 -3.08095 -0.00000 0.00002 0.00001 0.00003 -3.08092 D74 0.01069 -0.00000 0.00001 0.00001 0.00002 0.01071 D75 0.00732 -0.00000 0.00001 -0.00002 -0.00002 0.00731 D76 3.13893 -0.00000 0.00001 -0.00000 0.00000 3.13894 D77 -3.12643 -0.00000 -0.00001 -0.00003 -0.00004 -3.12647 D78 0.00518 -0.00000 -0.00001 -0.00001 -0.00002 0.00516 D79 -3.08327 -0.00000 -0.00011 -0.00022 -0.00033 -3.08359 D80 0.05809 -0.00000 -0.00011 -0.00021 -0.00032 0.05777 D81 0.06881 -0.00000 -0.00011 -0.00024 -0.00035 0.06846 D82 -3.07302 -0.00000 -0.00011 -0.00023 -0.00034 -3.07337 D83 -3.13923 -0.00000 -0.00000 -0.00001 -0.00001 -3.13924 D84 0.00772 -0.00000 -0.00001 -0.00002 -0.00004 0.00768 D85 0.00259 -0.00000 -0.00000 -0.00001 -0.00001 0.00258 D86 -3.13364 -0.00000 -0.00001 -0.00003 -0.00004 -3.13369 D87 3.13946 0.00000 0.00000 0.00001 0.00001 3.13946 D88 -0.00127 0.00000 0.00000 0.00000 0.00001 -0.00126 D89 -0.00236 0.00000 0.00000 0.00001 0.00001 -0.00235 D90 3.14010 0.00000 0.00000 0.00001 0.00001 3.14011 D91 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D93 3.13538 0.00000 0.00001 0.00002 0.00003 3.13541 D94 -0.00432 0.00000 0.00001 0.00002 0.00002 -0.00430 D95 -0.00092 0.00000 0.00000 0.00000 0.00001 -0.00091 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13879 0.00000 0.00001 0.00001 0.00001 3.13880 D98 -0.00195 0.00000 0.00000 0.00001 0.00001 -0.00193 D99 0.00114 -0.00000 -0.00000 -0.00000 -0.00001 0.00114 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D103 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00001 -3.14052 D106 0.00019 -0.00000 -0.00000 -0.00000 -0.00001 0.00019 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000979 0.000006 NO RMS Displacement 0.000177 0.000004 NO Predicted change in Energy=-1.238862D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176676 5.324012 7.730489 2 9 0 -0.344404 7.440565 1.384825 3 9 0 2.915788 10.184016 4.809450 4 8 0 2.686206 5.923228 5.016072 5 1 0 1.735412 5.739029 4.989407 6 7 0 5.235954 6.058901 1.637419 7 7 0 4.965841 8.136421 2.516361 8 7 0 4.761306 7.180997 3.467650 9 7 0 1.865278 7.709376 8.759098 10 7 0 -0.068056 9.174005 15.990681 11 6 0 5.245628 7.410441 1.445379 12 6 0 4.924289 5.954350 2.918311 13 6 0 4.394918 7.545668 4.820560 14 6 0 2.881895 7.326932 5.121225 15 6 0 1.988275 8.114414 4.089227 16 6 0 1.182029 7.417430 3.179133 17 6 0 0.432383 8.130643 2.250087 18 6 0 0.407968 9.531097 2.238082 19 6 0 1.238323 10.189916 3.120067 20 6 0 2.024628 9.510235 4.007949 21 6 0 2.527745 7.837044 6.468368 22 6 0 2.184038 7.111981 7.598925 23 6 0 1.745566 5.482410 9.372190 24 6 0 1.628140 6.826059 9.749624 25 6 0 1.266127 7.309302 11.096786 26 6 0 1.078405 6.425134 12.172721 27 6 0 0.735328 6.900092 13.431707 28 6 0 0.573689 8.280410 13.638621 29 6 0 0.761340 9.173389 12.569760 30 6 0 1.103943 8.688458 11.314885 31 6 0 0.219603 8.774249 14.936481 32 1 0 5.470678 7.870896 0.493336 33 1 0 4.804871 5.041780 3.482989 34 1 0 1.166206 6.335924 3.134756 35 1 0 -0.299434 10.041182 1.587093 36 1 0 2.528699 8.913161 6.597765 37 1 0 1.591522 4.604243 9.982588 38 1 0 1.203503 5.356454 12.037838 39 1 0 0.593241 6.210896 14.256515 40 1 0 0.637150 10.238674 12.729492 41 1 0 1.249593 9.371825 10.487002 42 1 0 4.648449 8.594616 4.954956 43 1 0 4.966261 6.936144 5.525128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148643 0.000000 3 F 5.718251 5.466574 0.000000 4 O 2.826082 4.967179 4.271969 0.000000 5 H 2.807220 4.495984 4.602563 0.968840 0.000000 6 N 6.857459 5.754407 5.697501 4.234964 4.857154 7 N 6.547994 5.473873 3.695080 4.042711 4.722194 8 N 5.319822 5.520309 3.771537 2.878478 3.681175 9 N 2.616288 7.702912 4.777775 4.227823 4.255549 10 N 9.385736 14.710955 11.616513 11.772661 11.665315 11 C 7.298922 5.590442 4.943465 4.638135 5.260739 12 C 5.577074 5.685028 5.049807 3.067667 3.808509 13 C 4.280659 5.854613 3.024703 2.364367 3.219538 14 C 3.364117 4.937874 2.874245 1.421174 1.962966 15 C 4.591365 3.634454 2.379549 2.479405 2.552787 16 C 5.107501 2.355859 3.649363 2.805269 2.529893 17 C 6.399574 1.352140 4.115092 4.195602 3.862846 18 C 7.141038 2.380008 3.650671 5.091593 4.869464 19 C 6.768569 3.615940 2.380743 4.888336 4.853033 20 C 5.604007 4.095928 1.374973 3.784260 3.907545 21 C 2.833995 5.852251 2.900149 2.407689 2.686408 22 C 1.792818 6.716846 4.213553 2.887288 2.982590 23 C 1.704737 8.485302 6.655308 4.478269 4.390301 24 C 2.575644 8.616171 6.110584 4.933672 4.883934 25 C 4.012784 9.845467 7.107459 6.396320 6.323453 26 C 4.706601 10.928594 8.468939 7.352180 7.245853 27 C 6.088136 12.107241 9.480606 8.693854 8.580248 28 C 6.798226 12.316808 9.330778 9.185172 9.089396 29 C 6.343454 11.372251 8.116984 8.445522 8.378865 30 C 5.031714 10.112419 6.916658 7.058689 7.007820 31 C 8.225605 13.628800 10.574196 10.612585 10.509734 32 H 8.349458 5.898739 5.523298 5.657016 6.221875 33 H 5.002831 6.055699 5.636552 2.759716 3.489560 34 H 4.813084 2.562115 4.546807 2.453583 2.029781 35 H 8.131675 2.608859 4.554298 6.134288 5.850202 36 H 3.780076 6.131721 2.227775 3.386187 3.645714 37 H 2.435656 9.258189 7.723271 5.253983 5.122529 38 H 4.416036 10.964771 8.859282 7.198947 7.078818 39 H 6.773687 12.964245 10.508423 9.478873 9.349144 40 H 7.177331 11.725798 8.241496 9.072957 9.020083 41 H 4.984239 9.440350 5.972476 6.624783 6.607327 42 H 4.950767 6.245498 2.355733 3.315184 4.079381 43 H 3.904404 6.752756 3.907084 2.546328 3.486900 6 7 8 9 10 6 N 0.000000 7 N 2.271913 0.000000 8 N 2.198666 1.363679 0.000000 9 N 8.050083 6.983382 6.055211 0.000000 10 N 15.615778 14.421304 13.569124 7.627497 0.000000 11 C 1.365149 1.323755 2.092078 8.062668 15.585609 12 C 1.322404 2.219172 1.353883 6.822936 14.358849 13 C 3.612506 2.446278 1.448306 4.683798 12.138419 14 C 4.391628 3.432699 2.507547 3.796563 11.413105 15 C 4.558938 3.367535 2.991208 4.689017 12.124184 16 C 4.544974 3.908125 3.598661 5.629216 12.991691 17 C 5.267046 4.541275 4.596070 6.678165 13.789234 18 C 5.977156 4.774596 5.097682 6.925754 13.765467 19 C 5.936715 4.298336 4.646054 6.192320 12.976572 20 C 5.276716 3.572524 3.634099 5.083493 12.168741 21 C 5.816722 4.653203 3.797829 2.388013 9.959924 22 C 6.779581 5.883907 4.869754 1.343314 8.930031 23 C 8.505401 8.025979 6.844230 2.312918 7.792401 24 C 8.911382 8.073252 7.028934 1.348193 6.880459 25 C 10.334537 9.380603 8.392643 2.446186 5.404384 26 C 11.331898 10.549215 9.482265 3.731121 4.842260 27 C 12.651817 11.771599 10.750342 4.874936 3.516312 28 C 13.065247 11.958947 11.054117 5.079767 2.596639 29 C 12.216312 10.946413 10.139909 4.228848 3.520028 30 C 10.846263 9.624605 8.787937 2.840824 4.844833 31 C 14.470727 13.311385 12.437829 6.480915 1.163568 32 H 2.155770 2.101902 3.134599 9.019302 16.508887 33 H 2.150929 3.246087 2.139715 6.602620 14.045037 34 H 4.345297 4.249873 3.708059 5.831663 13.223196 35 H 6.819209 5.675806 6.109684 7.846079 14.431524 36 H 6.330960 4.816726 4.216936 2.561364 9.748746 37 H 9.221701 8.922268 7.689708 3.348690 7.728784 38 H 11.176887 10.608578 9.457010 4.089538 5.640525 39 H 13.446913 12.675113 11.606613 5.838246 3.496378 40 H 12.714306 11.290044 10.589607 4.865149 3.502312 41 H 10.255811 8.880757 8.148814 2.475572 5.662668 42 H 4.216759 2.501485 2.055027 4.795955 12.015338 43 H 3.994568 3.239344 2.082109 4.546707 11.827094 11 12 13 14 15 11 C 0.000000 12 C 2.095946 0.000000 13 C 3.483366 2.535956 0.000000 14 C 4.371047 3.302754 1.558039 0.000000 15 C 4.253923 3.828459 2.578808 1.575977 0.000000 16 C 4.418007 4.026554 3.610177 2.582528 1.401460 17 C 4.932908 5.035871 4.759329 3.858691 2.409046 18 C 5.341210 5.801120 5.148484 4.392171 2.816221 19 C 5.156409 5.618458 4.455089 3.860394 2.410271 20 C 4.620686 4.715895 3.184044 2.596363 1.398658 21 C 5.727067 4.678767 2.507290 1.483385 2.455254 22 C 6.879574 5.545920 3.577064 2.583061 3.655294 23 C 8.877053 7.209685 5.656274 4.771186 5.907288 24 C 9.076795 7.634875 5.698120 4.821292 5.816326 25 C 10.440130 9.061208 7.016852 6.190182 7.090528 26 C 11.550430 10.032774 8.143041 7.334126 8.308092 27 C 12.816993 11.356642 9.378764 8.593838 9.504020 28 C 13.086596 11.800988 9.638456 8.875977 9.655026 29 C 12.123063 10.992853 8.712202 7.961585 8.634016 30 C 10.779333 9.621478 7.369718 6.586068 7.302171 31 C 14.461352 13.210688 11.012471 10.272379 11.010290 32 H 1.081227 3.138821 4.470783 5.330577 5.011673 33 H 3.155420 1.079771 2.868207 3.406402 4.212104 34 H 4.544256 3.783600 3.837967 2.805662 2.179413 35 H 6.139104 6.764733 6.222527 5.475225 3.899580 36 H 6.015559 5.294506 2.917408 2.195687 2.687529 37 H 9.701091 7.926798 6.569440 5.719349 6.870984 38 H 11.522058 9.867497 8.189437 7.385074 8.450007 39 H 13.682427 12.139961 10.260195 9.483512 10.437588 40 H 12.512720 11.532314 9.161021 8.450021 8.999566 41 H 10.078009 9.081168 6.733238 5.969721 6.561879 42 H 3.751802 3.345895 1.087489 2.180684 2.838416 43 H 4.116717 2.785889 1.092872 2.158804 3.509777 16 17 18 19 20 16 C 0.000000 17 C 1.390600 0.000000 18 C 2.439741 1.400718 0.000000 19 C 2.773686 2.376344 1.378923 0.000000 20 C 2.403485 2.743830 2.397176 1.366959 0.000000 21 C 3.578561 4.719178 5.025793 4.290657 3.017674 22 C 4.542233 5.719793 6.143711 5.516179 4.321128 23 C 6.512745 7.711157 8.311229 7.842637 6.713891 24 C 6.612117 7.705507 8.076467 7.444362 6.350499 25 C 7.918839 8.923779 9.173301 8.480965 7.461303 26 C 9.048758 10.088844 10.430414 9.805595 8.779333 27 C 10.275333 11.253207 11.503330 10.835399 9.863182 28 C 10.512645 11.390396 11.470134 10.711113 9.816697 29 C 9.562648 10.377436 10.343906 9.516173 8.661060 30 C 8.234808 9.106740 9.142361 8.332315 7.410418 31 C 11.874445 12.704491 12.722328 11.944436 11.101018 32 H 5.080516 5.342102 5.606375 5.494579 5.187985 33 H 4.342928 5.493612 6.405975 6.273379 5.288896 34 H 1.082532 2.131233 3.404127 3.854695 3.402295 35 H 3.407843 2.150646 1.088297 2.176425 3.397604 36 H 3.967086 4.889701 4.887349 3.922953 2.705130 37 H 7.373514 8.577335 9.254840 8.855433 7.742910 38 H 9.095314 10.202491 10.681560 10.143481 9.077845 39 H 11.158440 12.160001 12.469995 11.843530 10.861290 40 H 9.973248 10.691289 10.517741 9.628336 8.861210 41 H 7.564997 8.369895 8.293273 7.412229 6.526712 42 H 4.068830 5.030586 5.122507 4.188169 2.935918 43 H 4.478363 5.719159 6.190031 5.501716 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386366 0.000000 23 C 3.819462 2.447903 0.000000 24 C 3.549369 2.239706 1.400584 0.000000 25 C 4.826225 3.621675 2.557660 1.476287 0.000000 26 C 6.052579 4.755396 3.029324 2.516812 1.405214 27 C 7.251119 6.013735 4.417022 3.789502 2.429209 28 C 7.444961 6.358961 5.234933 4.283842 2.807747 29 C 6.490992 5.566208 4.981613 3.770207 2.428843 30 C 5.122581 4.178546 3.803220 2.488645 1.405682 31 C 8.826936 7.775723 6.642747 5.716896 4.240818 32 H 6.660556 7.865580 9.920452 10.076490 11.420455 33 H 4.680950 5.300511 6.651029 7.248861 8.696797 34 H 3.901298 4.644034 6.322162 6.649068 8.021931 35 H 6.056238 7.133721 9.250522 8.982175 10.017406 36 H 1.083869 2.089345 4.481159 3.886029 4.940410 37 H 4.865928 3.510224 1.080506 2.234296 2.943580 38 H 6.239065 4.873117 2.723118 2.752449 2.168666 39 H 8.187911 6.904064 5.071013 4.664923 3.412207 40 H 6.967342 6.204176 5.926391 4.637630 3.412120 41 H 4.487610 3.784320 4.076315 2.677302 2.150839 42 H 2.713248 3.906674 6.133882 5.936237 7.128409 43 H 2.765444 3.474523 5.223610 5.385307 6.698777 26 27 28 29 30 26 C 0.000000 27 C 1.388645 0.000000 28 C 2.417778 1.405068 0.000000 29 C 2.794829 2.431359 1.405379 0.000000 30 C 2.420572 2.795544 2.418145 1.388253 0.000000 31 C 3.727499 2.458207 1.433071 2.460520 3.728991 32 H 12.561461 13.811859 14.033771 13.027446 11.697978 33 H 9.555713 10.908322 11.468587 10.769853 9.398602 34 H 9.038832 10.321393 10.698752 9.860752 8.511921 35 H 11.270748 12.297645 12.210733 11.067848 9.921152 36 H 6.274852 7.346523 7.334582 6.233458 4.932711 37 H 2.894066 4.230888 5.283632 5.315990 4.323605 38 H 1.084398 2.131872 3.392446 3.879103 3.410985 39 H 2.150228 1.084199 2.159875 3.413175 3.879731 40 H 3.879148 3.413045 2.159940 1.084330 2.149926 41 H 3.399108 3.878816 3.403048 2.148406 1.083325 42 H 8.339544 9.488901 9.597314 8.569121 7.281554 43 H 7.717969 8.967501 9.323653 8.503732 7.177004 31 32 33 34 35 31 C 0.000000 32 H 15.394618 0.000000 33 H 12.889471 4.169559 0.000000 34 H 12.088102 5.278419 3.877622 0.000000 35 H 13.419414 6.261041 7.392048 4.274611 0.000000 36 H 8.653635 6.856064 5.465380 4.526695 5.863241 37 H 6.619076 10.759404 7.263734 7.076187 10.179409 38 H 4.588193 12.562115 9.287320 8.956876 11.550912 39 H 2.678197 14.695920 11.626415 11.137210 13.265828 40 H 2.681359 13.367606 11.396290 10.371612 11.183436 41 H 4.606065 10.951882 8.969141 7.954821 9.058471 42 H 10.921437 4.594114 3.848869 4.532199 6.157645 43 H 10.699670 5.142677 2.790160 4.529300 7.271652 36 37 38 39 40 36 H 0.000000 37 H 5.558966 0.000000 38 H 6.633303 2.222708 0.000000 39 H 8.348933 4.673794 2.454591 0.000000 40 H 6.552329 6.340594 4.963387 4.307751 0.000000 41 H 4.119788 4.806370 4.304697 4.963012 2.480983 42 H 2.700673 7.109498 8.515900 10.423331 8.901509 43 H 3.316754 6.057687 7.685646 9.792160 9.030546 41 42 43 41 H 0.000000 42 H 6.539099 0.000000 43 H 6.660807 1.782310 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): 0.3101695 0.0577606 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 2787.1727637973 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000221 -0.000110 0.000050 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3391. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2165 1868. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795220 A.U. after 7 cycles NFock= 7 Conv=0.35D-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 -0.000000436 -0.000001462 0.000002034 2 9 -0.000000085 0.000000161 0.000000324 3 9 0.000001723 0.000000611 0.000002345 4 8 -0.000003562 -0.000005078 -0.000000054 5 1 0.000002536 0.000000878 0.000000295 6 7 -0.000001750 -0.000000661 -0.000000265 7 7 0.000001293 -0.000001053 -0.000001719 8 7 -0.000002809 -0.000000285 0.000001393 9 7 0.000000097 -0.000001597 0.000000384 10 7 0.000001159 -0.000000134 0.000001182 11 6 -0.000000255 0.000003791 -0.000001339 12 6 0.000002157 -0.000000101 -0.000001498 13 6 0.000000006 -0.000002321 0.000001106 14 6 -0.000004174 0.000010933 -0.000004393 15 6 0.000004691 -0.000006979 0.000004252 16 6 -0.000000177 0.000002852 -0.000001556 17 6 -0.000001435 -0.000000399 -0.000000801 18 6 -0.000000949 0.000000096 -0.000000058 19 6 0.000001141 0.000000647 0.000002599 20 6 -0.000004102 0.000000392 -0.000004497 21 6 -0.000000370 -0.000002663 0.000001160 22 6 0.000001688 0.000002972 -0.000001489 23 6 0.000001088 -0.000000525 -0.000002168 24 6 -0.000000252 0.000001491 0.000001240 25 6 0.000000313 -0.000000408 0.000000752 26 6 0.000000798 -0.000001005 -0.000002038 27 6 0.000000276 0.000000342 0.000002057 28 6 0.000001043 -0.000000968 0.000000360 29 6 0.000000387 0.000000796 0.000000392 30 6 0.000001176 -0.000001189 -0.000000167 31 6 0.000000106 -0.000001315 -0.000000803 32 1 -0.000000697 0.000000325 -0.000000466 33 1 -0.000000560 0.000001270 0.000000337 34 1 -0.000000824 0.000000453 0.000001273 35 1 -0.000000813 -0.000000184 0.000000431 36 1 -0.000000924 0.000000502 -0.000000519 37 1 0.000000592 -0.000000253 -0.000000350 38 1 0.000000177 0.000000130 0.000000323 39 1 0.000000829 -0.000000241 -0.000000213 40 1 0.000000616 -0.000000824 0.000000280 41 1 0.000000238 -0.000000218 0.000000181 42 1 -0.000000117 0.000000229 -0.000000411 43 1 0.000000163 0.000000994 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010933 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005799 RMS 0.000000848 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= -1.55D-09 DEPred=-1.24D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.50D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00310 0.00424 0.00940 0.01085 Eigenvalues --- 0.01257 0.01461 0.01500 0.01617 0.01733 Eigenvalues --- 0.01755 0.01780 0.01947 0.02012 0.02018 Eigenvalues --- 0.02043 0.02083 0.02088 0.02126 0.02130 Eigenvalues --- 0.02147 0.02158 0.02165 0.02176 0.02222 Eigenvalues --- 0.02252 0.02300 0.02326 0.02420 0.02447 Eigenvalues --- 0.02494 0.02765 0.03556 0.04476 0.04739 Eigenvalues --- 0.05510 0.06315 0.06561 0.06926 0.07835 Eigenvalues --- 0.07970 0.08037 0.09572 0.12822 0.13516 Eigenvalues --- 0.15683 0.15802 0.15983 0.15986 0.16000 Eigenvalues --- 0.16002 0.16006 0.16008 0.16058 0.16179 Eigenvalues --- 0.16674 0.17698 0.20262 0.21623 0.22093 Eigenvalues --- 0.22853 0.23053 0.23592 0.23740 0.23897 Eigenvalues --- 0.24026 0.24068 0.24396 0.24933 0.25008 Eigenvalues --- 0.25040 0.25120 0.25492 0.25785 0.25867 Eigenvalues --- 0.26551 0.28228 0.31491 0.32990 0.33821 Eigenvalues --- 0.34429 0.34861 0.35004 0.35083 0.35340 Eigenvalues --- 0.35384 0.35396 0.35497 0.35569 0.35688 Eigenvalues --- 0.35918 0.35954 0.36473 0.38227 0.38705 Eigenvalues --- 0.39131 0.40356 0.41237 0.41584 0.41915 Eigenvalues --- 0.42863 0.43501 0.44091 0.44819 0.45230 Eigenvalues --- 0.45426 0.45945 0.46070 0.46410 0.48344 Eigenvalues --- 0.48939 0.50012 0.50604 0.50959 0.51802 Eigenvalues --- 0.52840 0.53627 0.54642 0.54906 0.55504 Eigenvalues --- 0.59719 0.65913 1.25737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.39643243D-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: 2.56944 -1.56944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037051 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38793 0.00000 0.00002 -0.00001 0.00001 3.38794 R2 3.22149 -0.00000 0.00002 -0.00001 0.00001 3.22149 R3 2.55517 -0.00000 -0.00001 0.00000 -0.00000 2.55517 R4 2.59832 0.00000 0.00003 -0.00001 0.00002 2.59834 R5 1.83084 -0.00000 -0.00001 0.00000 -0.00001 1.83083 R6 2.68563 0.00000 0.00000 -0.00000 0.00000 2.68563 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 0.00000 -0.00001 0.00001 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 0.00000 0.00000 2.57698 R10 2.50154 -0.00000 0.00000 -0.00000 0.00000 2.50154 R11 2.55847 -0.00000 0.00001 -0.00001 0.00001 2.55847 R12 2.73690 0.00000 -0.00001 0.00001 -0.00000 2.73690 R13 2.53849 0.00000 -0.00000 0.00000 -0.00000 2.53849 R14 2.54772 0.00000 -0.00000 0.00000 -0.00000 2.54772 R15 2.19883 0.00000 0.00000 -0.00000 0.00000 2.19883 R16 2.04322 0.00000 -0.00000 0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 -0.00000 0.00000 -0.00000 2.94426 R19 2.05506 0.00000 -0.00000 0.00000 -0.00000 2.05505 R20 2.06523 -0.00000 -0.00000 0.00000 -0.00000 2.06523 R21 2.97817 -0.00001 0.00001 -0.00001 0.00000 2.97817 R22 2.80319 0.00000 0.00001 -0.00001 0.00000 2.80320 R23 2.64838 -0.00000 -0.00000 0.00000 -0.00000 2.64838 R24 2.64308 0.00000 -0.00001 0.00000 -0.00000 2.64308 R25 2.62785 0.00000 0.00000 -0.00000 0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00001 -0.00000 0.00001 2.64698 R28 2.60579 0.00000 0.00000 -0.00000 0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R30 2.58318 -0.00000 -0.00001 0.00000 -0.00001 2.58317 R31 2.61985 -0.00000 -0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 -0.00001 0.00000 -0.00000 2.04821 R33 2.64672 0.00000 -0.00000 0.00000 -0.00000 2.64672 R34 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00001 -0.00000 0.00001 2.78979 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00001 -0.00000 0.00000 2.65636 R38 2.62416 0.00000 -0.00000 0.00000 -0.00000 2.62416 R39 2.04922 -0.00000 -0.00000 0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00001 -0.00000 0.00000 2.65520 R41 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 0.00000 2.65578 R43 2.70811 -0.00000 -0.00001 0.00000 -0.00001 2.70811 R44 2.62342 0.00000 -0.00001 0.00000 -0.00000 2.62341 R45 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.54984 0.00000 -0.00001 0.00000 -0.00000 1.54984 A2 1.90176 -0.00000 0.00001 -0.00000 0.00001 1.90176 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78427 A5 1.91100 -0.00000 -0.00000 -0.00000 -0.00001 1.91099 A6 2.10968 -0.00000 -0.00001 0.00000 -0.00000 2.10967 A7 2.26218 0.00000 0.00001 -0.00000 0.00001 2.26219 A8 1.96590 0.00000 0.00000 0.00000 0.00001 1.96591 A9 2.01269 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00001 -0.00000 0.00001 2.14953 A11 2.12096 0.00000 -0.00001 0.00001 -0.00000 2.12095 A12 1.92810 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21358 0.00000 -0.00000 0.00000 0.00000 2.21358 A14 2.14149 -0.00000 0.00000 -0.00001 -0.00000 2.14149 A15 1.97206 0.00000 -0.00000 0.00001 0.00000 1.97206 A16 1.87479 -0.00000 0.00001 -0.00002 -0.00000 1.87479 A17 1.90662 0.00000 0.00000 0.00001 0.00001 1.90663 A18 1.91555 -0.00000 0.00000 -0.00001 -0.00000 1.91555 A19 1.88071 -0.00000 -0.00002 0.00002 -0.00000 1.88070 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83186 0.00000 -0.00001 0.00001 -0.00000 1.83185 A22 1.94659 -0.00000 -0.00000 0.00000 -0.00000 1.94659 A23 1.95409 -0.00000 0.00000 -0.00000 0.00000 1.95409 A24 1.93277 -0.00000 0.00001 -0.00000 0.00001 1.93278 A25 1.93780 -0.00000 0.00002 -0.00001 0.00001 1.93781 A26 1.86239 0.00000 -0.00001 -0.00000 -0.00002 1.86238 A27 2.09779 0.00000 -0.00001 0.00001 -0.00000 2.09779 A28 2.11997 -0.00000 0.00001 -0.00000 0.00000 2.11997 A29 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 A30 2.08164 0.00000 -0.00000 0.00000 0.00000 2.08164 A31 2.13162 -0.00000 -0.00002 0.00001 -0.00001 2.13161 A32 2.06818 0.00000 0.00002 -0.00001 0.00001 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 0.00000 2.06629 A34 2.08836 0.00000 -0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 -0.00000 0.00000 -0.00000 2.12693 A36 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15326 0.00000 -0.00000 0.00000 -0.00000 2.15326 A39 2.12266 -0.00000 -0.00000 -0.00000 -0.00000 2.12266 A40 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A41 2.10341 0.00000 -0.00000 0.00000 -0.00000 2.10341 A42 2.11649 0.00000 0.00000 0.00000 0.00001 2.11649 A43 2.23944 0.00000 -0.00002 0.00002 -0.00000 2.23944 A44 2.03715 -0.00000 -0.00000 -0.00000 -0.00001 2.03715 A45 2.00658 -0.00000 0.00002 -0.00001 0.00001 2.00658 A46 1.95969 -0.00000 -0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 -0.00000 0.00000 0.00000 2.19253 A48 2.13004 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94965 0.00000 -0.00000 0.00000 0.00000 1.94966 A50 2.09968 -0.00000 -0.00000 -0.00001 -0.00001 2.09967 A51 2.23383 -0.00000 0.00000 0.00000 0.00001 2.23384 A52 1.99963 -0.00000 0.00001 -0.00001 -0.00000 1.99963 A53 2.09337 0.00000 -0.00000 0.00000 -0.00000 2.09337 A54 2.19014 0.00000 -0.00000 0.00001 0.00000 2.19015 A55 2.12410 0.00000 0.00001 -0.00000 0.00001 2.12411 A56 2.08408 -0.00000 -0.00001 0.00000 -0.00001 2.08407 A57 2.07501 -0.00000 -0.00001 0.00000 -0.00000 2.07501 A58 2.10828 -0.00000 0.00000 -0.00000 0.00000 2.10829 A59 2.10532 0.00000 0.00001 0.00000 0.00001 2.10533 A60 2.06956 -0.00000 -0.00001 -0.00000 -0.00001 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 0.00000 2.09202 A62 2.09981 0.00000 -0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 -0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 -0.00000 0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 0.00000 2.09264 A68 2.09083 0.00000 -0.00000 0.00000 0.00000 2.09083 A69 2.09971 0.00000 -0.00000 0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 -0.00000 0.00000 -0.00000 2.07695 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14049 0.00000 -0.00001 0.00001 -0.00000 3.14049 A74 3.14143 0.00000 -0.00003 0.00002 -0.00001 3.14142 D1 -0.00527 0.00000 -0.00002 0.00003 0.00001 -0.00526 D2 3.09056 0.00000 -0.00003 0.00003 0.00000 3.09056 D3 -0.00106 -0.00000 0.00002 -0.00002 -0.00000 -0.00106 D4 3.13340 0.00000 0.00006 0.00000 0.00007 3.13347 D5 -2.91597 -0.00000 -0.00016 0.00008 -0.00008 -2.91605 D6 -0.82222 -0.00000 -0.00016 0.00009 -0.00007 -0.82229 D7 1.26334 0.00000 -0.00017 0.00008 -0.00009 1.26324 D8 0.00273 -0.00000 0.00002 -0.00006 -0.00004 0.00269 D9 3.13729 -0.00000 0.00001 -0.00002 -0.00001 3.13728 D10 -0.00455 0.00000 -0.00003 0.00007 0.00004 -0.00451 D11 3.13479 -0.00000 0.00000 0.00001 0.00001 3.13480 D12 -0.00305 0.00000 -0.00002 0.00003 0.00001 -0.00305 D13 -3.11961 0.00000 -0.00003 0.00002 -0.00001 -3.11962 D14 0.00018 -0.00000 0.00000 0.00002 0.00002 0.00020 D15 -3.13450 -0.00000 0.00001 -0.00002 -0.00001 -3.13452 D16 0.00505 -0.00000 0.00003 -0.00007 -0.00003 0.00502 D17 -3.13440 -0.00000 0.00000 -0.00001 -0.00000 -3.13440 D18 3.11875 -0.00000 0.00004 -0.00005 -0.00001 3.11874 D19 -0.02070 0.00000 0.00001 0.00001 0.00002 -0.02068 D20 1.79829 -0.00000 0.00000 -0.00003 -0.00002 1.79827 D21 -0.31688 0.00000 -0.00001 -0.00001 -0.00002 -0.31689 D22 -2.39167 0.00000 -0.00002 0.00000 -0.00002 -2.39169 D23 -1.31266 -0.00000 -0.00001 -0.00004 -0.00005 -1.31271 D24 2.85536 -0.00000 -0.00002 -0.00002 -0.00004 2.85532 D25 0.78056 0.00000 -0.00003 -0.00001 -0.00004 0.78052 D26 0.01040 -0.00000 0.00001 -0.00002 -0.00002 0.01039 D27 -3.08731 -0.00000 0.00002 -0.00003 -0.00001 -3.08732 D28 -0.01151 0.00000 0.00001 0.00001 0.00002 -0.01149 D29 3.13945 -0.00000 -0.00002 0.00001 -0.00001 3.13944 D30 1.12461 0.00000 -0.00012 0.00020 0.00008 1.12469 D31 -0.97831 0.00000 -0.00011 0.00019 0.00008 -0.97823 D32 -3.04396 0.00000 -0.00011 0.00020 0.00009 -3.04387 D33 -3.06666 0.00000 -0.00010 0.00018 0.00008 -3.06658 D34 1.11360 0.00000 -0.00009 0.00017 0.00008 1.11368 D35 -0.95204 -0.00000 -0.00009 0.00018 0.00009 -0.95195 D36 -0.98341 0.00000 -0.00010 0.00018 0.00007 -0.98334 D37 -3.08634 -0.00000 -0.00010 0.00017 0.00007 -3.08627 D38 1.13120 -0.00000 -0.00010 0.00018 0.00008 1.13128 D39 -0.04852 -0.00000 0.00003 -0.00000 0.00003 -0.04849 D40 -3.13378 -0.00000 0.00004 -0.00002 0.00002 -3.13376 D41 1.98467 0.00000 0.00002 0.00001 0.00003 1.98470 D42 -1.10059 0.00000 0.00003 -0.00000 0.00002 -1.10056 D43 -2.18759 -0.00000 0.00004 -0.00000 0.00004 -2.18755 D44 1.01034 -0.00000 0.00005 -0.00001 0.00003 1.01038 D45 0.12327 0.00000 0.00006 -0.00003 0.00003 0.12330 D46 -3.01192 0.00000 0.00006 -0.00002 0.00004 -3.01188 D47 -1.91784 0.00000 0.00006 -0.00004 0.00002 -1.91782 D48 1.23016 0.00000 0.00006 -0.00003 0.00003 1.23019 D49 2.25762 0.00000 0.00005 -0.00003 0.00002 2.25764 D50 -0.87756 0.00000 0.00005 -0.00003 0.00003 -0.87754 D51 -3.10762 -0.00000 0.00002 -0.00001 0.00001 -3.10761 D52 -0.03051 0.00000 0.00001 0.00000 0.00001 -0.03050 D53 -0.02059 0.00000 0.00002 -0.00000 0.00002 -0.02057 D54 3.05652 0.00000 0.00000 0.00001 0.00001 3.05654 D55 0.05697 -0.00000 -0.00004 0.00002 -0.00002 0.05695 D56 -3.13053 0.00000 -0.00005 0.00003 -0.00002 -3.13055 D57 -3.02934 -0.00000 -0.00004 0.00001 -0.00003 -3.02937 D58 0.06634 0.00000 -0.00004 0.00002 -0.00002 0.06632 D59 -3.13592 -0.00000 0.00002 -0.00001 0.00001 -3.13591 D60 -0.05542 -0.00000 0.00001 -0.00001 -0.00001 -0.05542 D61 0.06780 -0.00000 0.00004 -0.00002 0.00001 0.06781 D62 -3.13488 -0.00000 0.00002 -0.00003 -0.00000 -3.13488 D63 -3.11849 -0.00000 -0.00002 0.00001 -0.00001 -3.11850 D64 0.08814 0.00000 -0.00003 0.00002 -0.00001 0.08814 D65 0.08495 0.00000 -0.00000 0.00001 0.00000 0.08495 D66 -2.99161 0.00000 -0.00002 0.00003 0.00001 -2.99160 D67 -0.03872 0.00000 -0.00002 0.00001 -0.00001 -0.03873 D68 3.03477 -0.00000 -0.00001 -0.00001 -0.00001 3.03475 D69 3.05814 0.00000 0.00004 -0.00002 0.00003 3.05817 D70 -0.03647 -0.00000 0.00005 -0.00003 0.00002 -0.03645 D71 0.06699 -0.00000 0.00004 0.00000 0.00005 0.06703 D72 -3.12457 -0.00000 0.00003 0.00000 0.00004 -3.12453 D73 -3.08092 -0.00000 0.00004 -0.00000 0.00004 -3.08088 D74 0.01071 -0.00000 0.00003 -0.00000 0.00003 0.01074 D75 0.00731 0.00000 -0.00002 0.00002 -0.00001 0.00730 D76 3.13894 0.00000 0.00001 0.00002 0.00002 3.13896 D77 -3.12647 -0.00000 -0.00007 -0.00001 -0.00008 -3.12655 D78 0.00516 -0.00000 -0.00004 -0.00001 -0.00005 0.00511 D79 -3.08359 -0.00000 -0.00052 -0.00011 -0.00063 -3.08422 D80 0.05777 -0.00000 -0.00051 -0.00011 -0.00062 0.05715 D81 0.06846 -0.00000 -0.00055 -0.00012 -0.00066 0.06779 D82 -3.07337 -0.00000 -0.00054 -0.00012 -0.00066 -3.07402 D83 -3.13924 -0.00000 -0.00001 -0.00000 -0.00002 -3.13926 D84 0.00768 -0.00000 -0.00006 -0.00001 -0.00007 0.00761 D85 0.00258 -0.00000 -0.00002 -0.00000 -0.00002 0.00256 D86 -3.13369 -0.00000 -0.00007 -0.00001 -0.00008 -3.13376 D87 3.13946 0.00000 0.00001 0.00000 0.00001 3.13948 D88 -0.00126 0.00000 0.00001 0.00000 0.00001 -0.00125 D89 -0.00235 0.00000 0.00002 0.00000 0.00002 -0.00233 D90 3.14011 0.00000 0.00002 0.00000 0.00002 3.14013 D91 -0.00097 0.00000 0.00001 0.00000 0.00001 -0.00096 D92 -3.14067 -0.00000 -0.00001 -0.00000 -0.00001 -3.14068 D93 3.13541 0.00000 0.00005 0.00001 0.00006 3.13547 D94 -0.00430 0.00000 0.00003 0.00001 0.00004 -0.00426 D95 -0.00091 -0.00000 0.00001 0.00000 0.00001 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13880 0.00000 0.00002 0.00000 0.00003 3.13883 D98 -0.00193 0.00000 0.00002 0.00000 0.00002 -0.00192 D99 0.00114 0.00000 -0.00001 -0.00000 -0.00001 0.00113 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D102 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00001 0.00051 D104 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14052 -0.00000 -0.00001 -0.00000 -0.00001 -3.14054 D106 0.00019 -0.00000 -0.00001 -0.00000 -0.00001 0.00018 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002281 0.000006 NO RMS Displacement 0.000371 0.000004 NO Predicted change in Energy=-1.141336D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176949 5.323982 7.730574 2 9 0 -0.344493 7.440290 1.384935 3 9 0 2.915682 10.183980 4.809397 4 8 0 2.686311 5.923179 5.016106 5 1 0 1.735529 5.738921 4.989526 6 7 0 5.235972 6.059183 1.637292 7 7 0 4.965763 8.136628 2.516374 8 7 0 4.761307 7.181133 3.467609 9 7 0 1.865267 7.709347 8.759095 10 7 0 -0.068121 9.174096 15.990634 11 6 0 5.245582 7.410736 1.445341 12 6 0 4.924371 5.954530 2.918189 13 6 0 4.394935 7.545703 4.820549 14 6 0 2.881927 7.326896 5.121234 15 6 0 1.988245 8.114316 4.089240 16 6 0 1.181997 7.417271 3.179195 17 6 0 0.432303 8.130423 2.250141 18 6 0 0.407840 9.530879 2.238089 19 6 0 1.238197 10.189759 3.120028 20 6 0 2.024538 9.510135 4.007917 21 6 0 2.527748 7.837016 6.468369 22 6 0 2.184106 7.111952 7.598945 23 6 0 1.745791 5.482392 9.372266 24 6 0 1.628203 6.826040 9.749648 25 6 0 1.266137 7.309298 11.096795 26 6 0 1.077755 6.425102 12.172591 27 6 0 0.734660 6.900086 13.431562 28 6 0 0.573657 8.280461 13.638601 29 6 0 0.761950 9.173466 12.569874 30 6 0 1.104567 8.688508 11.315015 31 6 0 0.219556 8.774324 14.936444 32 1 0 5.470572 7.871269 0.493322 33 1 0 4.805026 5.041918 3.482811 34 1 0 1.166215 6.335763 3.134868 35 1 0 -0.299598 10.040916 1.587104 36 1 0 2.528613 8.913136 6.597730 37 1 0 1.591901 4.604226 9.982702 38 1 0 1.202296 5.356372 12.037609 39 1 0 0.592052 6.210865 14.256258 40 1 0 0.638248 10.238794 12.729700 41 1 0 1.250706 9.371896 10.487237 42 1 0 4.648428 8.594651 4.955004 43 1 0 4.966311 6.936162 5.525073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148676 0.000000 3 F 5.718267 5.466582 0.000000 4 O 2.826097 4.967172 4.271974 0.000000 5 H 2.807200 4.496024 4.602582 0.968836 0.000000 6 N 6.857567 5.754367 5.697363 4.235050 4.857277 7 N 6.548003 5.473926 3.694921 4.042761 4.722276 8 N 5.319848 5.520316 3.771447 2.878524 3.681241 9 N 2.616288 7.702835 4.777792 4.227822 4.255474 10 N 9.385750 14.710843 11.616497 11.772664 11.665246 11 C 7.298987 5.590480 4.943297 4.638217 5.260863 12 C 5.577183 5.685005 5.049727 3.067760 3.808626 13 C 4.280625 5.854633 3.024701 2.364365 3.219543 14 C 3.364122 4.937871 2.874250 1.421175 1.962967 15 C 4.591393 3.634452 2.379553 2.479407 2.552819 16 C 5.107528 2.355859 3.649370 2.805265 2.529932 17 C 6.399613 1.352138 4.115101 4.195598 3.862889 18 C 7.141087 2.380008 3.650676 5.091591 4.869508 19 C 6.768617 3.615942 2.380747 4.888338 4.853074 20 C 5.604042 4.095925 1.374982 3.784262 3.907575 21 C 2.834001 5.852218 2.900159 2.407692 2.686371 22 C 1.792822 6.716810 4.213566 2.887291 2.982533 23 C 1.704741 8.485287 6.655324 4.478281 4.390253 24 C 2.575647 8.616104 6.110601 4.933677 4.883862 25 C 4.012791 9.845380 7.107472 6.396327 6.323380 26 C 4.706613 10.928262 8.468988 7.352188 7.245684 27 C 6.088149 12.106924 9.480640 8.693860 8.580094 28 C 6.798242 12.316705 9.330772 9.185179 9.089327 29 C 6.343467 11.372377 8.116939 8.445528 8.378880 30 C 5.031725 10.112582 6.916620 7.058698 7.007852 31 C 8.225619 13.628690 10.574181 10.612588 10.509663 32 H 8.349517 5.898788 5.523097 5.657096 6.222001 33 H 5.002983 6.055644 5.636510 2.759813 3.489673 34 H 4.813086 2.562125 4.546807 2.453563 2.029802 35 H 8.131727 2.608859 4.554302 6.134286 5.850246 36 H 3.780083 6.131659 2.227779 3.386185 3.645675 37 H 2.435654 9.258211 7.723285 5.253994 5.122496 38 H 4.416056 10.964248 8.859376 7.198964 7.078570 39 H 6.773699 12.963778 10.508476 9.478876 9.348935 40 H 7.177341 11.726085 8.241414 9.072961 9.020153 41 H 4.984247 9.440745 5.972394 6.624794 6.607450 42 H 4.950684 6.245575 2.355754 3.315177 4.079383 43 H 3.904344 6.752743 3.907121 2.546288 3.486854 6 7 8 9 10 6 N 0.000000 7 N 2.271910 0.000000 8 N 2.198667 1.363679 0.000000 9 N 8.050141 6.983352 6.055236 0.000000 10 N 15.615842 14.421235 13.569135 7.627492 0.000000 11 C 1.365149 1.323756 2.092083 8.062673 15.585584 12 C 1.322401 2.219170 1.353885 6.823026 14.358948 13 C 3.612507 2.446274 1.448304 4.683818 12.138424 14 C 4.391637 3.432686 2.507547 3.796564 11.413097 15 C 4.558876 3.367494 2.991175 4.688995 12.124148 16 C 4.544952 3.908157 3.598667 5.629161 12.991620 17 C 5.266959 4.541275 4.596049 6.678112 13.789156 18 C 5.976996 4.774520 5.097617 6.925720 13.765403 19 C 5.936528 4.298196 4.645960 6.192313 12.976538 20 C 5.276574 3.572398 3.634018 5.083493 12.168716 21 C 5.816741 4.653166 3.797832 2.388013 9.959912 22 C 6.779640 5.883885 4.869773 1.343312 8.930028 23 C 8.505520 8.025985 6.844269 2.312916 7.792417 24 C 8.911475 8.073240 7.028972 1.348193 6.880464 25 C 10.334629 9.380582 8.392682 2.446188 5.404385 26 C 11.332131 10.549334 9.482449 3.731141 4.842257 27 C 12.652025 11.771686 10.750499 4.874948 3.516309 28 C 13.065324 11.958897 11.054140 5.079765 2.596636 29 C 12.216259 10.946230 10.139796 4.228828 3.520031 30 C 10.846206 9.624422 8.787816 2.840801 4.844833 31 C 14.470793 13.311321 12.437843 6.480909 1.163569 32 H 2.155773 2.101901 3.134602 9.019282 16.508820 33 H 2.150926 3.246084 2.139715 6.602767 14.045216 34 H 4.345360 4.249966 3.708106 5.831581 13.223102 35 H 6.819036 5.675728 6.109617 7.846038 14.431446 36 H 6.330938 4.816651 4.216920 2.561374 9.748732 37 H 9.221824 8.922268 7.689735 3.348689 7.728818 38 H 11.177258 10.608837 9.457336 4.089581 5.640512 39 H 13.447204 12.675282 11.606853 5.838263 3.496374 40 H 12.714154 11.289752 10.589392 4.865118 3.502318 41 H 10.255630 8.880439 8.148554 2.475526 5.662668 42 H 4.216754 2.501481 2.055023 4.795920 12.015270 43 H 3.994577 3.239350 2.082113 4.546778 11.827165 11 12 13 14 15 11 C 0.000000 12 C 2.095947 0.000000 13 C 3.483366 2.535962 0.000000 14 C 4.371050 3.302782 1.558038 0.000000 15 C 4.253876 3.828429 2.578815 1.575979 0.000000 16 C 4.418033 4.026549 3.610195 2.582527 1.401460 17 C 4.932880 5.035819 4.759343 3.858690 2.409046 18 C 5.341086 5.801021 5.148489 4.392172 2.816219 19 C 5.156227 5.618343 4.455086 3.860396 2.410271 20 C 4.620540 4.715809 3.184045 2.596367 1.398656 21 C 5.727054 4.678817 2.507302 1.483388 2.455242 22 C 6.879589 5.546003 3.577065 2.583062 3.655288 23 C 8.877116 7.209812 5.656266 4.771192 5.907299 24 C 9.076828 7.634991 5.698135 4.821296 5.816314 25 C 10.440154 9.061327 7.016874 6.190187 7.090509 26 C 11.550591 10.033038 8.143216 7.334160 8.308009 27 C 12.817124 11.356882 9.378912 8.593863 9.503937 28 C 13.086592 11.801097 9.638469 8.875976 9.654997 29 C 12.122929 10.992830 8.712074 7.961556 8.634047 30 C 10.779201 9.621446 7.369574 6.586040 7.302220 31 C 14.461334 13.210790 11.012477 10.272372 11.010255 32 H 1.081227 3.138822 4.470780 5.330571 5.011616 33 H 3.155420 1.079770 2.868214 3.406444 4.212083 34 H 4.544370 3.783652 3.837981 2.805647 2.179406 35 H 6.138971 6.764628 6.222531 5.475224 3.899576 36 H 6.015500 5.294528 2.917431 2.195685 2.687496 37 H 9.701156 7.926918 6.569408 5.719351 6.871006 38 H 11.522357 9.867901 8.189755 7.385146 8.449885 39 H 13.682639 12.140284 10.260424 9.483549 10.437468 40 H 12.512481 11.532194 9.160792 8.449970 8.999636 41 H 10.077751 9.081007 6.732943 5.969665 6.562000 42 H 3.751797 3.345893 1.087487 2.180679 2.838457 43 H 4.116725 2.785893 1.092871 2.158800 3.509778 16 17 18 19 20 16 C 0.000000 17 C 1.390600 0.000000 18 C 2.439741 1.400721 0.000000 19 C 2.773689 2.376349 1.378924 0.000000 20 C 2.403484 2.743828 2.397172 1.366956 0.000000 21 C 3.578533 4.719155 5.025778 4.290656 3.017677 22 C 4.542206 5.719773 6.143705 5.516189 4.321137 23 C 6.512737 7.711159 8.311247 7.842667 6.713915 24 C 6.612072 7.705465 8.076444 7.444365 6.350506 25 C 7.918783 8.923721 9.173263 8.480958 7.461303 26 C 9.048560 10.088594 10.430195 9.805472 8.779278 27 C 10.275145 11.252969 11.503118 10.835277 9.863124 28 C 10.512581 11.390325 11.470079 10.711088 9.816681 29 C 9.562715 10.377547 10.344028 9.516263 8.661096 30 C 8.234902 9.106884 9.142516 8.332432 7.410472 31 C 11.874375 12.704415 12.722266 11.944403 11.100995 32 H 5.080542 5.342072 5.606226 5.494358 5.187813 33 H 4.342905 5.493546 6.405884 6.273288 5.288838 34 H 1.082531 2.131238 3.404131 3.854697 3.402289 35 H 3.407842 2.150646 1.088296 2.176425 3.397598 36 H 3.967035 4.889651 4.887305 3.922926 2.705112 37 H 7.373531 8.577368 9.254887 8.855483 7.742944 38 H 9.095011 10.202097 10.681211 10.143282 9.077763 39 H 11.158170 12.159648 12.469675 11.843340 10.861201 40 H 9.973404 10.691528 10.517990 9.628506 8.861277 41 H 7.565234 8.370232 8.293621 7.412478 6.526831 42 H 4.068890 5.030657 5.122571 4.188219 2.935964 43 H 4.478353 5.719150 6.190031 5.501724 4.192986 21 22 23 24 25 21 C 0.000000 22 C 1.386366 0.000000 23 C 3.819467 2.447907 0.000000 24 C 3.549372 2.239709 1.400583 0.000000 25 C 4.826227 3.621680 2.557666 1.476291 0.000000 26 C 6.052613 4.755419 3.029323 2.516823 1.405214 27 C 7.251142 6.013751 4.417027 3.789511 2.429210 28 C 7.444954 6.358963 5.234951 4.283849 2.807751 29 C 6.490956 5.566193 4.981633 3.770209 2.428845 30 C 5.122544 4.178530 3.803239 2.488646 1.405684 31 C 8.826924 7.775720 6.642762 5.716901 4.240819 32 H 6.660523 7.865577 9.920502 10.076501 11.420451 33 H 4.681039 5.300643 6.651211 7.249037 8.696981 34 H 3.901251 4.643980 6.322126 6.648993 8.021847 35 H 6.056221 7.133712 9.250540 8.982147 10.017359 36 H 1.083868 2.089350 4.481168 3.886039 4.940418 37 H 4.865930 3.510227 1.080505 2.234298 2.943592 38 H 6.239139 4.873166 2.723110 2.752469 2.168669 39 H 8.187948 6.904086 5.071012 4.664931 3.412206 40 H 6.967281 6.204148 5.926413 4.637630 3.412121 41 H 4.487537 3.784285 4.076335 2.677298 2.150839 42 H 2.713221 3.906623 6.133812 5.936190 7.128367 43 H 2.765491 3.474553 5.223609 5.385363 6.698851 26 27 28 29 30 26 C 0.000000 27 C 1.388644 0.000000 28 C 2.417779 1.405069 0.000000 29 C 2.794829 2.431359 1.405379 0.000000 30 C 2.420571 2.795542 2.418144 1.388251 0.000000 31 C 3.727496 2.458204 1.433068 2.460520 3.728989 32 H 12.561591 13.811955 14.033730 13.027277 11.697817 33 H 9.556046 10.908635 11.468771 10.769905 9.398640 34 H 9.038597 10.321172 10.698662 9.860797 8.511992 35 H 11.270481 12.297385 12.210666 11.067998 9.921338 36 H 6.274901 7.346557 7.334576 6.233408 4.932661 37 H 2.894054 4.230894 5.283665 5.316035 4.323646 38 H 1.084396 2.131863 3.392441 3.879100 3.410986 39 H 2.150226 1.084198 2.159876 3.413174 3.879729 40 H 3.879146 3.413044 2.159940 1.084329 2.149923 41 H 3.399106 3.878813 3.403046 2.148402 1.083324 42 H 8.339677 9.489002 9.597256 8.568896 7.281312 43 H 7.718261 8.967762 9.323728 8.503612 7.176853 31 32 33 34 35 31 C 0.000000 32 H 15.394559 0.000000 33 H 12.889651 4.169559 0.000000 34 H 12.088008 5.278544 3.877634 0.000000 35 H 13.419339 6.260878 7.391947 4.274616 0.000000 36 H 8.653622 6.855976 5.465446 4.526631 5.863194 37 H 6.619109 10.759461 7.263906 7.076175 10.179461 38 H 4.588182 12.562382 9.287794 8.956523 11.550485 39 H 2.678195 14.696097 11.626811 11.136901 13.265435 40 H 2.681361 13.367328 11.396249 10.371749 11.183744 41 H 4.606062 10.951597 8.969051 7.955034 9.058885 42 H 10.921370 4.594106 3.848868 4.532248 6.157711 43 H 10.699740 5.142686 2.790162 4.529270 7.271651 36 37 38 39 40 36 H 0.000000 37 H 5.558972 0.000000 38 H 6.633398 2.222647 0.000000 39 H 8.348987 4.673784 2.454578 0.000000 40 H 6.552244 6.340646 4.963384 4.307751 0.000000 41 H 4.119681 4.806417 4.304698 4.963008 2.480978 42 H 2.700666 7.109402 8.516194 10.423528 8.901159 43 H 3.316835 6.057642 7.686135 9.792537 9.030291 41 42 43 41 H 0.000000 42 H 6.538671 0.000000 43 H 6.660450 1.782306 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): 0.3101700 0.0577603 0.0546130 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 2787.1733089010 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000550 -0.000310 0.000172 Rot= 1.000000 0.000005 -0.000002 -0.000020 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1792 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1316 955. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 -0.000002096 0.000000184 0.000002948 2 9 -0.000000687 -0.000000558 -0.000000912 3 9 -0.000001224 -0.000002413 -0.000001245 4 8 0.000001493 -0.000004205 -0.000000328 5 1 -0.000001186 0.000000646 -0.000000153 6 7 0.000005053 -0.000001232 -0.000000951 7 7 0.000003005 0.000000166 -0.000001233 8 7 0.000001303 -0.000001957 -0.000001784 9 7 0.000000462 -0.000000802 -0.000000077 10 7 0.000001680 -0.000000401 0.000000228 11 6 -0.000006290 0.000003630 0.000000221 12 6 -0.000004045 0.000001647 -0.000000115 13 6 -0.000001982 -0.000001015 0.000002186 14 6 -0.000006426 0.000010943 -0.000002993 15 6 0.000004585 -0.000008370 0.000004537 16 6 0.000000716 0.000003249 -0.000001960 17 6 -0.000000905 0.000002161 0.000001113 18 6 -0.000000151 -0.000001464 0.000000229 19 6 -0.000001195 0.000000435 0.000000762 20 6 0.000001199 0.000003452 0.000001180 21 6 0.000001365 -0.000004337 -0.000001033 22 6 0.000002185 0.000001582 0.000000283 23 6 0.000002521 -0.000000403 -0.000004758 24 6 -0.000001452 0.000001437 0.000003780 25 6 0.000000522 0.000001052 -0.000000386 26 6 0.000001070 -0.000000605 -0.000002709 27 6 0.000000087 0.000002159 0.000002085 28 6 0.000001896 -0.000002275 -0.000001510 29 6 0.000000142 0.000000493 0.000001817 30 6 0.000001163 -0.000003275 -0.000001307 31 6 -0.000001150 -0.000000360 0.000001708 32 1 -0.000000303 0.000000094 -0.000000918 33 1 -0.000000878 0.000000139 0.000000897 34 1 -0.000001352 -0.000000089 0.000000508 35 1 -0.000001148 0.000000089 0.000000056 36 1 -0.000001208 0.000001166 0.000000221 37 1 0.000000458 -0.000001125 -0.000000031 38 1 0.000000502 -0.000000741 -0.000000033 39 1 0.000000753 -0.000000587 0.000000311 40 1 0.000000500 -0.000000381 0.000000455 41 1 0.000000322 0.000000200 -0.000000241 42 1 0.000000178 0.000001323 -0.000000872 43 1 0.000000516 0.000000346 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010943 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006703 RMS 0.000001011 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= -9.45D-10 DEPred=-1.14D-09 R= 8.28D-01 Trust test= 8.28D-01 RLast= 1.34D-03 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00333 0.00391 0.00945 0.01089 Eigenvalues --- 0.01218 0.01465 0.01494 0.01621 0.01733 Eigenvalues --- 0.01755 0.01779 0.01947 0.02012 0.02018 Eigenvalues --- 0.02040 0.02083 0.02088 0.02126 0.02130 Eigenvalues --- 0.02145 0.02159 0.02164 0.02165 0.02214 Eigenvalues --- 0.02249 0.02282 0.02369 0.02420 0.02452 Eigenvalues --- 0.02476 0.03032 0.03560 0.04551 0.04767 Eigenvalues --- 0.05508 0.06336 0.06649 0.07167 0.07802 Eigenvalues --- 0.07966 0.08014 0.09602 0.12826 0.13345 Eigenvalues --- 0.15659 0.15808 0.15946 0.15984 0.15994 Eigenvalues --- 0.16002 0.16005 0.16009 0.16062 0.16149 Eigenvalues --- 0.16652 0.17777 0.20271 0.20861 0.22059 Eigenvalues --- 0.22737 0.22979 0.23457 0.23651 0.23853 Eigenvalues --- 0.24064 0.24074 0.24402 0.24927 0.25020 Eigenvalues --- 0.25040 0.25120 0.25544 0.25785 0.26048 Eigenvalues --- 0.26648 0.27951 0.31530 0.33223 0.33656 Eigenvalues --- 0.34452 0.34733 0.35007 0.35091 0.35318 Eigenvalues --- 0.35376 0.35396 0.35496 0.35574 0.35711 Eigenvalues --- 0.35921 0.35965 0.36496 0.38337 0.38572 Eigenvalues --- 0.39228 0.40020 0.41213 0.41254 0.41907 Eigenvalues --- 0.42796 0.43629 0.44082 0.44832 0.45221 Eigenvalues --- 0.45789 0.45865 0.46075 0.46922 0.48427 Eigenvalues --- 0.48907 0.50234 0.50653 0.50919 0.51955 Eigenvalues --- 0.52667 0.53355 0.54745 0.55003 0.57312 Eigenvalues --- 0.61341 0.65490 1.25806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.78128586D-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: 1.13073 -0.13073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008050 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22149 -0.00000 0.00000 -0.00001 -0.00001 3.22149 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83083 0.00000 -0.00000 -0.00000 -0.00000 1.83083 R6 2.68563 0.00000 0.00000 0.00001 0.00001 2.68564 R7 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 -0.00000 0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50154 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73690 R13 2.53849 0.00000 -0.00000 0.00000 0.00000 2.53849 R14 2.54772 0.00000 -0.00000 -0.00000 -0.00000 2.54772 R15 2.19883 -0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 -0.00000 0.00000 0.00000 2.04047 R18 2.94426 0.00000 -0.00000 -0.00000 -0.00000 2.94426 R19 2.05505 0.00000 -0.00000 0.00000 0.00000 2.05505 R20 2.06523 0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97817 -0.00001 0.00000 -0.00002 -0.00002 2.97815 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64838 0.00000 -0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 -0.00000 0.00000 0.00000 2.64308 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 -0.00000 0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R33 2.64672 0.00000 -0.00000 0.00000 0.00000 2.64672 R34 2.04186 0.00000 -0.00000 0.00000 -0.00000 2.04186 R35 2.78979 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65636 -0.00000 0.00000 -0.00000 -0.00000 2.65636 R38 2.62416 0.00000 -0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 -0.00000 -0.00000 -0.00000 2.04921 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 -0.00000 0.00000 0.00000 2.70811 R44 2.62341 0.00000 -0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 -0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.54984 0.00000 -0.00000 0.00000 0.00000 1.54984 A2 1.90176 -0.00000 0.00000 -0.00001 -0.00000 1.90176 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 -0.00000 0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 -0.00000 0.00000 0.00000 2.01268 A10 2.14953 -0.00000 0.00000 -0.00000 -0.00000 2.14953 A11 2.12095 0.00000 -0.00000 0.00000 0.00000 2.12095 A12 1.92811 0.00000 0.00000 -0.00000 0.00000 1.92811 A13 2.21358 0.00000 0.00000 0.00000 0.00001 2.21359 A14 2.14149 -0.00000 -0.00000 -0.00000 -0.00001 2.14149 A15 1.97206 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87479 -0.00000 -0.00000 -0.00000 -0.00000 1.87479 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88070 -0.00000 -0.00000 -0.00000 -0.00000 1.88070 A20 1.91389 0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83185 0.00000 -0.00000 -0.00001 -0.00001 1.83185 A22 1.94659 -0.00000 -0.00000 0.00000 0.00000 1.94659 A23 1.95409 -0.00000 0.00000 -0.00001 -0.00001 1.95409 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93279 A25 1.93781 -0.00000 0.00000 -0.00001 -0.00001 1.93781 A26 1.86238 0.00000 -0.00000 0.00001 0.00001 1.86239 A27 2.09779 0.00000 -0.00000 0.00001 0.00001 2.09780 A28 2.11997 -0.00000 0.00000 -0.00000 -0.00000 2.11997 A29 2.06409 -0.00000 -0.00000 -0.00001 -0.00001 2.06409 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 -0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 0.00000 -0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 -0.00000 -0.00000 -0.00000 2.07723 A38 2.15326 0.00000 -0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 -0.00000 -0.00000 -0.00001 2.12265 A40 2.06236 -0.00000 -0.00000 -0.00001 -0.00001 2.06235 A41 2.10341 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0.00000 2.10533 A60 2.06955 0.00000 -0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 -0.00000 0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 -0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 0.00000 -0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 -0.00000 0.00000 -0.00000 2.07695 A72 2.09858 -0.00000 -0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 -0.00000 0.00000 0.00000 3.14049 A74 3.14142 0.00000 -0.00000 0.00001 0.00001 3.14143 D1 -0.00526 -0.00000 0.00000 -0.00001 -0.00001 -0.00527 D2 3.09056 0.00000 0.00000 0.00000 0.00000 3.09056 D3 -0.00106 0.00000 -0.00000 0.00001 0.00001 -0.00105 D4 3.13347 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0.00000 -0.00001 -0.00001 -3.13376 D41 1.98470 0.00000 0.00000 -0.00002 -0.00001 1.98468 D42 -1.10056 0.00000 0.00000 -0.00001 -0.00001 -1.10057 D43 -2.18755 -0.00000 0.00000 -0.00002 -0.00001 -2.18756 D44 1.01038 -0.00000 0.00000 -0.00001 -0.00001 1.01037 D45 0.12330 -0.00000 0.00000 0.00002 0.00002 0.12332 D46 -3.01188 -0.00000 0.00000 0.00001 0.00001 -3.01187 D47 -1.91782 0.00000 0.00000 0.00003 0.00004 -1.91778 D48 1.23019 0.00000 0.00000 0.00002 0.00003 1.23022 D49 2.25764 0.00000 0.00000 0.00003 0.00003 2.25767 D50 -0.87754 0.00000 0.00000 0.00002 0.00002 -0.87752 D51 -3.10761 -0.00000 0.00000 -0.00000 -0.00000 -3.10762 D52 -0.03050 0.00000 0.00000 0.00001 0.00001 -0.03049 D53 -0.02057 -0.00000 0.00000 -0.00001 -0.00000 -0.02058 D54 3.05654 0.00000 0.00000 0.00001 0.00001 3.05655 D55 0.05695 0.00000 -0.00000 0.00002 0.00001 0.05696 D56 -3.13055 0.00000 -0.00000 0.00000 0.00000 -3.13055 D57 -3.02937 0.00000 -0.00000 0.00002 0.00002 -3.02935 D58 0.06632 0.00000 -0.00000 0.00001 0.00000 0.06633 D59 -3.13591 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05542 -0.00000 -0.00000 0.00000 0.00000 -0.05542 D61 0.06781 -0.00000 0.00000 -0.00002 -0.00002 0.06779 D62 -3.13488 -0.00000 -0.00000 -0.00001 -0.00001 -3.13490 D63 -3.11850 0.00000 -0.00000 0.00001 0.00001 -3.11849 D64 0.08814 0.00000 -0.00000 0.00000 0.00000 0.08814 D65 0.08495 0.00000 0.00000 0.00000 0.00000 0.08495 D66 -2.99160 0.00000 0.00000 -0.00000 -0.00000 -2.99160 D67 -0.03873 0.00000 -0.00000 -0.00000 -0.00000 -0.03873 D68 3.03475 0.00000 -0.00000 0.00000 0.00000 3.03475 D69 3.05817 -0.00000 0.00000 -0.00002 -0.00001 3.05815 D70 -0.03645 -0.00000 0.00000 -0.00000 -0.00000 -0.03645 D71 0.06703 -0.00000 0.00001 -0.00003 -0.00003 0.06700 D72 -3.12453 -0.00000 0.00000 -0.00002 -0.00002 -3.12455 D73 -3.08088 -0.00000 0.00001 -0.00002 -0.00002 -3.08090 D74 0.01074 -0.00000 0.00000 -0.00001 -0.00001 0.01073 D75 0.00730 -0.00000 -0.00000 -0.00001 -0.00001 0.00729 D76 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D77 -3.12655 -0.00000 -0.00001 -0.00000 -0.00001 -3.12657 D78 0.00511 0.00000 -0.00001 0.00000 -0.00000 0.00511 D79 -3.08422 -0.00000 -0.00008 -0.00002 -0.00010 -3.08433 D80 0.05715 -0.00000 -0.00008 -0.00002 -0.00010 0.05704 D81 0.06779 -0.00000 -0.00009 -0.00003 -0.00011 0.06768 D82 -3.07402 -0.00000 -0.00009 -0.00003 -0.00011 -3.07414 D83 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D84 0.00761 -0.00000 -0.00001 -0.00000 -0.00001 0.00760 D85 0.00256 -0.00000 -0.00000 -0.00000 -0.00000 0.00255 D86 -3.13376 -0.00000 -0.00001 -0.00000 -0.00001 -3.13377 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00232 D90 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D91 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D92 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D93 3.13547 0.00000 0.00001 0.00000 0.00001 3.13548 D94 -0.00426 0.00000 0.00001 0.00000 0.00001 -0.00425 D95 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13883 0.00000 0.00000 0.00000 0.00000 3.13884 D98 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00113 0.00000 -0.00000 -0.00000 -0.00000 0.00113 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D102 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-5.779813D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324005 7.730559 2 9 0 -0.344463 7.440273 1.384851 3 9 0 2.915590 10.184008 4.809391 4 8 0 2.686304 5.923214 5.016093 5 1 0 1.735529 5.738934 4.989503 6 7 0 5.236071 6.059105 1.637406 7 7 0 4.965774 8.136591 2.516365 8 7 0 4.761307 7.181141 3.467645 9 7 0 1.865234 7.709359 8.759088 10 7 0 -0.068053 9.174059 15.990662 11 6 0 5.245638 7.410649 1.445379 12 6 0 4.924406 5.954513 2.918292 13 6 0 4.394890 7.545775 4.820555 14 6 0 2.881882 7.326940 5.121216 15 6 0 1.988203 8.114333 4.089212 16 6 0 1.181990 7.417279 3.179143 17 6 0 0.432295 8.130419 2.250081 18 6 0 0.407798 9.530874 2.238041 19 6 0 1.238124 10.189770 3.120001 20 6 0 2.024462 9.510153 4.007897 21 6 0 2.527681 7.837050 6.468351 22 6 0 2.184079 7.111976 7.598932 23 6 0 1.745837 5.482400 9.372255 24 6 0 1.628207 6.826045 9.749642 25 6 0 1.266148 7.309290 11.096795 26 6 0 1.077683 6.425080 12.172565 27 6 0 0.734600 6.900056 13.431543 28 6 0 0.573692 8.280436 13.638616 29 6 0 0.762065 9.173455 12.569914 30 6 0 1.104669 8.688506 11.315049 31 6 0 0.219604 8.774290 14.936466 32 1 0 5.470656 7.871136 0.493345 33 1 0 4.805059 5.041931 3.482963 34 1 0 1.166227 6.335771 3.134814 35 1 0 -0.299642 10.040897 1.587046 36 1 0 2.528503 8.913171 6.597708 37 1 0 1.591992 4.604228 9.982693 38 1 0 1.202142 5.356344 12.037558 39 1 0 0.591927 6.210824 14.256218 40 1 0 0.638435 10.238787 12.729765 41 1 0 1.250869 9.371904 10.487291 42 1 0 4.648350 8.594738 4.954957 43 1 0 4.966267 6.936292 5.525129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148722 0.000000 3 F 5.718252 5.466580 0.000000 4 O 2.826092 4.967186 4.271962 0.000000 5 H 2.807210 4.496046 4.602571 0.968834 0.000000 6 N 6.857476 5.754456 5.697450 4.235010 4.857248 7 N 6.547968 5.473920 3.695016 4.042730 4.722251 8 N 5.319792 5.520332 3.771494 2.878491 3.681216 9 N 2.616288 7.702891 4.777786 4.227822 4.255486 10 N 9.385753 14.710953 11.616494 11.772665 11.665269 11 C 7.298924 5.590508 4.943402 4.638174 5.260828 12 C 5.577083 5.685059 5.049774 3.067711 3.808586 13 C 4.280602 5.854627 3.024686 2.364362 3.219537 14 C 3.364123 4.937871 2.874231 1.421179 1.962967 15 C 4.591402 3.634454 2.379550 2.479406 2.552819 16 C 5.107560 2.355859 3.649365 2.805277 2.529950 17 C 6.399648 1.352138 4.115100 4.195609 3.862907 18 C 7.141112 2.380009 3.650677 5.091599 4.869520 19 C 6.768630 3.615945 2.380749 4.888343 4.853081 20 C 5.604044 4.095922 1.374984 3.784261 3.907573 21 C 2.834001 5.852232 2.900144 2.407692 2.686371 22 C 1.792823 6.716852 4.213553 2.887290 2.982543 23 C 1.704738 8.485354 6.655311 4.478274 4.390266 24 C 2.575648 8.616172 6.110593 4.933676 4.883877 25 C 4.012792 9.845460 7.107468 6.396326 6.323397 26 C 4.706614 10.928306 8.468988 7.352184 7.245684 27 C 6.088152 12.106982 9.480641 8.693858 8.580100 28 C 6.798244 12.316802 9.330770 9.185179 9.089348 29 C 6.343468 11.372509 8.116933 8.445530 8.378914 30 C 5.031725 10.112709 6.916613 7.058700 7.007887 31 C 8.225621 13.628794 10.574180 10.612588 10.509685 32 H 8.349462 5.898816 5.523223 5.657055 6.221969 33 H 5.002848 6.055716 5.636529 2.759759 3.489626 34 H 4.813122 2.562124 4.546801 2.453579 2.029825 35 H 8.131755 2.608858 4.554306 6.134293 5.850258 36 H 3.780084 6.131659 2.227766 3.386185 3.645670 37 H 2.435649 9.258288 7.723270 5.253985 5.122510 38 H 4.416059 10.964256 8.859381 7.198961 7.078556 39 H 6.773701 12.963813 10.508479 9.478873 9.348931 40 H 7.177342 11.726246 8.241405 9.072964 9.020197 41 H 4.984247 9.440905 5.972382 6.624797 6.607498 42 H 4.950695 6.245529 2.355722 3.315178 4.079380 43 H 3.904301 6.752758 3.907072 2.546306 3.486865 6 7 8 9 10 6 N 0.000000 7 N 2.271910 0.000000 8 N 2.198667 1.363680 0.000000 9 N 8.050107 6.983370 6.055214 0.000000 10 N 15.615782 14.421250 13.569098 7.627491 0.000000 11 C 1.365151 1.323755 2.092082 8.062673 15.585576 12 C 1.322401 2.219171 1.353885 6.822969 14.358864 13 C 3.612507 2.446275 1.448305 4.683797 12.138388 14 C 4.391645 3.432694 2.507548 3.796567 11.413099 15 C 4.558942 3.367532 2.991203 4.689015 12.124179 16 C 4.545015 3.908159 3.598681 5.629202 12.991686 17 C 5.267066 4.541297 4.596078 6.678156 13.789239 18 C 5.977137 4.774583 5.097667 6.925755 13.765476 19 C 5.936671 4.298290 4.646023 6.192335 12.976582 20 C 5.276684 3.572486 3.634073 5.083506 12.168741 21 C 5.816743 4.653194 3.797834 2.388014 9.959911 22 C 6.779601 5.883889 4.869746 1.343313 8.930029 23 C 8.505423 8.025955 6.844210 2.312915 7.792423 24 C 8.911412 8.073239 7.028933 1.348193 6.880465 25 C 10.334568 9.380588 8.392645 2.446188 5.404386 26 C 11.332065 10.549347 9.482423 3.731144 4.842258 27 C 12.651961 11.771702 10.750472 4.874951 3.516309 28 C 13.065264 11.958910 11.054104 5.079764 2.596637 29 C 12.216204 10.946237 10.139752 4.228825 3.520030 30 C 10.846151 9.624426 8.787770 2.840797 4.844833 31 C 14.470734 13.311337 12.437807 6.480909 1.163569 32 H 2.155774 2.101900 3.134602 9.019298 16.508839 33 H 2.150929 3.246084 2.139712 6.602668 14.045079 34 H 4.345389 4.249940 3.708103 5.831621 13.223168 35 H 6.819187 5.675793 6.109669 7.846078 14.431535 36 H 6.330972 4.816713 4.216946 2.561377 9.748731 37 H 9.221703 8.922222 7.689662 3.348688 7.728829 38 H 11.177192 10.608855 9.457323 4.089589 5.640512 39 H 13.447137 12.675301 11.606832 5.838267 3.496375 40 H 12.714103 11.289758 10.589341 4.865113 3.502317 41 H 10.255580 8.880437 8.148500 2.475518 5.662667 42 H 4.216752 2.501477 2.055022 4.795940 12.015276 43 H 3.994576 3.239348 2.082115 4.546705 11.827061 11 12 13 14 15 11 C 0.000000 12 C 2.095947 0.000000 13 C 3.483367 2.535962 0.000000 14 C 4.371056 3.302777 1.558037 0.000000 15 C 4.253928 3.828467 2.578810 1.575969 0.000000 16 C 4.418056 4.026587 3.610190 2.582526 1.401460 17 C 4.932939 5.035885 4.759339 3.858688 2.409048 18 C 5.341196 5.801107 5.148485 4.392165 2.816222 19 C 5.156360 5.618431 4.455083 3.860388 2.410276 20 C 4.620648 4.715876 3.184042 2.596356 1.398657 21 C 5.727072 4.678798 2.507298 1.483389 2.455245 22 C 6.879576 5.545944 3.577044 2.583063 3.655300 23 C 8.877056 7.209704 5.656233 4.771191 5.907313 24 C 9.076803 7.634909 5.698109 4.821299 5.816335 25 C 10.440136 9.061246 7.016847 6.190190 7.090534 26 C 11.550572 10.032959 8.143210 7.334167 8.308021 27 C 12.817110 11.356803 9.378902 8.593869 9.503954 28 C 13.086582 11.801015 9.638437 8.875978 9.655027 29 C 12.122921 10.992747 8.712022 7.961554 8.634087 30 C 10.779189 9.621363 7.369521 6.586039 7.302261 31 C 14.461326 13.210707 11.012443 10.272374 11.010286 32 H 1.081226 3.138822 4.470781 5.330581 5.011675 33 H 3.155421 1.079770 2.868209 3.406428 4.212109 34 H 4.544354 3.783668 3.837981 2.805652 2.179404 35 H 6.139088 6.764719 6.222527 5.475218 3.899580 36 H 6.015554 5.294535 2.917438 2.195685 2.687493 37 H 9.701075 7.926791 6.569369 5.719348 6.871022 38 H 11.522339 9.867830 8.189773 7.385158 8.449887 39 H 13.682624 12.140207 10.260426 9.483557 10.437477 40 H 12.512476 11.532109 9.160724 8.449966 8.999685 41 H 10.077741 9.080923 6.732868 5.969659 6.562054 42 H 3.751794 3.345893 1.087488 2.180680 2.838430 43 H 4.116725 2.785900 1.092870 2.158799 3.509772 16 17 18 19 20 16 C 0.000000 17 C 1.390600 0.000000 18 C 2.439740 1.400721 0.000000 19 C 2.773690 2.376351 1.378926 0.000000 20 C 2.403480 2.743825 2.397170 1.366955 0.000000 21 C 3.578545 4.719165 5.025781 4.290653 3.017672 22 C 4.542238 5.719806 6.143728 5.516201 4.321142 23 C 6.512781 7.711210 8.311287 7.842690 6.713923 24 C 6.612119 7.705518 8.076487 7.444391 6.350519 25 C 7.918835 8.923783 9.173316 8.480990 7.461321 26 C 9.048589 10.088627 10.430219 9.805485 8.779286 27 C 10.275183 11.253012 11.503151 10.835297 9.863137 28 C 10.512641 11.390400 11.470144 10.711129 9.816704 29 C 9.562796 10.377650 10.344122 9.516322 8.661129 30 C 8.234983 9.106985 9.142608 8.332491 7.410505 31 C 11.874439 12.704494 12.722335 11.944446 11.101019 32 H 5.080566 5.342138 5.606356 5.494517 5.187939 33 H 4.342950 5.493617 6.405962 6.273358 5.288883 34 H 1.082531 2.131237 3.404130 3.854698 3.402285 35 H 3.407841 2.150644 1.088296 2.176428 3.397597 36 H 3.967036 4.889647 4.887294 3.922911 2.705100 37 H 7.373578 8.577425 9.254934 8.855510 7.742953 38 H 9.095019 10.202101 10.681208 10.143280 9.077764 39 H 11.158194 12.159673 12.469691 11.843349 10.861207 40 H 9.973502 10.691655 10.518108 9.628582 8.861318 41 H 7.565337 8.370362 8.293742 7.412559 6.526875 42 H 4.068855 5.030613 5.122526 4.188178 2.935932 43 H 4.478364 5.719159 6.190028 5.501710 4.192967 21 22 23 24 25 21 C 0.000000 22 C 1.386365 0.000000 23 C 3.819465 2.447907 0.000000 24 C 3.549374 2.239711 1.400585 0.000000 25 C 4.826229 3.621681 2.557668 1.476291 0.000000 26 C 6.052620 4.755424 3.029325 2.516824 1.405214 27 C 7.251147 6.013755 4.417032 3.789513 2.429211 28 C 7.444955 6.358964 5.234955 4.283850 2.807752 29 C 6.490952 5.566191 4.981638 3.770209 2.428846 30 C 5.122540 4.178528 3.803243 2.488644 1.405683 31 C 8.826925 7.775722 6.642768 5.716901 4.240819 32 H 6.660553 7.865576 9.920453 10.076491 11.420452 33 H 4.680991 5.300549 6.651061 7.248912 8.696853 34 H 3.901265 4.644014 6.322172 6.649041 8.021899 35 H 6.056224 7.133739 9.250587 8.982197 10.017420 36 H 1.083868 2.089349 4.481168 3.886041 4.940421 37 H 4.865927 3.510226 1.080504 2.234299 2.943596 38 H 6.239152 4.873176 2.723111 2.752473 2.168670 39 H 8.187955 6.904091 5.071016 4.664932 3.412206 40 H 6.967273 6.204145 5.926418 4.637628 3.412121 41 H 4.487527 3.784279 4.076339 2.677295 2.150838 42 H 2.713244 3.906638 6.133821 5.936207 7.128383 43 H 2.765453 3.474492 5.223538 5.385287 6.698766 26 27 28 29 30 26 C 0.000000 27 C 1.388645 0.000000 28 C 2.417779 1.405069 0.000000 29 C 2.794829 2.431358 1.405379 0.000000 30 C 2.420570 2.795542 2.418144 1.388252 0.000000 31 C 3.727497 2.458204 1.433068 2.460520 3.728989 32 H 12.561587 13.811959 14.033743 13.027295 11.697829 33 H 9.555920 10.908507 11.468638 10.769772 9.398508 34 H 9.038626 10.321209 10.698723 9.860878 8.512073 35 H 11.270509 12.297425 12.210744 11.068111 9.921446 36 H 6.274911 7.346565 7.334577 6.233402 4.932654 37 H 2.894055 4.230900 5.283674 5.316045 4.323654 38 H 1.084395 2.131862 3.392440 3.879099 3.410985 39 H 2.150226 1.084198 2.159875 3.413173 3.879728 40 H 3.879146 3.413044 2.159940 1.084329 2.149923 41 H 3.399105 3.878813 3.403046 2.148402 1.083324 42 H 8.339721 9.489041 9.597268 8.568880 7.281293 43 H 7.718214 8.967703 9.323631 8.503483 7.176723 31 32 33 34 35 31 C 0.000000 32 H 15.394576 0.000000 33 H 12.889516 4.169561 0.000000 34 H 12.088071 5.278524 3.877670 0.000000 35 H 13.419423 6.261021 7.392032 4.274613 0.000000 36 H 8.653622 6.856045 5.465422 4.526635 5.863183 37 H 6.619118 10.759389 7.263737 7.076226 10.179516 38 H 4.588181 12.562374 9.287678 8.956529 11.550480 39 H 2.678194 14.696098 11.626685 11.136923 13.265454 40 H 2.681361 13.367353 11.396114 10.371846 11.183888 41 H 4.606062 10.951614 8.968920 7.955135 9.059028 42 H 10.921380 4.594102 3.848865 4.532222 6.157664 43 H 10.699640 5.142683 2.790167 4.529297 7.271648 36 37 38 39 40 36 H 0.000000 37 H 5.558972 0.000000 38 H 6.633417 2.222641 0.000000 39 H 8.348998 4.673788 2.454577 0.000000 40 H 6.552232 6.340657 4.963383 4.307750 0.000000 41 H 4.119665 4.806425 4.304698 4.963008 2.480978 42 H 2.700700 7.109404 8.516266 10.423582 8.901121 43 H 3.316801 6.057568 7.686131 9.792500 9.030138 41 42 43 41 H 0.000000 42 H 6.538622 0.000000 43 H 6.660288 1.782305 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): 0.3101670 0.0577602 0.0546128 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 2787.1712018191 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000040 -0.000021 0.000005 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2528 1738. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.48D-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 -0.000000980 0.000000370 0.000002160 2 9 -0.000000683 -0.000000217 -0.000000517 3 9 -0.000002198 -0.000001577 -0.000001361 4 8 0.000002403 -0.000001914 -0.000000156 5 1 -0.000003201 -0.000000001 -0.000000321 6 7 0.000000016 -0.000000757 -0.000002196 7 7 0.000001537 0.000000167 -0.000000857 8 7 -0.000000696 -0.000001243 -0.000001816 9 7 0.000000429 -0.000000282 -0.000000108 10 7 0.000001459 -0.000000728 -0.000000342 11 6 -0.000002167 0.000002493 0.000000917 12 6 0.000000121 0.000001937 0.000001071 13 6 -0.000001224 -0.000000567 0.000001755 14 6 -0.000004964 0.000007112 -0.000001911 15 6 0.000002784 -0.000006537 0.000002376 16 6 0.000000268 0.000002057 -0.000000978 17 6 -0.000000223 0.000002248 0.000001368 18 6 0.000000046 -0.000001029 0.000000475 19 6 -0.000001866 -0.000000446 0.000000235 20 6 0.000002740 0.000003531 0.000001223 21 6 0.000000981 -0.000003012 -0.000001049 22 6 0.000001337 0.000000766 0.000000629 23 6 0.000001455 -0.000000151 -0.000003722 24 6 -0.000000683 0.000000727 0.000002893 25 6 0.000000734 0.000000768 -0.000000516 26 6 0.000000793 -0.000000075 -0.000001582 27 6 0.000000440 0.000001633 0.000000746 28 6 0.000001532 -0.000001922 -0.000001508 29 6 0.000000258 -0.000000195 0.000001453 30 6 0.000000843 -0.000002405 -0.000000793 31 6 -0.000000614 0.000000165 0.000002307 32 1 -0.000000432 0.000000177 -0.000001057 33 1 -0.000000638 -0.000000030 0.000000352 34 1 -0.000001011 -0.000000501 0.000000313 35 1 -0.000001005 0.000000363 0.000000079 36 1 -0.000000940 0.000000885 0.000000483 37 1 0.000000365 -0.000001149 0.000000153 38 1 0.000000578 -0.000001111 -0.000000187 39 1 0.000000728 -0.000000789 0.000000485 40 1 0.000000443 -0.000000050 0.000000475 41 1 0.000000332 0.000000216 -0.000000217 42 1 -0.000000015 0.000001181 -0.000000529 43 1 0.000000915 -0.000000106 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007112 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004753 RMS 0.000000732 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= -7.50D-10 DEPred=-5.78D-10 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.04D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00319 0.00380 0.00875 0.01037 Eigenvalues --- 0.01203 0.01468 0.01481 0.01624 0.01733 Eigenvalues --- 0.01756 0.01771 0.01947 0.02012 0.02018 Eigenvalues --- 0.02042 0.02056 0.02083 0.02088 0.02126 Eigenvalues --- 0.02130 0.02149 0.02159 0.02165 0.02203 Eigenvalues --- 0.02244 0.02261 0.02334 0.02422 0.02448 Eigenvalues --- 0.02469 0.03376 0.03745 0.04566 0.04854 Eigenvalues --- 0.05514 0.06256 0.06469 0.07023 0.07770 Eigenvalues --- 0.08002 0.08010 0.09542 0.12820 0.13473 Eigenvalues --- 0.15639 0.15748 0.15868 0.15985 0.15993 Eigenvalues --- 0.16002 0.16006 0.16010 0.16063 0.16115 Eigenvalues --- 0.16444 0.17883 0.19862 0.20620 0.22038 Eigenvalues --- 0.22642 0.22955 0.23319 0.23654 0.23844 Eigenvalues --- 0.24050 0.24131 0.24424 0.24877 0.25013 Eigenvalues --- 0.25043 0.25139 0.25313 0.25784 0.26198 Eigenvalues --- 0.26333 0.27711 0.31448 0.32895 0.33673 Eigenvalues --- 0.34432 0.34666 0.35009 0.35085 0.35293 Eigenvalues --- 0.35374 0.35397 0.35504 0.35574 0.35745 Eigenvalues --- 0.35934 0.35998 0.36669 0.37427 0.38598 Eigenvalues --- 0.39062 0.39672 0.40776 0.41253 0.41910 Eigenvalues --- 0.42874 0.43737 0.44088 0.44783 0.45178 Eigenvalues --- 0.45588 0.45947 0.46075 0.46788 0.48332 Eigenvalues --- 0.48615 0.50052 0.50617 0.50815 0.51111 Eigenvalues --- 0.52432 0.53312 0.54560 0.54957 0.58562 Eigenvalues --- 0.62974 0.64636 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.95922332D-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= 8.08214415D-04 Quartic linear search produced a step of 0.59987. Iteration 1 RMS(Cart)= 0.00012775 RMS(Int)= 0.00000000 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 3.38795 -0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22149 -0.00000 -0.00000 -0.00001 -0.00001 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 0.00000 2.59835 R5 1.83083 0.00000 -0.00000 0.00000 -0.00000 1.83083 R6 2.68564 0.00000 0.00001 0.00001 0.00001 2.68565 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 -0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53849 -0.00000 0.00000 -0.00000 0.00000 2.53849 R14 2.54772 0.00000 -0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 0.00000 2.19883 R16 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94426 0.00000 -0.00000 0.00000 0.00000 2.94427 R19 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 -0.00000 0.00000 0.00000 2.06523 R21 2.97815 -0.00000 -0.00001 -0.00002 -0.00003 2.97812 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64838 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64698 -0.00000 -0.00000 -0.00000 -0.00000 2.64698 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60580 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R32 2.04821 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64672 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 -0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 -0.00000 -0.00000 -0.00000 2.65547 R37 2.65636 -0.00000 -0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 -0.00000 0.00000 -0.00000 2.04921 R40 2.65520 -0.00000 -0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 -0.00000 0.00000 -0.00000 2.04908 R46 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90176 -0.00000 -0.00000 -0.00000 -0.00001 1.90175 A3 1.78872 -0.00000 -0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78427 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 -0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14953 -0.00000 -0.00000 -0.00000 -0.00000 2.14952 A11 2.12095 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00001 2.21360 A14 2.14149 -0.00000 -0.00000 -0.00000 -0.00001 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87479 -0.00000 -0.00000 -0.00001 -0.00001 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A19 1.88070 0.00000 -0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83185 0.00000 -0.00000 -0.00000 -0.00001 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95409 -0.00000 -0.00000 -0.00001 -0.00001 1.95408 A24 1.93279 -0.00000 0.00000 0.00000 0.00000 1.93279 A25 1.93781 -0.00000 -0.00000 -0.00001 -0.00001 1.93779 A26 1.86239 0.00000 0.00001 0.00002 0.00002 1.86241 A27 2.09780 0.00000 0.00001 0.00001 0.00001 2.09781 A28 2.11997 -0.00000 -0.00000 -0.00000 -0.00000 2.11996 A29 2.06409 -0.00000 -0.00000 -0.00000 -0.00001 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00001 2.08164 A31 2.13161 -0.00000 -0.00000 -0.00000 -0.00001 2.13160 A32 2.06819 -0.00000 -0.00000 0.00000 0.00000 2.06819 A33 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 0.00000 -0.00000 0.00000 -0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07723 -0.00000 -0.00000 -0.00000 -0.00000 2.07723 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12265 0.00000 -0.00000 0.00000 -0.00000 2.12265 A40 2.06235 -0.00000 -0.00000 -0.00000 -0.00001 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 0.00000 0.00001 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03714 -0.00000 -0.00000 0.00000 0.00000 2.03714 A45 2.00659 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 -0.00000 -0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 -0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09967 -0.00000 -0.00000 -0.00000 -0.00001 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99963 -0.00000 -0.00000 -0.00000 -0.00000 1.99963 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 -0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 0.00000 -0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A59 2.10533 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 -0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 -0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 0.00000 2.09076 A65 2.09477 0.00000 -0.00000 0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 0.00000 2.09766 A67 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 -0.00000 0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 -0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14143 0.00000 0.00001 0.00001 0.00001 3.14145 D1 -0.00527 -0.00000 -0.00001 -0.00000 -0.00001 -0.00527 D2 3.09056 0.00000 0.00000 0.00001 0.00001 3.09057 D3 -0.00105 0.00000 0.00001 0.00000 0.00001 -0.00104 D4 3.13348 0.00000 0.00001 0.00002 0.00002 3.13350 D5 -2.91606 -0.00000 -0.00000 -0.00002 -0.00003 -2.91608 D6 -0.82229 -0.00000 -0.00000 -0.00003 -0.00003 -0.82232 D7 1.26325 0.00000 0.00001 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0.78056 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08732 -0.00000 -0.00000 -0.00001 -0.00001 -3.08733 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13943 -0.00000 -0.00000 -0.00001 -0.00001 3.13942 D30 1.12464 0.00000 -0.00003 0.00001 -0.00002 1.12463 D31 -0.97828 0.00000 -0.00003 0.00002 -0.00001 -0.97829 D32 -3.04393 -0.00000 -0.00004 0.00000 -0.00004 -3.04397 D33 -3.06663 -0.00000 -0.00003 0.00001 -0.00002 -3.06665 D34 1.11363 0.00000 -0.00003 0.00001 -0.00002 1.11361 D35 -0.95202 -0.00000 -0.00004 -0.00001 -0.00004 -0.95206 D36 -0.98339 0.00000 -0.00003 0.00001 -0.00002 -0.98342 D37 -3.08632 0.00000 -0.00003 0.00001 -0.00002 -3.08634 D38 1.13122 -0.00000 -0.00004 -0.00000 -0.00004 1.13117 D39 -0.04850 -0.00000 -0.00001 -0.00001 -0.00001 -0.04852 D40 -3.13376 -0.00000 -0.00000 -0.00001 -0.00002 -3.13378 D41 1.98468 0.00000 -0.00001 -0.00001 -0.00002 1.98466 D42 -1.10057 0.00000 -0.00001 -0.00001 -0.00002 -1.10060 D43 -2.18756 -0.00000 -0.00001 -0.00001 -0.00002 -2.18758 D44 1.01037 -0.00000 -0.00001 -0.00001 -0.00002 1.01035 D45 0.12332 0.00000 0.00001 0.00006 0.00007 0.12339 D46 -3.01187 0.00000 0.00001 0.00005 0.00005 -3.01182 D47 -1.91778 0.00000 0.00002 0.00007 0.00010 -1.91769 D48 1.23022 0.00000 0.00002 0.00006 0.00007 1.23029 D49 2.25767 0.00000 0.00002 0.00006 0.00008 2.25775 D50 -0.87752 0.00000 0.00001 0.00005 0.00006 -0.87745 D51 -3.10762 -0.00000 -0.00000 -0.00001 -0.00001 -3.10762 D52 -0.03049 0.00000 0.00001 0.00001 0.00002 -0.03047 D53 -0.02058 -0.00000 -0.00000 -0.00000 -0.00001 -0.02058 D54 3.05655 0.00000 0.00001 0.00001 0.00002 3.05657 D55 0.05696 -0.00000 0.00001 -0.00001 -0.00000 0.05696 D56 -3.13055 0.00000 0.00000 0.00001 0.00002 -3.13053 D57 -3.02935 -0.00000 0.00001 -0.00001 -0.00000 -3.02936 D58 0.06633 0.00000 0.00000 0.00001 0.00002 0.06634 D59 -3.13592 -0.00000 -0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05542 -0.00000 0.00000 -0.00000 -0.00000 -0.05542 D61 0.06779 -0.00000 -0.00001 -0.00002 -0.00003 0.06776 D62 -3.13490 -0.00000 -0.00001 -0.00002 -0.00003 -3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08814 0.00000 0.00000 -0.00000 0.00000 0.08814 D65 0.08495 0.00000 0.00000 0.00000 0.00000 0.08495 D66 -2.99160 0.00000 -0.00000 0.00000 -0.00000 -2.99160 D67 -0.03873 0.00000 -0.00000 0.00001 0.00001 -0.03872 D68 3.03475 0.00000 0.00000 0.00001 0.00001 3.03476 D69 3.05815 0.00000 -0.00001 0.00001 0.00001 3.05816 D70 -0.03645 -0.00000 -0.00000 -0.00001 -0.00002 -0.03647 D71 0.06700 -0.00000 -0.00002 -0.00003 -0.00005 0.06695 D72 -3.12455 -0.00000 -0.00001 -0.00002 -0.00003 -3.12458 D73 -3.08090 -0.00000 -0.00001 -0.00002 -0.00003 -3.08093 D74 0.01073 -0.00000 -0.00001 -0.00000 -0.00001 0.01072 D75 0.00729 -0.00000 -0.00001 -0.00000 -0.00001 0.00728 D76 3.13896 -0.00000 -0.00000 0.00001 0.00001 3.13897 D77 -3.12657 -0.00000 -0.00001 -0.00002 -0.00002 -3.12659 D78 0.00511 0.00000 -0.00000 -0.00001 -0.00001 0.00510 D79 -3.08433 -0.00000 -0.00006 -0.00015 -0.00021 -3.08454 D80 0.05704 -0.00000 -0.00006 -0.00014 -0.00020 0.05684 D81 0.06768 -0.00000 -0.00007 -0.00015 -0.00022 0.06745 D82 -3.07414 -0.00000 -0.00007 -0.00015 -0.00022 -3.07436 D83 -3.13926 0.00000 -0.00000 -0.00000 -0.00001 -3.13927 D84 0.00760 -0.00000 -0.00001 -0.00002 -0.00002 0.00758 D85 0.00255 -0.00000 -0.00000 -0.00001 -0.00001 0.00254 D86 -3.13377 -0.00000 -0.00001 -0.00002 -0.00003 -3.13380 D87 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00001 0.00001 -0.00232 D90 3.14013 0.00000 0.00000 0.00001 0.00001 3.14014 D91 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13548 0.00000 0.00001 0.00002 0.00002 3.13550 D94 -0.00425 0.00000 0.00000 0.00001 0.00001 -0.00424 D95 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00001 0.00001 3.13884 D98 -0.00191 -0.00000 0.00000 0.00000 0.00001 -0.00191 D99 0.00113 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D102 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000680 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-3.995216D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177032 5.324026 7.730564 2 9 0 -0.344379 7.440202 1.384693 3 9 0 2.915435 10.184030 4.809383 4 8 0 2.686255 5.923240 5.016087 5 1 0 1.735484 5.738941 4.989488 6 7 0 5.236139 6.059095 1.637511 7 7 0 4.965820 8.136602 2.516416 8 7 0 4.761293 7.181172 3.467704 9 7 0 1.865178 7.709368 8.759084 10 7 0 -0.067951 9.174032 15.990705 11 6 0 5.245721 7.410637 1.445457 12 6 0 4.924417 5.954533 2.918386 13 6 0 4.394813 7.545839 4.820590 14 6 0 2.881796 7.326980 5.121199 15 6 0 1.988148 8.114327 4.089160 16 6 0 1.181995 7.417256 3.179052 17 6 0 0.432315 8.130374 2.249961 18 6 0 0.407769 9.530827 2.237926 19 6 0 1.238037 10.189748 3.119924 20 6 0 2.024366 9.510151 4.007842 21 6 0 2.527558 7.837081 6.468329 22 6 0 2.184036 7.111998 7.598926 23 6 0 1.745930 5.482407 9.372265 24 6 0 1.628222 6.826048 9.749650 25 6 0 1.266173 7.309282 11.096808 26 6 0 1.077540 6.425053 12.172531 27 6 0 0.734474 6.900024 13.431518 28 6 0 0.573750 8.280416 13.638643 29 6 0 0.762284 9.173455 12.569986 30 6 0 1.104871 8.688510 11.315113 31 6 0 0.219680 8.774264 14.936501 32 1 0 5.470786 7.871101 0.493422 33 1 0 4.805034 5.041967 3.483076 34 1 0 1.166252 6.335747 3.134736 35 1 0 -0.299661 10.040826 1.586901 36 1 0 2.528298 8.913205 6.597671 37 1 0 1.592173 4.604227 9.982714 38 1 0 1.201835 5.356303 12.037482 39 1 0 0.591668 6.210775 14.256156 40 1 0 0.638795 10.238797 12.729877 41 1 0 1.251193 9.371923 10.487388 42 1 0 4.648245 8.594813 4.954964 43 1 0 4.966178 6.936395 5.525208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148832 0.000000 3 F 5.718231 5.466578 0.000000 4 O 2.826084 4.967187 4.271953 0.000000 5 H 2.807244 4.496072 4.602557 0.968834 0.000000 6 N 6.857387 5.754437 5.697501 4.234990 4.857245 7 N 6.547921 5.473936 3.695096 4.042740 4.722280 8 N 5.319715 5.520318 3.771531 2.878483 3.681219 9 N 2.616288 7.703002 4.777774 4.227819 4.255498 10 N 9.385756 14.711159 11.616482 11.772661 11.665291 11 C 7.298861 5.590508 4.943475 4.638170 5.260845 12 C 5.576981 5.685037 5.049804 3.067686 3.808574 13 C 4.280532 5.854613 3.024688 2.364364 3.219540 14 C 3.364120 4.937864 2.874211 1.421187 1.962969 15 C 4.591436 3.634456 2.379548 2.479397 2.552819 16 C 5.107639 2.355859 3.649360 2.805277 2.529973 17 C 6.399738 1.352139 4.115098 4.195610 3.862928 18 C 7.141186 2.380010 3.650678 5.091598 4.869529 19 C 6.768675 3.615946 2.380750 4.888340 4.853081 20 C 5.604071 4.095919 1.374985 3.784256 3.907570 21 C 2.834000 5.852255 2.900123 2.407692 2.686363 22 C 1.792826 6.716941 4.213534 2.887287 2.982558 23 C 1.704733 8.485498 6.655290 4.478262 4.390291 24 C 2.575649 8.616313 6.110580 4.933671 4.883897 25 C 4.012792 9.845618 7.107457 6.396320 6.323415 26 C 4.706613 10.928396 8.468985 7.352174 7.245671 27 C 6.088153 12.107094 9.480637 8.693850 8.580094 28 C 6.798246 12.316989 9.330759 9.185174 9.089368 29 C 6.343470 11.372760 8.116913 8.445528 8.378959 30 C 5.031726 10.112954 6.916591 7.058698 7.007935 31 C 8.225624 13.628991 10.574169 10.612584 10.509706 32 H 8.349409 5.898829 5.523313 5.657056 6.221993 33 H 5.002710 6.055675 5.636531 2.759708 3.489582 34 H 4.813200 2.562124 4.546797 2.453580 2.029854 35 H 8.131839 2.608857 4.554310 6.134291 5.850267 36 H 3.780085 6.131652 2.227744 3.386185 3.645649 37 H 2.435641 9.258453 7.723249 5.253969 5.122541 38 H 4.416060 10.964275 8.859389 7.198951 7.078518 39 H 6.773702 12.963882 10.508480 9.478862 9.348908 40 H 7.177345 11.726550 8.241378 9.072964 9.020258 41 H 4.984248 9.441211 5.972349 6.624799 6.607572 42 H 4.950647 6.245499 2.355724 3.315184 4.079384 43 H 3.904186 6.752755 3.907056 2.546319 3.486872 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050067 6.983367 6.055178 0.000000 10 N 15.615710 14.421220 13.569033 7.627488 0.000000 11 C 1.365153 1.323754 2.092083 8.062659 15.585536 12 C 1.322401 2.219171 1.353885 6.822913 14.358776 13 C 3.612510 2.446277 1.448306 4.683752 12.138318 14 C 4.391645 3.432716 2.507551 3.796570 11.413097 15 C 4.558948 3.367573 2.991207 4.689062 12.124244 16 C 4.545000 3.908180 3.598670 5.629283 12.991808 17 C 5.267068 4.541332 4.596078 6.678251 13.789400 18 C 5.977171 4.774646 5.097686 6.925839 13.765629 19 C 5.936721 4.298371 4.646053 6.192392 12.976683 20 C 5.276717 3.572554 3.634097 5.083548 12.168804 21 C 5.816738 4.653219 3.797833 2.388016 9.959908 22 C 6.779557 5.883880 4.869705 1.343313 8.930028 23 C 8.505325 8.025902 6.844126 2.312913 7.792433 24 C 8.911345 8.073214 7.028875 1.348192 6.880466 25 C 10.334500 9.380563 8.392586 2.446186 5.404388 26 C 11.332013 10.549345 9.482392 3.731147 4.842261 27 C 12.651907 11.771698 10.750437 4.874953 3.516311 28 C 13.065194 11.958884 11.054042 5.079761 2.596638 29 C 12.216121 10.946189 10.139665 4.228817 3.520030 30 C 10.846067 9.624375 8.787679 2.840786 4.844833 31 C 14.470665 13.311310 12.437745 6.480906 1.163569 32 H 2.155774 2.101901 3.134603 9.019298 16.508817 33 H 2.150933 3.246082 2.139707 6.602579 14.044954 34 H 4.345365 4.249955 3.708090 5.831692 13.223278 35 H 6.819224 5.675857 6.109688 7.846173 14.431722 36 H 6.330998 4.816770 4.216977 2.561378 9.748725 37 H 9.221580 8.922151 7.689559 3.348687 7.728848 38 H 11.177160 10.608880 9.457324 4.089600 5.640513 39 H 13.447093 12.675311 11.606814 5.838270 3.496377 40 H 12.714010 11.289693 10.589235 4.865102 3.502316 41 H 10.255484 8.880364 8.148384 2.475500 5.662667 42 H 4.216749 2.501465 2.055019 4.795916 12.015224 43 H 3.994586 3.239340 2.082118 4.546609 11.826924 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371067 3.302771 1.558039 0.000000 15 C 4.253955 3.828459 2.578800 1.575952 0.000000 16 C 4.418061 4.026565 3.610177 2.582519 1.401459 17 C 4.932963 5.035877 4.759329 3.858679 2.409052 18 C 5.341254 5.801122 5.148481 4.392153 2.816228 19 C 5.156436 5.618458 4.455082 3.860373 2.410281 20 C 4.620705 4.715892 3.184039 2.596341 1.398660 21 C 5.727086 4.678783 2.507290 1.483390 2.455254 22 C 6.879555 5.545887 3.576996 2.583063 3.655337 23 C 8.876987 7.209593 5.656154 4.771185 5.907357 24 C 9.076765 7.634828 5.698048 4.821300 5.816386 25 C 10.440098 9.061163 7.016784 6.190190 7.090590 26 C 11.550551 10.032898 8.143187 7.334173 8.308052 27 C 12.817088 11.356739 9.378872 8.593875 9.503993 28 C 13.086544 11.800930 9.638370 8.875977 9.655088 29 C 12.122866 10.992642 8.711919 7.961547 8.634170 30 C 10.779133 9.621257 7.369412 6.586030 7.302346 31 C 14.461288 13.210621 11.012376 10.272373 11.010350 32 H 1.081227 3.138822 4.470783 5.330596 5.011713 33 H 3.155423 1.079770 2.868204 3.406402 4.212076 34 H 4.544351 3.783641 3.837973 2.805650 2.179401 35 H 6.139150 6.764735 6.222523 5.475206 3.899586 36 H 6.015598 5.294551 2.917462 2.195687 2.687488 37 H 9.700986 7.926658 6.569277 5.719340 6.871068 38 H 11.522339 9.867796 8.189792 7.385175 8.449899 39 H 13.682613 12.140156 10.260419 9.483566 10.437502 40 H 12.512410 11.531992 9.160596 8.449954 8.999784 41 H 10.077670 9.080800 6.732721 5.969644 6.562162 42 H 3.751785 3.345893 1.087489 2.180683 2.838415 43 H 4.116724 2.785914 1.092870 2.158803 3.509761 16 17 18 19 20 16 C 0.000000 17 C 1.390600 0.000000 18 C 2.439740 1.400720 0.000000 19 C 2.773689 2.376351 1.378927 0.000000 20 C 2.403475 2.743822 2.397168 1.366954 0.000000 21 C 3.578566 4.719184 5.025792 4.290655 3.017675 22 C 4.542307 5.719882 6.143791 5.516241 4.321170 23 C 6.512876 7.711325 8.311388 7.842753 6.713962 24 C 6.612216 7.705634 8.076591 7.444460 6.350566 25 C 7.918939 8.923913 9.173434 8.481070 7.461375 26 C 9.048648 10.088698 10.430283 9.805528 8.779320 27 C 10.275255 11.253101 11.503232 10.835351 9.863176 28 C 10.512756 11.390549 11.470284 10.711222 9.816764 29 C 9.562951 10.377853 10.344315 9.516452 8.661208 30 C 8.235139 9.107186 9.142798 8.332620 7.410585 31 C 11.874558 12.704649 12.722483 11.944544 11.101081 32 H 5.080582 5.342176 5.606437 5.494616 5.188010 33 H 4.342906 5.493587 6.405951 6.273356 5.288872 34 H 1.082531 2.131239 3.404130 3.854698 3.402281 35 H 3.407840 2.150643 1.088297 2.176431 3.397598 36 H 3.967033 4.889638 4.887277 3.922889 2.705089 37 H 7.373682 8.577556 9.255050 8.855583 7.742996 38 H 9.095037 10.202117 10.681221 10.143290 9.077782 39 H 11.158239 12.159728 12.469739 11.843381 10.861235 40 H 9.973686 10.691900 10.518347 9.628743 8.861412 41 H 7.565533 8.370617 8.293988 7.412728 6.526977 42 H 4.068832 5.030588 5.122505 4.188163 2.935920 43 H 4.478361 5.719156 6.190024 5.501703 4.192956 21 22 23 24 25 21 C 0.000000 22 C 1.386363 0.000000 23 C 3.819461 2.447905 0.000000 24 C 3.549375 2.239712 1.400587 0.000000 25 C 4.826229 3.621681 2.557672 1.476289 0.000000 26 C 6.052628 4.755428 3.029325 2.516824 1.405213 27 C 7.251154 6.013759 4.417036 3.789514 2.429211 28 C 7.444953 6.358963 5.234963 4.283850 2.807753 29 C 6.490941 5.566186 4.981647 3.770208 2.428847 30 C 5.122527 4.178520 3.803249 2.488641 1.405682 31 C 8.826922 7.775721 6.642776 5.716902 4.240821 32 H 6.660575 7.865567 9.920397 10.076467 11.420429 33 H 4.680950 5.300460 6.650914 7.248794 8.696733 34 H 3.901282 4.644076 6.322262 6.649128 8.021991 35 H 6.056236 7.133808 9.250704 8.982315 10.017559 36 H 1.083869 2.089347 4.481165 3.886043 4.940421 37 H 4.865922 3.510223 1.080505 2.234303 2.943605 38 H 6.239172 4.873188 2.723109 2.752477 2.168671 39 H 8.187966 6.904096 5.071018 4.664933 3.412207 40 H 6.967256 6.204136 5.926428 4.637626 3.412122 41 H 4.487503 3.784266 4.076346 2.677291 2.150838 42 H 2.713253 3.906610 6.133764 5.936167 7.128341 43 H 2.765426 3.474400 5.223402 5.385168 6.698643 26 27 28 29 30 26 C 0.000000 27 C 1.388647 0.000000 28 C 2.417780 1.405068 0.000000 29 C 2.794829 2.431358 1.405380 0.000000 30 C 2.420568 2.795541 2.418145 1.388252 0.000000 31 C 3.727499 2.458203 1.433069 2.460521 3.728991 32 H 12.561579 13.811950 14.033722 13.027261 11.697793 33 H 9.555823 10.908406 11.468515 10.769631 9.398365 34 H 9.038672 10.321268 10.698825 9.861021 8.512216 35 H 11.270583 12.297521 12.210912 11.068343 9.921672 36 H 6.274923 7.346575 7.334573 6.233384 4.932635 37 H 2.894055 4.230908 5.283689 5.316064 4.323670 38 H 1.084395 2.131862 3.392439 3.879099 3.410985 39 H 2.150227 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413043 2.159940 1.084328 2.149925 41 H 3.399104 3.878812 3.403046 2.148403 1.083324 42 H 8.339729 9.489040 9.597221 8.568786 7.281193 43 H 7.718153 8.967630 9.323500 8.503297 7.176531 31 32 33 34 35 31 C 0.000000 32 H 15.394556 0.000000 33 H 12.889393 4.169563 0.000000 34 H 12.088177 5.278529 3.877621 0.000000 35 H 13.419602 6.261107 7.392021 4.274612 0.000000 36 H 8.653618 6.856098 5.465410 4.526630 5.863164 37 H 6.619135 10.759311 7.263566 7.076325 10.179652 38 H 4.588180 12.562383 9.287610 8.956532 11.550492 39 H 2.678193 14.696099 11.626599 11.136954 13.265510 40 H 2.681362 13.367310 11.395960 10.372018 11.184177 41 H 4.606063 10.951566 8.968762 7.955318 9.059318 42 H 10.921332 4.594093 3.848863 4.532206 6.157643 43 H 10.699507 5.142682 2.790183 4.529302 7.271644 36 37 38 39 40 36 H 0.000000 37 H 5.558969 0.000000 38 H 6.633445 2.222623 0.000000 39 H 8.349015 4.673790 2.454575 0.000000 40 H 6.552203 6.340680 4.963383 4.307749 0.000000 41 H 4.119626 4.806443 4.304698 4.963007 2.480979 42 H 2.700748 7.109334 8.516323 10.423609 8.900992 43 H 3.316808 6.057416 7.686136 9.792462 9.029915 41 42 43 41 H 0.000000 42 H 6.538470 0.000000 43 H 6.660041 1.782305 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): 0.3101668 0.0577599 0.0546126 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 2787.1695702647 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000138 -0.000072 0.000032 Rot= 1.000000 0.000001 -0.000001 -0.000005 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2611 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1711. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1973 734. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 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 -0.000000166 0.000000823 0.000000548 2 9 -0.000000865 0.000000013 -0.000000195 3 9 -0.000002152 -0.000000826 -0.000001957 4 8 0.000003459 0.000000768 0.000000281 5 1 -0.000003790 -0.000000258 -0.000000289 6 7 0.000000179 0.000000334 -0.000001592 7 7 -0.000000902 0.000000455 -0.000000418 8 7 0.000000844 -0.000000302 -0.000001593 9 7 0.000000515 0.000000156 0.000000082 10 7 0.000001066 -0.000000953 -0.000000627 11 6 -0.000000748 0.000000630 0.000000654 12 6 -0.000001560 0.000001459 0.000001045 13 6 -0.000000045 0.000000242 0.000000762 14 6 -0.000002673 0.000000935 -0.000000559 15 6 0.000000287 -0.000002051 -0.000000569 16 6 -0.000000046 0.000000260 -0.000000011 17 6 0.000000017 0.000002261 0.000001722 18 6 0.000000199 -0.000000783 0.000000300 19 6 -0.000002046 -0.000000604 -0.000000894 20 6 0.000002543 0.000002322 0.000003097 21 6 0.000000662 -0.000000596 -0.000000584 22 6 0.000000220 -0.000000695 0.000000177 23 6 0.000000674 -0.000000309 -0.000001560 24 6 -0.000000106 -0.000000002 0.000001499 25 6 0.000000594 0.000000350 -0.000000567 26 6 0.000000500 0.000000206 0.000000339 27 6 0.000000740 0.000000588 -0.000000597 28 6 0.000000932 -0.000001187 -0.000001023 29 6 0.000000464 -0.000000942 0.000000858 30 6 0.000000374 -0.000000805 0.000000006 31 6 0.000000384 0.000000320 0.000002009 32 1 -0.000000464 0.000000318 -0.000000796 33 1 -0.000000351 -0.000000224 -0.000000413 34 1 -0.000000483 -0.000000353 -0.000000399 35 1 -0.000000682 0.000000557 0.000000158 36 1 -0.000000367 0.000000224 0.000000597 37 1 0.000000319 -0.000000794 0.000000272 38 1 0.000000673 -0.000001081 -0.000000247 39 1 0.000000724 -0.000000854 0.000000498 40 1 0.000000427 0.000000082 0.000000395 41 1 0.000000354 0.000000044 0.000000006 42 1 -0.000000478 0.000000676 -0.000000085 43 1 0.000000779 -0.000000402 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003790 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003661 RMS 0.000000495 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= -5.32D-10 DEPred=-4.00D-10 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.01D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00367 0.00394 0.00789 0.01031 Eigenvalues --- 0.01223 0.01466 0.01472 0.01624 0.01733 Eigenvalues --- 0.01756 0.01774 0.01947 0.02012 0.02018 Eigenvalues --- 0.02037 0.02074 0.02083 0.02088 0.02126 Eigenvalues --- 0.02130 0.02150 0.02159 0.02165 0.02199 Eigenvalues --- 0.02244 0.02257 0.02338 0.02420 0.02446 Eigenvalues --- 0.02486 0.03430 0.03716 0.04578 0.04850 Eigenvalues --- 0.05527 0.06318 0.06404 0.07008 0.07746 Eigenvalues --- 0.07995 0.08054 0.09510 0.12820 0.13639 Eigenvalues --- 0.15601 0.15761 0.15925 0.15985 0.15994 Eigenvalues --- 0.16002 0.16009 0.16012 0.16057 0.16184 Eigenvalues --- 0.16380 0.17657 0.19487 0.20945 0.22048 Eigenvalues --- 0.22651 0.22970 0.23421 0.23654 0.23845 Eigenvalues --- 0.24057 0.24138 0.24443 0.24849 0.25018 Eigenvalues --- 0.25053 0.25124 0.25304 0.25783 0.26008 Eigenvalues --- 0.26543 0.27604 0.31334 0.32843 0.33715 Eigenvalues --- 0.34385 0.34670 0.35009 0.35085 0.35302 Eigenvalues --- 0.35376 0.35397 0.35522 0.35572 0.35734 Eigenvalues --- 0.35933 0.35998 0.36659 0.36994 0.38598 Eigenvalues --- 0.39024 0.39853 0.40663 0.41275 0.41914 Eigenvalues --- 0.42890 0.43789 0.44104 0.44644 0.45021 Eigenvalues --- 0.45434 0.45987 0.46082 0.46357 0.48290 Eigenvalues --- 0.48710 0.50020 0.50565 0.50826 0.51054 Eigenvalues --- 0.52486 0.53286 0.54527 0.54964 0.58773 Eigenvalues --- 0.61495 0.64639 1.26087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.46584159D-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= 6.95945130D-04 Quartic linear search produced a step of 0.08925. Iteration 1 RMS(Cart)= 0.00006433 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38795 R2 3.22148 -0.00000 -0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59835 -0.00000 0.00000 -0.00001 -0.00000 2.59834 R5 1.83083 0.00000 -0.00000 0.00000 0.00000 1.83083 R6 2.68565 -0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57977 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57699 R10 2.50153 -0.00000 -0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53849 0.00000 0.00000 0.00000 0.00000 2.53849 R14 2.54771 0.00000 -0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97812 -0.00000 -0.00000 -0.00001 -0.00001 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64698 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60580 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 -0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 -0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 -0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 -0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 -0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 -0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 -0.00000 0.00000 0.00000 2.04908 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 -0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 -0.00000 -0.00000 -0.00001 1.90175 A3 1.78872 -0.00000 -0.00000 -0.00000 -0.00000 1.78872 A4 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A5 1.91099 0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21360 -0.00000 0.00000 0.00000 0.00000 2.21360 A14 2.14148 0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 -0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 -0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 -0.00000 -0.00000 1.94659 A23 1.95408 -0.00000 -0.00000 -0.00000 -0.00000 1.95407 A24 1.93279 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93779 -0.00000 -0.00000 -0.00001 -0.00001 1.93779 A26 1.86241 0.00000 0.00000 0.00002 0.00002 1.86243 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.11996 0.00000 -0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08165 A31 2.13160 0.00000 -0.00000 -0.00000 -0.00000 2.13160 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 -0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 A37 2.07723 0.00000 -0.00000 0.00000 0.00000 2.07723 A38 2.15327 -0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12265 0.00000 -0.00000 0.00000 0.00000 2.12265 A40 2.06235 0.00000 -0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03714 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 -0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 -0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 -0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 -0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99963 -0.00000 -0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 -0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 -0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 -0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 -0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 0.00000 -0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 0.00000 -0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 -0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00527 0.00000 -0.00000 0.00000 0.00000 -0.00527 D2 3.09057 -0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91608 0.00000 -0.00000 -0.00001 -0.00001 -2.91609 D6 -0.82232 -0.00000 -0.00000 -0.00001 -0.00002 -0.82233 D7 1.26325 0.00000 -0.00000 0.00000 0.00000 1.26325 D8 0.00272 0.00000 0.00000 0.00001 0.00001 0.00273 D9 3.13728 0.00000 -0.00000 0.00001 0.00001 3.13729 D10 -0.00454 -0.00000 0.00000 -0.00002 -0.00002 -0.00456 D11 3.13479 -0.00000 -0.00000 -0.00000 -0.00000 3.13479 D12 -0.00303 -0.00000 0.00000 -0.00002 -0.00002 -0.00305 D13 -3.11962 -0.00000 0.00000 -0.00001 -0.00001 -3.11963 D14 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 -0.00000 0.00001 0.00001 -3.13450 D16 0.00503 0.00000 -0.00000 0.00003 0.00002 0.00505 D17 -3.13440 0.00000 -0.00000 0.00001 0.00001 -3.13440 D18 3.11876 0.00000 -0.00000 0.00002 0.00002 3.11878 D19 -0.02067 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79832 -0.00000 0.00000 0.00001 0.00001 1.79833 D21 -0.31684 0.00000 0.00000 0.00002 0.00002 -0.31682 D22 -2.39163 0.00000 0.00000 0.00002 0.00002 -2.39161 D23 -1.31267 -0.00000 0.00000 0.00002 0.00002 -1.31265 D24 2.85536 0.00000 0.00000 0.00003 0.00003 2.85538 D25 0.78056 0.00000 0.00000 0.00003 0.00003 0.78059 D26 0.01039 -0.00000 0.00000 -0.00000 0.00000 0.01039 D27 -3.08733 -0.00000 -0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D29 3.13942 0.00000 -0.00000 0.00000 -0.00000 3.13942 D30 1.12463 0.00000 -0.00000 0.00006 0.00006 1.12468 D31 -0.97829 0.00000 -0.00000 0.00006 0.00006 -0.97824 D32 -3.04397 -0.00000 -0.00000 0.00005 0.00004 -3.04392 D33 -3.06665 -0.00000 -0.00000 0.00005 0.00005 -3.06660 D34 1.11361 0.00000 -0.00000 0.00005 0.00005 1.11366 D35 -0.95206 -0.00000 -0.00000 0.00004 0.00004 -0.95203 D36 -0.98342 0.00000 -0.00000 0.00005 0.00005 -0.98337 D37 -3.08634 0.00000 -0.00000 0.00006 0.00005 -3.08629 D38 1.13117 -0.00000 -0.00000 0.00004 0.00004 1.13121 D39 -0.04852 -0.00000 -0.00000 -0.00001 -0.00002 -0.04853 D40 -3.13378 -0.00000 -0.00000 -0.00001 -0.00002 -3.13379 D41 1.98466 0.00000 -0.00000 -0.00002 -0.00002 1.98464 D42 -1.10060 0.00000 -0.00000 -0.00002 -0.00002 -1.10062 D43 -2.18758 -0.00000 -0.00000 -0.00002 -0.00002 -2.18760 D44 1.01035 -0.00000 -0.00000 -0.00002 -0.00002 1.01033 D45 0.12339 0.00000 0.00001 0.00003 0.00003 0.12343 D46 -3.01182 0.00000 0.00000 0.00001 0.00002 -3.01180 D47 -1.91769 -0.00000 0.00001 0.00004 0.00004 -1.91764 D48 1.23029 -0.00000 0.00001 0.00002 0.00003 1.23032 D49 2.25775 0.00000 0.00001 0.00003 0.00004 2.25780 D50 -0.87745 0.00000 0.00001 0.00002 0.00003 -0.87743 D51 -3.10762 -0.00000 -0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 0.00000 0.00001 -0.03046 D53 -0.02058 -0.00000 -0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 -0.00000 0.00000 0.00000 0.00001 3.05657 D55 0.05696 0.00000 -0.00000 0.00000 0.00000 0.05696 D56 -3.13053 -0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02936 0.00000 -0.00000 0.00000 0.00000 -3.02935 D58 0.06634 -0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 -0.00000 -0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05542 0.00000 -0.00000 0.00000 0.00000 -0.05542 D61 0.06776 -0.00000 -0.00000 -0.00001 -0.00001 0.06775 D62 -3.13492 0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D63 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08814 0.00000 0.00000 -0.00000 -0.00000 0.08814 D65 0.08495 -0.00000 0.00000 -0.00001 -0.00001 0.08495 D66 -2.99160 -0.00000 -0.00000 -0.00001 -0.00001 -2.99161 D67 -0.03872 0.00000 0.00000 0.00001 0.00001 -0.03871 D68 3.03476 0.00000 0.00000 0.00001 0.00001 3.03477 D69 3.05816 -0.00000 0.00000 -0.00001 -0.00001 3.05815 D70 -0.03647 -0.00000 -0.00000 -0.00000 -0.00001 -0.03647 D71 0.06695 -0.00000 -0.00000 -0.00003 -0.00003 0.06692 D72 -3.12458 -0.00000 -0.00000 -0.00002 -0.00003 -3.12461 D73 -3.08093 -0.00000 -0.00000 -0.00001 -0.00002 -3.08095 D74 0.01072 -0.00000 -0.00000 -0.00001 -0.00001 0.01071 D75 0.00728 -0.00000 -0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 -0.00000 0.00000 0.00000 -3.12659 D78 0.00510 -0.00000 -0.00000 0.00000 0.00000 0.00510 D79 -3.08454 0.00000 -0.00002 0.00004 0.00002 -3.08452 D80 0.05684 0.00000 -0.00002 0.00004 0.00002 0.05686 D81 0.06745 0.00000 -0.00002 0.00004 0.00002 0.06747 D82 -3.07436 0.00000 -0.00002 0.00004 0.00002 -3.07434 D83 -3.13927 0.00000 -0.00000 0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 -0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 -0.00000 0.00000 0.00000 0.00254 D86 -3.13380 -0.00000 -0.00000 0.00000 0.00000 -3.13380 D87 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D97 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.761878D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176986 5.324014 7.730578 2 9 0 -0.344289 7.440183 1.384579 3 9 0 2.915403 10.184003 4.809388 4 8 0 2.686194 5.923216 5.016096 5 1 0 1.735419 5.738931 4.989485 6 7 0 5.236128 6.059184 1.637494 7 7 0 4.965848 8.136656 2.516493 8 7 0 4.761270 7.181185 3.467730 9 7 0 1.865149 7.709360 8.759093 10 7 0 -0.067874 9.174054 15.990737 11 6 0 5.245757 7.410735 1.445506 12 6 0 4.924354 5.954568 2.918353 13 6 0 4.394775 7.545798 4.820628 14 6 0 2.881746 7.326958 5.121202 15 6 0 1.988140 8.114301 4.089134 16 6 0 1.182020 7.417233 3.178994 17 6 0 0.432372 8.130354 2.249878 18 6 0 0.407828 9.530806 2.237842 19 6 0 1.238062 10.189722 3.119874 20 6 0 2.024361 9.510126 4.007819 21 6 0 2.527497 7.837064 6.468327 22 6 0 2.183992 7.111986 7.598932 23 6 0 1.745906 5.482401 9.372282 24 6 0 1.628205 6.826044 9.749666 25 6 0 1.266176 7.309284 11.096826 26 6 0 1.077579 6.425060 12.172560 27 6 0 0.734532 6.900036 13.431550 28 6 0 0.573790 8.280427 13.638667 29 6 0 0.762289 9.173461 12.570000 30 6 0 1.104857 8.688511 11.315123 31 6 0 0.219738 8.774280 14.936530 32 1 0 5.470867 7.871237 0.493500 33 1 0 4.804920 5.041979 3.482994 34 1 0 1.166272 6.335724 3.134678 35 1 0 -0.299575 10.040807 1.586789 36 1 0 2.528225 8.913188 6.597666 37 1 0 1.592152 4.604222 9.982735 38 1 0 1.201890 5.356311 12.037516 39 1 0 0.591754 6.210792 14.256197 40 1 0 0.638786 10.238802 12.729886 41 1 0 1.251153 9.371920 10.487390 42 1 0 4.648224 8.594763 4.955048 43 1 0 4.966121 6.936314 5.525229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148895 0.000000 3 F 5.718226 5.466576 0.000000 4 O 2.826083 4.967185 4.271952 0.000000 5 H 2.807263 4.496086 4.602550 0.968835 0.000000 6 N 6.857441 5.754318 5.697439 4.235045 4.857301 7 N 6.547930 5.473926 3.695041 4.042791 4.722335 8 N 5.319726 5.520265 3.771496 2.878518 3.681251 9 N 2.616288 7.703086 4.777768 4.227819 4.255510 10 N 9.385756 14.711307 11.616475 11.772662 11.665310 11 C 7.298897 5.590456 4.943406 4.638232 5.260912 12 C 5.577019 5.684902 5.049754 3.067715 3.808596 13 C 4.280505 5.854598 3.024698 2.364367 3.219543 14 C 3.364121 4.937861 2.874208 1.421189 1.962968 15 C 4.591457 3.634457 2.379548 2.479393 2.552818 16 C 5.107684 2.355859 3.649358 2.805276 2.529985 17 C 6.399789 1.352139 4.115095 4.195609 3.862937 18 C 7.141230 2.380009 3.650677 5.091596 4.869533 19 C 6.768699 3.615944 2.380748 4.888335 4.853077 20 C 5.604085 4.095919 1.374983 3.784253 3.907566 21 C 2.833999 5.852279 2.900116 2.407691 2.686359 22 C 1.792825 6.717001 4.213527 2.887286 2.982568 23 C 1.704732 8.485589 6.655283 4.478260 4.390311 24 C 2.575649 8.616413 6.110574 4.933672 4.883915 25 C 4.012792 9.845734 7.107449 6.396320 6.323433 26 C 4.706612 10.928527 8.468976 7.352174 7.245694 27 C 6.088153 12.107235 9.480629 8.693850 8.580117 28 C 6.798245 12.317125 9.330752 9.185174 9.089386 29 C 6.343470 11.372880 8.116908 8.445529 8.378973 30 C 5.031725 10.113063 6.916586 7.058698 7.007947 31 C 8.225624 13.629134 10.574163 10.612585 10.509725 32 H 8.349449 5.898802 5.523240 5.657126 6.222073 33 H 5.002754 6.055501 5.636489 2.759707 3.489570 34 H 4.813252 2.562123 4.546797 2.453581 2.029876 35 H 8.131889 2.608856 4.554309 6.134290 5.850271 36 H 3.780083 6.131668 2.227738 3.386185 3.645641 37 H 2.435640 9.258551 7.723242 5.253967 5.122561 38 H 4.416059 10.964409 8.859378 7.198950 7.078545 39 H 6.773702 12.964032 10.508470 9.478863 9.348934 40 H 7.177345 11.726666 8.241376 9.072966 9.020268 41 H 4.984248 9.441304 5.972346 6.624799 6.607578 42 H 4.950594 6.245517 2.355752 3.315185 4.079387 43 H 3.904145 6.752726 3.907090 2.546302 3.486859 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198669 1.363682 0.000000 9 N 8.050078 6.983336 6.055164 0.000000 10 N 15.615711 14.421158 13.569003 7.627488 0.000000 11 C 1.365153 1.323753 2.092083 8.062645 15.585497 12 C 1.322402 2.219171 1.353884 6.822923 14.358783 13 C 3.612512 2.446278 1.448307 4.683724 12.138278 14 C 4.391650 3.432725 2.507554 3.796571 11.413098 15 C 4.558889 3.367558 2.991170 4.689096 12.124290 16 C 4.544922 3.908176 3.598627 5.629344 12.991897 17 C 5.266956 4.541314 4.596025 6.678321 13.789516 18 C 5.977044 4.774605 5.097627 6.925905 13.765743 19 C 5.936609 4.298319 4.645998 6.192433 12.976755 20 C 5.276636 3.572509 3.634051 5.083573 12.168842 21 C 5.816742 4.653204 3.797828 2.388016 9.959908 22 C 6.779578 5.883865 4.869700 1.343313 8.930028 23 C 8.505368 8.025892 6.844123 2.312913 7.792434 24 C 8.911370 8.073187 7.028864 1.348193 6.880465 25 C 10.334517 9.380524 8.392568 2.446185 5.404389 26 C 11.332035 10.549304 9.482371 3.731145 4.842262 27 C 12.651924 11.771650 10.750413 4.874952 3.516311 28 C 13.065201 11.958830 11.054017 5.079761 2.596639 29 C 12.216123 10.946136 10.139641 4.228818 3.520030 30 C 10.846071 9.624328 8.787659 2.840786 4.844834 31 C 14.470669 13.311252 12.437718 6.480907 1.163569 32 H 2.155774 2.101902 3.134605 9.019282 16.508766 33 H 2.150934 3.246082 2.139706 6.602605 14.044992 34 H 4.345315 4.249975 3.708064 5.831754 13.223368 35 H 6.819083 5.675810 6.109625 7.846249 14.431862 36 H 6.330986 4.816740 4.216968 2.561375 9.748721 37 H 9.221634 8.922146 7.689560 3.348688 7.728851 38 H 11.177190 10.608845 9.457303 4.089598 5.640515 39 H 13.447114 12.675263 11.606788 5.838269 3.496378 40 H 12.714005 11.289636 10.589212 4.865104 3.502314 41 H 10.255483 8.880318 8.148366 2.475502 5.662668 42 H 4.216747 2.501459 2.055017 4.795853 12.015140 43 H 3.994590 3.239338 2.082121 4.546592 11.826895 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483369 2.535965 0.000000 14 C 4.371076 3.302763 1.558041 0.000000 15 C 4.253921 3.828385 2.578793 1.575946 0.000000 16 C 4.418030 4.026462 3.610165 2.582517 1.401459 17 C 4.932904 5.035753 4.759318 3.858676 2.409053 18 C 5.341166 5.800998 5.148474 4.392150 2.816230 19 C 5.156345 5.618353 4.455081 3.860367 2.410282 20 C 4.620636 4.715812 3.184040 2.596335 1.398661 21 C 5.727078 4.678786 2.507285 1.483390 2.455265 22 C 6.879558 5.545902 3.576972 2.583064 3.655362 23 C 8.877005 7.209625 5.656118 4.771185 5.907387 24 C 9.076762 7.634848 5.698014 4.821302 5.816423 25 C 10.440083 9.061178 7.016747 6.190191 7.090629 26 C 11.550539 10.032915 8.143141 7.334172 8.308094 27 C 12.817068 11.356753 9.378826 8.593874 9.504036 28 C 13.086513 11.800940 9.638331 8.875978 9.655132 29 C 12.122832 10.992650 8.711889 7.961549 8.634212 30 C 10.779105 9.621266 7.369384 6.586032 7.302384 31 C 14.461253 13.210631 11.012337 10.272375 11.010395 32 H 1.081227 3.138822 4.470785 5.330611 5.011692 33 H 3.155424 1.079770 2.868203 3.406384 4.211985 34 H 4.544353 3.783551 3.837960 2.805650 2.179401 35 H 6.139051 6.764602 6.222516 5.475204 3.899589 36 H 6.015571 5.294545 2.917470 2.195689 2.687498 37 H 9.701012 7.926696 6.569240 5.719340 6.871098 38 H 11.522335 9.867816 8.189740 7.385172 8.449939 39 H 13.682595 12.140172 10.260369 9.483566 10.437548 40 H 12.512369 11.531996 9.160573 8.449957 8.999825 41 H 10.077638 9.080806 6.732703 5.969647 6.562198 42 H 3.751780 3.345893 1.087489 2.180683 2.838432 43 H 4.116723 2.785924 1.092871 2.158809 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439739 1.400718 0.000000 19 C 2.773686 2.376347 1.378927 0.000000 20 C 2.403475 2.743822 2.397170 1.366954 0.000000 21 C 3.578586 4.719204 5.025810 4.290663 3.017679 22 C 4.542353 5.719932 6.143837 5.516268 4.321187 23 C 6.512938 7.711399 8.311454 7.842792 6.713984 24 C 6.612284 7.705716 8.076667 7.444507 6.350594 25 C 7.919015 8.924005 9.173522 8.481125 7.461405 26 C 9.048731 10.088802 10.430380 9.805588 8.779352 27 C 10.275341 11.253212 11.503338 10.835416 9.863212 28 C 10.512840 11.390656 11.470388 10.711288 9.816800 29 C 9.563028 10.377950 10.344410 9.516514 8.661243 30 C 8.235210 9.107274 9.142884 8.332676 7.410616 31 C 11.874645 12.704762 12.722593 11.944614 11.101119 32 H 5.080572 5.342138 5.606359 5.494530 5.187947 33 H 4.342771 5.493434 6.405809 6.273245 5.288789 34 H 1.082531 2.131239 3.404130 3.854695 3.402282 35 H 3.407841 2.150642 1.088297 2.176431 3.397600 36 H 3.967048 4.889651 4.887289 3.922894 2.705092 37 H 7.373746 8.577632 9.255119 8.855623 7.743018 38 H 9.095120 10.202222 10.681318 10.143349 9.077813 39 H 11.158330 12.159844 12.469850 11.843449 10.861272 40 H 9.973760 10.691993 10.518440 9.628804 8.861447 41 H 7.565595 8.370693 8.294063 7.412778 6.527006 42 H 4.068847 5.030609 5.122532 4.188193 2.935947 43 H 4.478339 5.719137 6.190018 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386363 0.000000 23 C 3.819460 2.447904 0.000000 24 C 3.549376 2.239713 1.400588 0.000000 25 C 4.826228 3.621681 2.557673 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405213 27 C 7.251153 6.013758 4.417038 3.789512 2.429211 28 C 7.444953 6.358962 5.234963 4.283848 2.807752 29 C 6.490942 5.566187 4.981648 3.770207 2.428847 30 C 5.122528 4.178521 3.803250 2.488640 1.405682 31 C 8.826923 7.775722 6.642778 5.716901 4.240822 32 H 6.660567 7.865569 9.920416 10.076462 11.420409 33 H 4.680958 5.300485 6.650959 7.248833 8.696771 34 H 3.901304 4.644125 6.322329 6.649199 8.022069 35 H 6.056256 7.133860 9.250781 8.982404 10.017664 36 H 1.083869 2.089345 4.481163 3.886040 4.940417 37 H 4.865922 3.510224 1.080506 2.234304 2.943607 38 H 6.239169 4.873186 2.723109 2.752475 2.168671 39 H 8.187965 6.904096 5.071019 4.664932 3.412207 40 H 6.967259 6.204138 5.926429 4.637627 3.412122 41 H 4.487506 3.784268 4.076347 2.677292 2.150838 42 H 2.713227 3.906557 6.133694 5.936096 7.128263 43 H 2.765442 3.474384 5.223358 5.385137 6.698611 26 27 28 29 30 26 C 0.000000 27 C 1.388647 0.000000 28 C 2.417780 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418145 1.388253 0.000000 31 C 3.727500 2.458204 1.433070 2.460522 3.728991 32 H 12.561562 13.811924 14.033682 13.027216 11.697757 33 H 9.555864 10.908447 11.468553 10.769665 9.398399 34 H 9.038758 10.321358 10.698911 9.861098 8.512288 35 H 11.270702 12.297650 12.211039 11.068458 9.921775 36 H 6.274918 7.346570 7.334569 6.233382 4.932632 37 H 2.894058 4.230910 5.283690 5.316066 4.323671 38 H 1.084396 2.131863 3.392439 3.879100 3.410985 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148404 1.083325 42 H 8.339640 9.488950 9.597138 8.568715 7.281125 43 H 7.718105 8.967585 9.323470 8.503283 7.176519 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889431 4.169564 0.000000 34 H 12.088266 5.278557 3.877481 0.000000 35 H 13.419737 6.261016 7.391870 4.274612 0.000000 36 H 8.653615 6.856066 5.465417 4.526646 5.863179 37 H 6.619138 10.759340 7.263618 7.076394 10.179735 38 H 4.588182 12.562378 9.287652 8.956620 11.550610 39 H 2.678194 14.696076 11.626641 11.137049 13.265646 40 H 2.681362 13.367255 11.395993 10.372091 11.184289 41 H 4.606064 10.951525 8.968792 7.955380 9.059408 42 H 10.921249 4.594088 3.848866 4.532217 6.157672 43 H 10.699479 5.142679 2.790200 4.529270 7.271639 36 37 38 39 40 36 H 0.000000 37 H 5.558967 0.000000 38 H 6.633439 2.222627 0.000000 39 H 8.349010 4.673793 2.454577 0.000000 40 H 6.552202 6.340681 4.963384 4.307749 0.000000 41 H 4.119625 4.806444 4.304699 4.963007 2.480980 42 H 2.700737 7.109264 8.516228 10.423514 8.900930 43 H 3.316848 6.057366 7.686074 9.792409 9.029913 41 42 43 41 H 0.000000 42 H 6.538416 0.000000 43 H 6.660046 1.782306 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): 0.3101719 0.0577595 0.0546124 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 2787.1700639635 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000002 -0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000068 0.000000565 -0.000000207 2 9 -0.000000847 0.000000078 0.000000048 3 9 -0.000001521 -0.000000330 -0.000001195 4 8 0.000001822 0.000000859 -0.000000134 5 1 -0.000002057 -0.000000181 -0.000000322 6 7 -0.000002403 0.000000391 -0.000001412 7 7 0.000000368 0.000000686 0.000000452 8 7 -0.000001300 -0.000000077 -0.000001878 9 7 0.000000079 0.000000328 0.000000309 10 7 0.000000850 -0.000000825 -0.000000226 11 6 0.000000014 -0.000000023 0.000000456 12 6 0.000001596 0.000000830 0.000001346 13 6 -0.000000360 0.000000962 -0.000000315 14 6 -0.000000861 -0.000000903 0.000000389 15 6 -0.000000843 0.000000413 -0.000000970 16 6 -0.000000248 -0.000000486 0.000000431 17 6 -0.000000009 0.000001279 0.000001096 18 6 -0.000000342 -0.000000213 0.000000317 19 6 -0.000001264 -0.000000099 -0.000000444 20 6 0.000001561 0.000001039 0.000002020 21 6 0.000000241 0.000000321 0.000000184 22 6 0.000000203 -0.000001088 -0.000000008 23 6 0.000000414 -0.000000395 -0.000000284 24 6 0.000000339 -0.000000154 0.000000103 25 6 0.000000537 -0.000000073 -0.000000307 26 6 0.000000383 -0.000000064 0.000000762 27 6 0.000000808 -0.000000347 -0.000000662 28 6 0.000000648 -0.000000561 -0.000000291 29 6 0.000000561 -0.000000812 0.000000312 30 6 0.000000303 0.000000002 0.000000337 31 6 0.000000841 -0.000000046 0.000001057 32 1 -0.000000683 0.000000431 -0.000000493 33 1 -0.000000143 -0.000000069 -0.000000628 34 1 -0.000000274 -0.000000064 -0.000000353 35 1 -0.000000504 0.000000469 0.000000244 36 1 -0.000000133 -0.000000051 0.000000335 37 1 0.000000356 -0.000000337 0.000000080 38 1 0.000000620 -0.000000641 -0.000000168 39 1 0.000000744 -0.000000672 0.000000255 40 1 0.000000471 -0.000000129 0.000000309 41 1 0.000000321 -0.000000166 0.000000201 42 1 -0.000000429 0.000000278 -0.000000276 43 1 0.000000074 -0.000000126 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001946 RMS 0.000000313 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= -2.41D-10 DEPred=-1.76D-10 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.03D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00057 0.00366 0.00504 0.00697 0.01023 Eigenvalues --- 0.01221 0.01454 0.01476 0.01622 0.01734 Eigenvalues --- 0.01756 0.01772 0.01947 0.02012 0.02018 Eigenvalues --- 0.02028 0.02083 0.02087 0.02096 0.02126 Eigenvalues --- 0.02130 0.02153 0.02159 0.02166 0.02191 Eigenvalues --- 0.02239 0.02251 0.02316 0.02419 0.02450 Eigenvalues --- 0.02488 0.03634 0.04575 0.04766 0.05086 Eigenvalues --- 0.05530 0.06342 0.06417 0.07271 0.07758 Eigenvalues --- 0.07985 0.08036 0.09486 0.12840 0.13454 Eigenvalues --- 0.15443 0.15730 0.15944 0.15985 0.15991 Eigenvalues --- 0.16002 0.16003 0.16009 0.16029 0.16254 Eigenvalues --- 0.16308 0.17334 0.19373 0.20970 0.22054 Eigenvalues --- 0.22644 0.22969 0.23528 0.23628 0.23856 Eigenvalues --- 0.24011 0.24152 0.24428 0.24755 0.25006 Eigenvalues --- 0.25040 0.25096 0.25327 0.25769 0.25822 Eigenvalues --- 0.26604 0.27608 0.31340 0.32737 0.33739 Eigenvalues --- 0.34386 0.34682 0.35006 0.35078 0.35311 Eigenvalues --- 0.35378 0.35397 0.35514 0.35569 0.35704 Eigenvalues --- 0.35915 0.35972 0.36519 0.36953 0.38608 Eigenvalues --- 0.38991 0.39885 0.40529 0.41297 0.41918 Eigenvalues --- 0.42862 0.43256 0.44111 0.44148 0.44916 Eigenvalues --- 0.45323 0.45940 0.46039 0.46103 0.48369 Eigenvalues --- 0.48834 0.49905 0.50567 0.50940 0.51069 Eigenvalues --- 0.52583 0.53366 0.54343 0.54915 0.57268 Eigenvalues --- 0.58859 0.64790 1.25843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.57731929D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.68832968D-04 Quartic linear search produced a step of -0.06747. Iteration 1 RMS(Cart)= 0.00004222 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38795 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22147 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00001 -0.00001 2.59834 R5 1.83083 0.00000 -0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 0.00000 0.00000 2.68566 R7 2.57977 -0.00000 -0.00000 0.00000 0.00000 2.57977 R8 2.49898 0.00000 -0.00000 0.00000 0.00000 2.49898 R9 2.57699 -0.00000 -0.00000 -0.00000 -0.00000 2.57699 R10 2.50153 0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73690 R13 2.53849 0.00000 -0.00000 0.00000 0.00000 2.53849 R14 2.54771 -0.00000 -0.00000 0.00000 0.00000 2.54772 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 -0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 -0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 -0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 -0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00001 -0.00000 2.97810 R22 2.80320 0.00000 -0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 -0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 -0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 -0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 -0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 -0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 -0.00000 0.00000 0.00000 2.04908 R46 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 -0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78427 -0.00000 -0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 -0.00000 -0.00000 1.92811 A13 2.21360 -0.00000 -0.00000 -0.00000 -0.00000 2.21360 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 0.00000 1.91555 A19 1.88071 0.00000 -0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93779 -0.00000 0.00000 -0.00001 -0.00000 1.93778 A26 1.86243 0.00000 -0.00000 0.00001 0.00001 1.86244 A27 2.09782 -0.00000 -0.00000 0.00000 0.00000 2.09782 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 0.00000 2.06408 A30 2.08165 -0.00000 -0.00000 0.00000 0.00000 2.08165 A31 2.13160 0.00000 0.00000 0.00000 0.00000 2.13160 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 -0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07723 0.00000 -0.00000 0.00000 0.00000 2.07723 A38 2.15327 -0.00000 -0.00000 0.00000 0.00000 2.15327 A39 2.12265 0.00000 -0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 -0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 -0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 -0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 -0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 -0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 -0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 -0.00000 0.00000 0.00000 1.94966 A50 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 -0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 -0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 -0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 -0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 -0.00000 0.00000 -0.00000 2.06955 A61 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 -0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 -0.00000 0.00000 0.00000 2.09076 A65 2.09477 0.00000 -0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 -0.00000 -0.00000 0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 0.00000 -0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 A74 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 -0.00527 -0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 0.00000 -0.00000 0.00001 0.00001 3.09058 D3 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91609 0.00000 0.00000 -0.00000 -0.00000 -2.91609 D6 -0.82233 -0.00000 0.00000 -0.00001 -0.00001 -0.82234 D7 1.26325 0.00000 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0.00002 0.00002 0.78061 D26 0.01039 0.00000 -0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00001 -0.00001 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 -0.00000 -0.00000 -0.00000 -0.00000 1.12468 D31 -0.97824 -0.00000 -0.00000 0.00000 -0.00000 -0.97824 D32 -3.04392 -0.00000 -0.00000 -0.00001 -0.00001 -3.04393 D33 -3.06660 -0.00000 -0.00000 -0.00000 -0.00000 -3.06661 D34 1.11366 0.00000 -0.00000 0.00000 0.00000 1.11366 D35 -0.95203 -0.00000 -0.00000 -0.00001 -0.00001 -0.95204 D36 -0.98337 -0.00000 -0.00000 0.00000 -0.00000 -0.98337 D37 -3.08629 0.00000 -0.00000 0.00001 0.00000 -3.08628 D38 1.13121 -0.00000 -0.00000 -0.00001 -0.00001 1.13120 D39 -0.04853 0.00000 0.00000 -0.00001 -0.00001 -0.04855 D40 -3.13379 0.00000 0.00000 -0.00001 -0.00001 -3.13381 D41 1.98464 0.00000 0.00000 -0.00002 -0.00002 1.98463 D42 -1.10062 0.00000 0.00000 -0.00002 -0.00002 -1.10063 D43 -2.18760 -0.00000 0.00000 -0.00002 -0.00002 -2.18762 D44 1.01033 -0.00000 0.00000 -0.00002 -0.00002 1.01031 D45 0.12343 -0.00000 -0.00000 0.00002 0.00002 0.12344 D46 -3.01180 -0.00000 -0.00000 0.00001 0.00001 -3.01179 D47 -1.91764 -0.00000 -0.00000 0.00003 0.00002 -1.91762 D48 1.23032 -0.00000 -0.00000 0.00002 0.00002 1.23033 D49 2.25780 -0.00000 -0.00000 0.00002 0.00002 2.25782 D50 -0.87743 -0.00000 -0.00000 0.00002 0.00001 -0.87741 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03046 -0.00000 -0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 -0.00000 -0.00000 0.00000 0.00000 3.05658 D55 0.05696 0.00000 -0.00000 0.00001 0.00001 0.05697 D56 -3.13053 -0.00000 -0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 0.00000 -0.00000 0.00001 0.00001 -3.02935 D58 0.06634 -0.00000 -0.00000 0.00000 0.00000 0.06635 D59 -3.13592 0.00000 0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05542 0.00000 -0.00000 0.00001 0.00001 -0.05541 D61 0.06775 0.00000 0.00000 -0.00000 -0.00000 0.06775 D62 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D63 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08814 -0.00000 0.00000 -0.00000 -0.00000 0.08814 D65 0.08495 -0.00000 0.00000 -0.00001 -0.00001 0.08494 D66 -2.99161 -0.00000 0.00000 -0.00001 -0.00001 -2.99162 D67 -0.03871 0.00000 -0.00000 0.00001 0.00001 -0.03871 D68 3.03477 0.00000 -0.00000 0.00001 0.00001 3.03478 D69 3.05815 -0.00000 0.00000 -0.00001 -0.00001 3.05815 D70 -0.03647 0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06692 -0.00000 0.00000 -0.00002 -0.00002 0.06690 D72 -3.12461 -0.00000 0.00000 -0.00001 -0.00001 -3.12462 D73 -3.08095 -0.00000 0.00000 -0.00001 -0.00001 -3.08096 D74 0.01071 -0.00000 0.00000 -0.00001 -0.00001 0.01071 D75 0.00728 -0.00000 -0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 -0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 -0.00000 -0.00000 -0.00000 0.00509 D79 -3.08452 -0.00000 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0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.078829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176988 5.324020 7.730579 2 9 0 -0.344242 7.440150 1.384514 3 9 0 2.915339 10.184016 4.809388 4 8 0 2.686180 5.923225 5.016095 5 1 0 1.735404 5.738936 4.989476 6 7 0 5.236124 6.059188 1.637520 7 7 0 4.965876 8.136666 2.516515 8 7 0 4.761266 7.181200 3.467749 9 7 0 1.865137 7.709362 8.759097 10 7 0 -0.067837 9.174046 15.990755 11 6 0 5.245781 7.410739 1.445532 12 6 0 4.924347 5.954580 2.918379 13 6 0 4.394752 7.545819 4.820641 14 6 0 2.881720 7.326970 5.121200 15 6 0 1.988123 8.114299 4.089117 16 6 0 1.182033 7.417221 3.178959 17 6 0 0.432390 8.130332 2.249831 18 6 0 0.407823 9.530783 2.237796 19 6 0 1.238027 10.189709 3.119848 20 6 0 2.024323 9.510126 4.007807 21 6 0 2.527461 7.837072 6.468325 22 6 0 2.183977 7.111991 7.598934 23 6 0 1.745920 5.482402 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266184 7.309283 11.096833 26 6 0 1.077536 6.425053 12.172553 27 6 0 0.734496 6.900027 13.431546 28 6 0 0.573813 8.280421 13.638680 29 6 0 0.762361 9.173461 12.570027 30 6 0 1.104921 8.688513 11.315146 31 6 0 0.219769 8.774274 14.936546 32 1 0 5.470907 7.871234 0.493525 33 1 0 4.804892 5.041993 3.483021 34 1 0 1.166303 6.335711 3.134638 35 1 0 -0.299572 10.040774 1.586727 36 1 0 2.528169 8.913197 6.597664 37 1 0 1.592185 4.604220 9.982741 38 1 0 1.201797 5.356299 12.037496 39 1 0 0.591678 6.210777 14.256182 40 1 0 0.638903 10.238806 12.729926 41 1 0 1.251254 9.371927 10.487424 42 1 0 4.648191 8.594788 4.955057 43 1 0 4.966094 6.936343 5.525251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148926 0.000000 3 F 5.718224 5.466574 0.000000 4 O 2.826083 4.967182 4.271953 0.000000 5 H 2.807276 4.496087 4.602544 0.968837 0.000000 6 N 6.857416 5.754264 5.697456 4.235029 4.857284 7 N 6.547927 5.473930 3.695079 4.042801 4.722351 8 N 5.319711 5.520248 3.771518 2.878517 3.681252 9 N 2.616287 7.703136 4.777765 4.227820 4.255520 10 N 9.385757 14.711392 11.616468 11.772663 11.665325 11 C 7.298884 5.590433 4.943436 4.638230 5.260914 12 C 5.576993 5.684865 5.049768 3.067701 3.808582 13 C 4.280492 5.854588 3.024710 2.364367 3.219544 14 C 3.364122 4.937860 2.874208 1.421190 1.962968 15 C 4.591468 3.634457 2.379548 2.479390 2.552814 16 C 5.107708 2.355859 3.649357 2.805272 2.529987 17 C 6.399813 1.352140 4.115092 4.195606 3.862936 18 C 7.141251 2.380008 3.650675 5.091593 4.869529 19 C 6.768709 3.615941 2.380746 4.888332 4.853069 20 C 5.604090 4.095920 1.374980 3.784251 3.907560 21 C 2.833999 5.852295 2.900115 2.407690 2.686359 22 C 1.792824 6.717037 4.213525 2.887287 2.982577 23 C 1.704731 8.485638 6.655280 4.478260 4.390325 24 C 2.575649 8.616469 6.110571 4.933673 4.883928 25 C 4.012792 9.845798 7.107445 6.396321 6.323446 26 C 4.706612 10.928571 8.468974 7.352174 7.245698 27 C 6.088153 12.107286 9.480626 8.693850 8.580122 28 C 6.798245 12.317202 9.330746 9.185175 9.089399 29 C 6.343471 11.372978 8.116899 8.445531 8.378993 30 C 5.031726 10.113157 6.916577 7.058700 7.007968 31 C 8.225625 13.629217 10.574157 10.612587 10.509739 32 H 8.349440 5.898784 5.523274 5.657126 6.222077 33 H 5.002716 6.055450 5.636494 2.759679 3.489541 34 H 4.813281 2.562121 4.546797 2.453579 2.029886 35 H 8.131915 2.608857 4.554307 6.134288 5.850268 36 H 3.780082 6.131683 2.227737 3.386186 3.645638 37 H 2.435639 9.258604 7.723240 5.253967 5.122576 38 H 4.416058 10.964428 8.859380 7.198949 7.078540 39 H 6.773702 12.964071 10.508470 9.478862 9.348935 40 H 7.177346 11.726782 8.241364 9.072969 9.020294 41 H 4.984249 9.441416 5.972333 6.624802 6.607607 42 H 4.950585 6.245506 2.355768 3.315186 4.079388 43 H 3.904123 6.752717 3.907101 2.546303 3.486861 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363682 0.000000 9 N 8.050061 6.983338 6.055153 0.000000 10 N 15.615687 14.421150 13.568984 7.627487 0.000000 11 C 1.365154 1.323753 2.092082 8.062640 15.585484 12 C 1.322403 2.219171 1.353883 6.822903 14.358755 13 C 3.612512 2.446279 1.448308 4.683710 12.138256 14 C 4.391642 3.432739 2.507557 3.796572 11.413097 15 C 4.558872 3.367579 2.991169 4.689117 12.124315 16 C 4.544881 3.908184 3.598613 5.629380 12.991949 17 C 5.266918 4.541328 4.596014 6.678362 13.789581 18 C 5.977021 4.774629 5.097625 6.925944 13.765805 19 C 5.936605 4.298355 4.646006 6.192457 12.976791 20 C 5.276637 3.572545 3.634063 5.083587 12.168859 21 C 5.816735 4.653216 3.797829 2.388016 9.959907 22 C 6.779561 5.883868 4.869691 1.343313 8.930028 23 C 8.505341 8.025886 6.844106 2.312913 7.792437 24 C 8.911348 8.073185 7.028850 1.348193 6.880465 25 C 10.334494 9.380520 8.392552 2.446184 5.404389 26 C 11.332018 10.549307 9.482364 3.731146 4.842263 27 C 12.651906 11.771651 10.750404 4.874952 3.516312 28 C 13.065178 11.958823 11.053998 5.079760 2.596639 29 C 12.216094 10.946122 10.139615 4.228816 3.520029 30 C 10.846043 9.624314 8.787633 2.840784 4.844834 31 C 14.470646 13.311245 12.437699 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019282 16.508759 33 H 2.150935 3.246083 2.139706 6.602575 14.044955 34 H 4.345258 4.249973 3.708041 5.831794 13.223425 35 H 6.819057 5.675832 6.109622 7.846295 14.431941 36 H 6.330988 4.816761 4.216977 2.561372 9.748715 37 H 9.221602 8.922135 7.689539 3.348689 7.728856 38 H 11.177180 10.608856 9.457306 4.089600 5.640516 39 H 13.447100 12.675269 11.606785 5.838270 3.496379 40 H 12.713973 11.289617 10.589180 4.865102 3.502314 41 H 10.255449 8.880298 8.148331 2.475498 5.662667 42 H 4.216750 2.501457 2.055018 4.795841 12.015119 43 H 3.994593 3.239331 2.082119 4.546565 11.826857 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483369 2.535964 0.000000 14 C 4.371080 3.302756 1.558043 0.000000 15 C 4.253925 3.828371 2.578790 1.575943 0.000000 16 C 4.418015 4.026429 3.610156 2.582515 1.401459 17 C 4.932895 5.035726 4.759310 3.858674 2.409053 18 C 5.341170 5.800983 5.148472 4.392149 2.816232 19 C 5.156365 5.618350 4.455083 3.860364 2.410281 20 C 4.620657 4.715813 3.184044 2.596333 1.398662 21 C 5.727082 4.678776 2.507282 1.483391 2.455274 22 C 6.879553 5.545883 3.576960 2.583065 3.655379 23 C 8.876990 7.209596 5.656101 4.771185 5.907404 24 C 9.076753 7.634824 5.697998 4.821303 5.816444 25 C 10.440072 9.061152 7.016728 6.190191 7.090651 26 C 11.550534 10.032897 8.143135 7.334174 8.308108 27 C 12.817061 11.356733 9.378817 8.593876 9.504053 28 C 13.086501 11.800912 9.638311 8.875977 9.655155 29 C 12.122815 10.992617 8.711858 7.961547 8.634243 30 C 10.779087 9.621232 7.369351 6.586030 7.302415 31 C 14.461240 13.210603 11.012316 10.272374 11.010420 32 H 1.081227 3.138822 4.470786 5.330618 5.011700 33 H 3.155425 1.079771 2.868203 3.406368 4.211960 34 H 4.544327 3.783506 3.837948 2.805651 2.179401 35 H 6.139052 6.764585 6.222514 5.475203 3.899591 36 H 6.015585 5.294546 2.917476 2.195691 2.687507 37 H 9.700993 7.926663 6.569221 5.719340 6.871115 38 H 11.522337 9.867807 8.189747 7.385177 8.449947 39 H 13.682593 12.140158 10.260368 9.483569 10.437560 40 H 12.512347 11.531958 9.160533 8.449954 8.999861 41 H 10.077615 9.080766 6.732658 5.969643 6.562236 42 H 3.751780 3.345895 1.087490 2.180685 2.838430 43 H 4.116720 2.785925 1.092871 2.158811 3.509754 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773683 2.376344 1.378926 0.000000 20 C 2.403475 2.743822 2.397172 1.366955 0.000000 21 C 3.578600 4.719217 5.025822 4.290669 3.017682 22 C 4.542382 5.719963 6.143864 5.516283 4.321196 23 C 6.512972 7.711437 8.311488 7.842811 6.713994 24 C 6.612324 7.705761 8.076708 7.444531 6.350607 25 C 7.919057 8.924056 9.173570 8.481152 7.461420 26 C 9.048760 10.088835 10.430411 9.805604 8.779361 27 C 10.275375 11.253251 11.503375 10.835436 9.863222 28 C 10.512888 11.390715 11.470445 10.711321 9.816816 29 C 9.563089 10.378026 10.344485 9.516560 8.661265 30 C 8.235271 9.107349 9.142956 8.332721 7.410639 31 C 11.874696 12.704825 12.722653 11.944650 11.101136 32 H 5.080563 5.342134 5.606371 5.494558 5.187974 33 H 4.342726 5.493394 6.405781 6.273229 5.288778 34 H 1.082532 2.131239 3.404130 3.854694 3.402283 35 H 3.407842 2.150643 1.088297 2.176431 3.397602 36 H 3.967061 4.889664 4.887302 3.922901 2.705096 37 H 7.373781 8.577673 9.255155 8.855643 7.743029 38 H 9.095134 10.202236 10.681330 10.143353 9.077816 39 H 11.158356 12.159873 12.469877 11.843463 10.861279 40 H 9.973831 10.692085 10.518530 9.628861 8.861474 41 H 7.565669 8.370785 8.294153 7.412836 6.527035 42 H 4.068838 5.030601 5.122530 4.188196 2.935951 43 H 4.478331 5.719131 6.190017 5.501712 4.192972 21 22 23 24 25 21 C 0.000000 22 C 1.386363 0.000000 23 C 3.819460 2.447904 0.000000 24 C 3.549376 2.239714 1.400589 0.000000 25 C 4.826228 3.621680 2.557675 1.476288 0.000000 26 C 6.052628 4.755428 3.029327 2.516821 1.405213 27 C 7.251154 6.013759 4.417038 3.789511 2.429211 28 C 7.444951 6.358962 5.234965 4.283848 2.807752 29 C 6.490939 5.566185 4.981651 3.770207 2.428847 30 C 5.122524 4.178519 3.803252 2.488640 1.405682 31 C 8.826922 7.775722 6.642781 5.716901 4.240822 32 H 6.660575 7.865569 9.920405 10.076458 11.420404 33 H 4.680940 5.300455 6.650919 7.248798 8.696735 34 H 3.901320 4.644158 6.322369 6.649244 8.022117 35 H 6.056270 7.133892 9.250823 8.982454 10.017722 36 H 1.083870 2.089343 4.481160 3.886038 4.940412 37 H 4.865922 3.510224 1.080506 2.234306 2.943611 38 H 6.239174 4.873189 2.723107 2.752475 2.168672 39 H 8.187968 6.904097 5.071020 4.664931 3.412207 40 H 6.967254 6.204136 5.926433 4.637627 3.412122 41 H 4.487499 3.784265 4.076351 2.677293 2.150838 42 H 2.713228 3.906549 6.133681 5.936083 7.128248 43 H 2.765435 3.474362 5.223328 5.385108 6.698578 26 27 28 29 30 26 C 0.000000 27 C 1.388647 0.000000 28 C 2.417780 1.405067 0.000000 29 C 2.794829 2.431356 1.405379 0.000000 30 C 2.420568 2.795540 2.418145 1.388253 0.000000 31 C 3.727500 2.458204 1.433071 2.460522 3.728992 32 H 12.561562 13.811923 14.033676 13.027206 11.697746 33 H 9.555836 10.908417 11.468516 10.769622 9.398355 34 H 9.038792 10.321396 10.698964 9.861164 8.512353 35 H 11.270740 12.297696 12.211110 11.068551 9.921863 36 H 6.274918 7.346568 7.334564 6.233373 4.932622 37 H 2.894058 4.230912 5.283695 5.316072 4.323677 38 H 1.084396 2.131864 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413172 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148404 1.083325 42 H 8.339639 9.488946 9.597119 8.568682 7.281091 43 H 7.718091 8.967567 9.323434 8.503231 7.176465 31 32 33 34 35 31 C 0.000000 32 H 15.394504 0.000000 33 H 12.889395 4.169564 0.000000 34 H 12.088322 5.278534 3.877423 0.000000 35 H 13.419813 6.261024 7.391840 4.274612 0.000000 36 H 8.653610 6.856085 5.465408 4.526660 5.863193 37 H 6.619143 10.759325 7.263573 7.076436 10.179780 38 H 4.588183 12.562382 9.287633 8.956639 11.550627 39 H 2.678195 14.696078 11.626617 11.137079 13.265681 40 H 2.681361 13.367242 11.395945 10.372166 11.184401 41 H 4.606064 10.951510 8.968742 7.955456 9.059516 42 H 10.921230 4.594089 3.848869 4.532206 6.157668 43 H 10.699442 5.142676 2.790206 4.529260 7.271637 36 37 38 39 40 36 H 0.000000 37 H 5.558966 0.000000 38 H 6.633443 2.222621 0.000000 39 H 8.349010 4.673793 2.454577 0.000000 40 H 6.552191 6.340689 4.963384 4.307749 0.000000 41 H 4.119610 4.806452 4.304700 4.963008 2.480981 42 H 2.700747 7.109249 8.516243 10.423518 8.900886 43 H 3.316851 6.057333 7.686079 9.792401 9.029850 41 42 43 41 H 0.000000 42 H 6.538365 0.000000 43 H 6.659975 1.782308 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): 0.3101729 0.0577593 0.0546124 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 2787.1694373942 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000045 -0.000024 0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3293 364. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.49D-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 0.000000343 0.000000217 -0.000000521 2 9 -0.000000700 0.000000190 0.000000266 3 9 -0.000000627 0.000000305 -0.000000025 4 8 -0.000000253 0.000000705 0.000000142 5 1 -0.000000234 -0.000000068 -0.000000236 6 7 -0.000000516 0.000000912 -0.000000571 7 7 -0.000001013 0.000000491 0.000000143 8 7 -0.000000100 0.000000641 -0.000000308 9 7 -0.000000067 0.000000275 0.000000403 10 7 0.000000752 -0.000000645 0.000000204 11 6 -0.000000114 -0.000000502 -0.000000462 12 6 -0.000000805 0.000000163 -0.000000039 13 6 0.000000409 0.000000657 -0.000000325 14 6 0.000000206 -0.000001737 0.000000238 15 6 -0.000001209 0.000001442 -0.000000858 16 6 -0.000000442 -0.000000577 0.000000598 17 6 -0.000000201 0.000000389 0.000000401 18 6 -0.000000802 0.000000190 0.000000289 19 6 -0.000000577 0.000000419 0.000000027 20 6 0.000000427 -0.000000212 0.000000339 21 6 0.000000048 0.000000643 0.000000539 22 6 0.000000028 -0.000000905 -0.000000409 23 6 0.000000112 -0.000000429 0.000000416 24 6 0.000000613 -0.000000121 -0.000000768 25 6 0.000000503 -0.000000361 0.000000021 26 6 0.000000375 -0.000000325 0.000000689 27 6 0.000000830 -0.000000883 -0.000000347 28 6 0.000000502 -0.000000169 0.000000302 29 6 0.000000552 -0.000000548 -0.000000009 30 6 0.000000311 0.000000292 0.000000422 31 6 0.000001034 -0.000000451 0.000000217 32 1 -0.000000679 0.000000492 -0.000000148 33 1 -0.000000144 0.000000218 -0.000000704 34 1 -0.000000161 0.000000200 -0.000000208 35 1 -0.000000421 0.000000335 0.000000330 36 1 0.000000060 -0.000000162 0.000000094 37 1 0.000000401 -0.000000024 -0.000000109 38 1 0.000000605 -0.000000282 -0.000000063 39 1 0.000000792 -0.000000480 0.000000042 40 1 0.000000492 -0.000000336 0.000000253 41 1 0.000000270 -0.000000299 0.000000294 42 1 -0.000000405 0.000000091 -0.000000256 43 1 -0.000000197 0.000000250 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001737 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001015 RMS 0.000000177 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 22 DE= -7.64D-11 DEPred=-8.08D-11 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.51D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00058 0.00376 0.00483 0.00708 0.01022 Eigenvalues --- 0.01218 0.01474 0.01476 0.01620 0.01734 Eigenvalues --- 0.01756 0.01778 0.01948 0.02012 0.02018 Eigenvalues --- 0.02038 0.02083 0.02088 0.02123 0.02126 Eigenvalues --- 0.02130 0.02153 0.02159 0.02166 0.02202 Eigenvalues --- 0.02247 0.02264 0.02302 0.02419 0.02452 Eigenvalues --- 0.02491 0.03610 0.04581 0.04745 0.05149 Eigenvalues --- 0.05521 0.06350 0.06529 0.07208 0.07760 Eigenvalues --- 0.07910 0.08006 0.09537 0.12846 0.13276 Eigenvalues --- 0.15537 0.15720 0.15939 0.15976 0.15986 Eigenvalues --- 0.15995 0.16003 0.16009 0.16027 0.16180 Eigenvalues --- 0.16370 0.17172 0.19401 0.20488 0.22056 Eigenvalues --- 0.22738 0.22973 0.23449 0.23623 0.23891 Eigenvalues --- 0.23962 0.24176 0.24394 0.24843 0.25033 Eigenvalues --- 0.25059 0.25143 0.25437 0.25629 0.25790 Eigenvalues --- 0.26510 0.27711 0.31493 0.32847 0.33666 Eigenvalues --- 0.34423 0.34686 0.35006 0.35084 0.35306 Eigenvalues --- 0.35377 0.35397 0.35484 0.35576 0.35700 Eigenvalues --- 0.35917 0.35966 0.36524 0.37558 0.38637 Eigenvalues --- 0.39068 0.39868 0.40581 0.41294 0.41918 Eigenvalues --- 0.42744 0.42950 0.44097 0.44242 0.44928 Eigenvalues --- 0.45258 0.45877 0.46027 0.46119 0.48411 Eigenvalues --- 0.48817 0.49821 0.50584 0.50943 0.51307 Eigenvalues --- 0.52694 0.53423 0.53879 0.54863 0.55840 Eigenvalues --- 0.59078 0.64756 1.25709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.43499682D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.75862018D-04 Quartic linear search produced a step of -0.13971. Iteration 1 RMS(Cart)= 0.00002730 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38795 R2 3.22147 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 -0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57977 -0.00000 -0.00000 -0.00000 -0.00000 2.57977 R8 2.49898 0.00000 -0.00000 0.00000 0.00000 2.49898 R9 2.57699 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53849 0.00000 -0.00000 0.00000 0.00000 2.53849 R14 2.54772 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 -0.00000 0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 0.00000 0.00000 2.06523 R21 2.97810 0.00000 0.00000 0.00000 0.00001 2.97811 R22 2.80320 0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R30 2.58317 0.00000 -0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 0.00000 2.78978 R36 2.65547 0.00000 -0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 -0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 -0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 -0.00000 0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 -0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 -0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 -0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 -0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21360 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 -0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 -0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 -0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 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2.23944 A44 2.03715 0.00000 -0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 -0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 -0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 -0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19016 -0.00000 -0.00000 -0.00000 -0.00000 2.19016 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 -0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 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-0.82233 D7 1.26326 0.00000 -0.00000 0.00001 0.00001 1.26327 D8 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 0.00000 0.00000 -0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D11 3.13478 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 -0.00000 0.00000 -0.00000 -3.11962 D14 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00503 0.00000 0.00000 -0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02067 -0.00000 -0.00000 -0.00000 -0.00000 -0.02068 D20 1.79835 -0.00000 -0.00000 -0.00000 -0.00000 1.79835 D21 -0.31680 0.00000 -0.00000 0.00000 -0.00000 -0.31680 D22 -2.39159 -0.00000 -0.00000 -0.00000 -0.00000 -2.39159 D23 -1.31263 0.00000 -0.00000 0.00000 -0.00000 -1.31263 D24 2.85540 0.00000 -0.00000 0.00000 0.00000 2.85540 D25 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-2.18762 0.00000 0.00000 0.00000 0.00000 -2.18761 D44 1.01031 0.00000 0.00000 0.00000 0.00001 1.01031 D45 0.12344 0.00000 -0.00000 -0.00001 -0.00001 0.12343 D46 -3.01179 0.00000 -0.00000 -0.00001 -0.00001 -3.01180 D47 -1.91762 -0.00000 -0.00000 -0.00001 -0.00002 -1.91763 D48 1.23033 -0.00000 -0.00000 -0.00001 -0.00001 1.23032 D49 2.25782 0.00000 -0.00000 -0.00001 -0.00001 2.25780 D50 -0.87741 0.00000 -0.00000 -0.00001 -0.00001 -0.87742 D51 -3.10763 0.00000 0.00000 0.00000 0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00001 -0.00001 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05658 -0.00000 -0.00000 -0.00001 -0.00001 3.05657 D55 0.05697 -0.00000 -0.00000 -0.00001 -0.00001 0.05696 D56 -3.13053 -0.00000 -0.00000 -0.00000 -0.00000 -3.13053 D57 -3.02935 -0.00000 -0.00000 -0.00000 -0.00000 -3.02935 D58 0.06635 0.00000 -0.00000 -0.00000 -0.00000 0.06635 D59 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 0.00000 -0.00000 0.00000 0.00000 -0.05541 D61 0.06775 0.00000 0.00000 0.00001 0.00001 0.06776 D62 -3.13493 0.00000 -0.00000 0.00001 0.00001 -3.13492 D63 -3.11849 -0.00000 0.00000 -0.00000 0.00000 -3.11849 D64 0.08814 -0.00000 0.00000 -0.00000 -0.00000 0.08814 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 -0.00000 0.00000 -0.00000 -0.03871 D68 3.03478 0.00000 -0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 0.00000 0.00001 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06690 0.00000 0.00000 0.00001 0.00001 0.06691 D72 -3.12462 0.00000 0.00000 0.00000 0.00001 -3.12461 D73 -3.08096 0.00000 0.00000 0.00000 0.00001 -3.08095 D74 0.01071 0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 0.00000 0.00000 0.00000 0.00001 -3.12659 D78 0.00509 -0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08457 0.00000 0.00001 0.00004 0.00005 -3.08453 D80 0.05680 0.00000 0.00001 0.00004 0.00005 0.05685 D81 0.06741 0.00000 0.00001 0.00004 0.00005 0.06746 D82 -3.07439 0.00000 0.00001 0.00004 0.00005 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00000 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00001 -3.13380 D87 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 -0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 -0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 -0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 0.00000 -0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.029308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176976 5.324020 7.730575 2 9 0 -0.344255 7.440170 1.384537 3 9 0 2.915362 10.184018 4.809390 4 8 0 2.686182 5.923226 5.016095 5 1 0 1.735405 5.738941 4.989471 6 7 0 5.236113 6.059171 1.637516 7 7 0 4.965870 8.136653 2.516505 8 7 0 4.761267 7.181190 3.467744 9 7 0 1.865143 7.709363 8.759096 10 7 0 -0.067852 9.174042 15.990750 11 6 0 5.245770 7.410722 1.445523 12 6 0 4.924343 5.954568 2.918378 13 6 0 4.394762 7.545814 4.820637 14 6 0 2.881730 7.326968 5.121202 15 6 0 1.988131 8.114306 4.089124 16 6 0 1.182030 7.417231 3.178972 17 6 0 0.432387 8.130347 2.249848 18 6 0 0.407832 9.530798 2.237810 19 6 0 1.238045 10.189720 3.119855 20 6 0 2.024341 9.510132 4.007811 21 6 0 2.527478 7.837072 6.468328 22 6 0 2.183981 7.111990 7.598933 23 6 0 1.745905 5.482403 9.372282 24 6 0 1.628205 6.826045 9.749668 25 6 0 1.266181 7.309284 11.096830 26 6 0 1.077577 6.425056 12.172560 27 6 0 0.734535 6.900029 13.431552 28 6 0 0.573806 8.280420 13.638676 29 6 0 0.762311 9.173457 12.570013 30 6 0 1.104874 8.688510 11.315133 31 6 0 0.219759 8.774271 14.936541 32 1 0 5.470890 7.871213 0.493514 33 1 0 4.804893 5.041982 3.483022 34 1 0 1.166297 6.335722 3.134649 35 1 0 -0.299562 10.040795 1.586743 36 1 0 2.528200 8.913196 6.597671 37 1 0 1.592156 4.604221 9.982734 38 1 0 1.201878 5.356306 12.037510 39 1 0 0.591752 6.210781 14.256196 40 1 0 0.638817 10.238799 12.729904 41 1 0 1.251174 9.371923 10.487404 42 1 0 4.648202 8.594783 4.955048 43 1 0 4.966106 6.936339 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148909 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826082 4.967181 4.271955 0.000000 5 H 2.807275 4.496078 4.602547 0.968838 0.000000 6 N 6.857414 5.754274 5.697458 4.235024 4.857273 7 N 6.547927 5.473927 3.695079 4.042794 4.722339 8 N 5.319715 5.520252 3.771519 2.878514 3.681246 9 N 2.616287 7.703119 4.777767 4.227818 4.255522 10 N 9.385756 14.711362 11.616472 11.772661 11.665324 11 C 7.298883 5.590435 4.943437 4.638223 5.260900 12 C 5.576994 5.684876 5.049771 3.067697 3.808576 13 C 4.280500 5.854590 3.024710 2.364369 3.219545 14 C 3.364120 4.937861 2.874212 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479391 2.552813 16 C 5.107694 2.355859 3.649358 2.805271 2.529978 17 C 6.399799 1.352140 4.115092 4.195605 3.862928 18 C 7.141240 2.380008 3.650675 5.091593 4.869524 19 C 6.768705 3.615941 2.380746 4.888332 4.853067 20 C 5.604088 4.095921 1.374980 3.784252 3.907560 21 C 2.833999 5.852291 2.900119 2.407690 2.686363 22 C 1.792824 6.717023 4.213529 2.887285 2.982579 23 C 1.704731 8.485617 6.655284 4.478259 4.390325 24 C 2.575649 8.616448 6.110573 4.933671 4.883929 25 C 4.012791 9.845774 7.107447 6.396319 6.323447 26 C 4.706611 10.928564 8.468974 7.352172 7.245706 27 C 6.088151 12.107276 9.480627 8.693848 8.580128 28 C 6.798244 12.317174 9.330749 9.185172 9.089399 29 C 6.343470 11.372935 8.116905 8.445529 8.378988 30 C 5.031725 10.113114 6.916582 7.058698 7.007962 31 C 8.225624 13.629188 10.574160 10.612584 10.509739 32 H 8.349437 5.898782 5.523275 5.657118 6.222062 33 H 5.002719 6.055466 5.636499 2.759681 3.489541 34 H 4.813268 2.562121 4.546798 2.453578 2.029876 35 H 8.131904 2.608857 4.554306 6.134288 5.850264 36 H 3.780081 6.131686 2.227742 3.386186 3.645644 37 H 2.435641 9.258579 7.723244 5.253967 5.122576 38 H 4.416056 10.964436 8.859377 7.198946 7.078553 39 H 6.773700 12.964070 10.508469 9.478860 9.348945 40 H 7.177345 11.726727 8.241372 9.072967 9.020285 41 H 4.984249 9.441359 5.972342 6.624800 6.607594 42 H 4.950596 6.245503 2.355763 3.315186 4.079387 43 H 3.904138 6.752722 3.907098 2.546308 3.486867 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983339 6.055155 0.000000 10 N 15.615690 14.421158 13.568991 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062641 15.585489 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612511 2.446278 1.448307 4.683715 12.138265 14 C 4.391640 3.432736 2.507555 3.796571 11.413096 15 C 4.558876 3.367575 2.991171 4.689110 12.124306 16 C 4.544887 3.908180 3.598617 5.629367 12.991930 17 C 5.266925 4.541323 4.596017 6.678348 13.789558 18 C 5.977026 4.774623 5.097626 6.925933 13.765787 19 C 5.936607 4.298348 4.646006 6.192452 12.976783 20 C 5.276638 3.572538 3.634062 5.083584 12.168855 21 C 5.816733 4.653215 3.797828 2.388015 9.959907 22 C 6.779560 5.883869 4.869693 1.343313 8.930027 23 C 8.505340 8.025889 6.844111 2.312913 7.792434 24 C 8.911347 8.073187 7.028853 1.348193 6.880465 25 C 10.334494 9.380523 8.392555 2.446184 5.404388 26 C 11.332010 10.549302 9.482358 3.731144 4.842262 27 C 12.651899 11.771648 10.750400 4.874950 3.516312 28 C 13.065179 11.958829 11.054003 5.079759 2.596639 29 C 12.216103 10.946136 10.139629 4.228817 3.520029 30 C 10.846052 9.624328 8.787647 2.840786 4.844834 31 C 14.470648 13.311252 12.437705 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019282 16.508765 33 H 2.150934 3.246083 2.139708 6.602576 14.044957 34 H 4.345261 4.249966 3.708043 5.831783 13.223408 35 H 6.819061 5.675824 6.109623 7.846284 14.431921 36 H 6.330986 4.816759 4.216974 2.561370 9.748716 37 H 9.221603 8.922140 7.689546 3.348689 7.728851 38 H 11.177162 10.608841 9.457290 4.089596 5.640516 39 H 13.447087 12.675261 11.606776 5.838268 3.496379 40 H 12.713988 11.289638 10.589201 4.865104 3.502314 41 H 10.255466 8.880320 8.148355 2.475502 5.662667 42 H 4.216750 2.501457 2.055018 4.795850 12.015133 43 H 3.994593 3.239332 2.082120 4.546573 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535963 0.000000 14 C 4.371077 3.302755 1.558043 0.000000 15 C 4.253924 3.828375 2.578792 1.575946 0.000000 16 C 4.418016 4.026437 3.610158 2.582516 1.401459 17 C 4.932895 5.035734 4.759311 3.858675 2.409052 18 C 5.341169 5.800989 5.148472 4.392151 2.816231 19 C 5.156363 5.618354 4.455082 3.860367 2.410281 20 C 4.620654 4.715815 3.184042 2.596336 1.398662 21 C 5.727081 4.678775 2.507283 1.483390 2.455273 22 C 6.879553 5.545882 3.576966 2.583064 3.655374 23 C 8.876991 7.209597 5.656110 4.771184 5.907398 24 C 9.076753 7.634824 5.698005 4.821301 5.816436 25 C 10.440074 9.061153 7.016735 6.190189 7.090643 26 C 11.550527 10.032889 8.143131 7.334170 8.308105 27 C 12.817057 11.356726 9.378815 8.593872 9.504049 28 C 13.086505 11.800914 9.638318 8.875976 9.655147 29 C 12.122827 10.992626 8.711875 7.961548 8.634230 30 C 10.779099 9.621242 7.369369 6.586030 7.302402 31 C 14.461245 13.210605 11.012324 10.272373 11.010412 32 H 1.081227 3.138822 4.470786 5.330614 5.011697 33 H 3.155424 1.079771 2.868204 3.406370 4.211969 34 H 4.544323 3.783512 3.837950 2.805651 2.179402 35 H 6.139049 6.764590 6.222513 5.475205 3.899590 36 H 6.015583 5.294542 2.917471 2.195691 2.687510 37 H 9.700995 7.926666 6.569232 5.719339 6.871108 38 H 11.522321 9.867788 8.189732 7.385169 8.449947 39 H 13.682583 12.140145 10.260359 9.483564 10.437559 40 H 12.512366 11.531974 9.160557 8.449956 8.999845 41 H 10.077634 9.080784 6.732687 5.969646 6.562218 42 H 3.751779 3.345895 1.087489 2.180684 2.838426 43 H 4.116720 2.785925 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397172 1.366955 0.000000 21 C 3.578597 4.719215 5.025822 4.290671 3.017684 22 C 4.542371 5.719951 6.143856 5.516281 4.321195 23 C 6.512957 7.711420 8.311475 7.842805 6.713991 24 C 6.612309 7.705743 8.076695 7.444525 6.350604 25 C 7.919041 8.924037 9.173555 8.481145 7.461416 26 C 9.048754 10.088830 10.430409 9.805606 8.779361 27 C 10.275367 11.253243 11.503371 10.835437 9.863221 28 C 10.512871 11.390695 11.470429 10.711313 9.816812 29 C 9.563062 10.377993 10.344456 9.516544 8.661257 30 C 8.235243 9.107315 9.142927 8.332703 7.410630 31 C 11.874677 12.704803 12.722636 11.944642 11.101133 32 H 5.080561 5.342132 5.606367 5.494553 5.187970 33 H 4.342740 5.493408 6.405792 6.273237 5.288784 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967062 4.889667 4.887308 3.922909 2.705102 37 H 7.373765 8.577654 9.255140 8.855636 7.743026 38 H 9.095137 10.202242 10.681339 10.143361 9.077818 39 H 11.158353 12.159873 12.469881 11.843468 10.861281 40 H 9.973798 10.692042 10.518491 9.628838 8.861464 41 H 7.565632 8.370738 8.294110 7.412809 6.527021 42 H 4.068835 5.030596 5.122523 4.188189 2.935944 43 H 4.478335 5.719134 6.190017 5.501711 4.192970 21 22 23 24 25 21 C 0.000000 22 C 1.386363 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549375 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358961 5.234963 4.283847 2.807752 29 C 6.490940 5.566186 4.981649 3.770207 2.428847 30 C 5.122526 4.178520 3.803251 2.488641 1.405682 31 C 8.826922 7.775721 6.642778 5.716901 4.240822 32 H 6.660573 7.865568 9.920405 10.076457 11.420405 33 H 4.680940 5.300457 6.650922 7.248799 8.696736 34 H 3.901318 4.644148 6.322354 6.649230 8.022103 35 H 6.056271 7.133884 9.250810 8.982441 10.017707 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071018 4.664931 3.412207 40 H 6.967257 6.204138 5.926430 4.637627 3.412122 41 H 4.487504 3.784268 4.076349 2.677294 2.150838 42 H 2.713230 3.906557 6.133693 5.936093 7.128258 43 H 2.765435 3.474371 5.223343 5.385118 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388647 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561555 13.811918 14.033680 13.027217 11.697757 33 H 9.555828 10.908410 11.468517 10.769632 9.398366 34 H 9.038788 10.321390 10.698948 9.861139 8.512327 35 H 11.270741 12.297694 12.211092 11.068517 9.921829 36 H 6.274913 7.346565 7.334563 6.233376 4.932626 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339638 9.488947 9.597132 8.568706 7.281116 43 H 7.718086 8.967564 9.323444 8.503255 7.176491 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088305 5.278527 3.877436 0.000000 35 H 13.419795 6.261018 7.391851 4.274613 0.000000 36 H 8.653610 6.856083 5.465406 4.526663 5.863200 37 H 6.619139 10.759326 7.263578 7.076420 10.179763 38 H 4.588183 12.562367 9.287615 8.956644 11.550640 39 H 2.678195 14.696068 11.626604 11.137079 13.265688 40 H 2.681361 13.367260 11.395961 10.372135 11.184355 41 H 4.606064 10.951528 8.968761 7.955422 9.059467 42 H 10.921242 4.594088 3.848870 4.532204 6.157661 43 H 10.699453 5.142676 2.790207 4.529266 7.271637 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222623 0.000000 39 H 8.349005 4.673791 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700742 7.109263 8.516229 10.423512 8.900919 43 H 3.316842 6.057352 7.686059 9.792390 9.029883 41 42 43 41 H 0.000000 42 H 6.538403 0.000000 43 H 6.660015 1.782308 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): 0.3101727 0.0577594 0.0546124 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 2787.1698274652 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000038 0.000021 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2325 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2379 1534. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.48D-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 0.000000215 0.000000078 -0.000000274 2 9 -0.000000676 0.000000134 0.000000211 3 9 -0.000000291 0.000000211 0.000000091 4 8 -0.000000395 0.000000250 0.000000079 5 1 0.000000097 0.000000091 -0.000000147 6 7 -0.000000569 0.000000634 -0.000000380 7 7 -0.000000526 0.000000450 -0.000000144 8 7 -0.000000278 0.000000246 -0.000000234 9 7 0.000000115 -0.000000051 0.000000266 10 7 0.000000831 -0.000000570 0.000000353 11 6 -0.000000336 0.000000050 -0.000000512 12 6 -0.000000463 0.000000166 -0.000000314 13 6 -0.000000073 0.000000366 -0.000000215 14 6 -0.000000292 -0.000000410 0.000000024 15 6 -0.000000472 0.000000644 -0.000000400 16 6 -0.000000292 -0.000000042 0.000000340 17 6 -0.000000383 0.000000507 0.000000257 18 6 -0.000000664 0.000000110 0.000000189 19 6 -0.000000565 0.000000303 0.000000098 20 6 -0.000000212 -0.000000210 0.000000348 21 6 0.000000052 0.000000202 0.000000222 22 6 0.000000135 -0.000000351 -0.000000397 23 6 0.000000243 -0.000000309 0.000000155 24 6 0.000000396 -0.000000040 -0.000000279 25 6 0.000000411 -0.000000326 0.000000088 26 6 0.000000525 -0.000000358 0.000000237 27 6 0.000000704 -0.000000650 0.000000013 28 6 0.000000591 -0.000000302 0.000000290 29 6 0.000000551 -0.000000357 0.000000144 30 6 0.000000387 -0.000000103 0.000000230 31 6 0.000000845 -0.000000544 0.000000143 32 1 -0.000000678 0.000000495 -0.000000246 33 1 -0.000000209 0.000000338 -0.000000527 34 1 -0.000000295 0.000000231 -0.000000052 35 1 -0.000000480 0.000000217 0.000000413 36 1 -0.000000056 -0.000000053 0.000000031 37 1 0.000000406 -0.000000106 -0.000000123 38 1 0.000000560 -0.000000253 -0.000000022 39 1 0.000000774 -0.000000450 0.000000050 40 1 0.000000515 -0.000000388 0.000000283 41 1 0.000000301 -0.000000267 0.000000252 42 1 -0.000000308 0.000000174 -0.000000184 43 1 -0.000000139 0.000000245 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000845 RMS 0.000000358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000069 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 23 DE= -3.82D-11 DEPred=-3.03D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.05D-04 DXMaxT set to 8.87D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00063 0.00363 0.00482 0.00681 0.01016 Eigenvalues --- 0.01225 0.01471 0.01475 0.01620 0.01734 Eigenvalues --- 0.01756 0.01775 0.01947 0.02012 0.02018 Eigenvalues --- 0.02031 0.02083 0.02088 0.02112 0.02126 Eigenvalues --- 0.02127 0.02134 0.02159 0.02166 0.02195 Eigenvalues --- 0.02244 0.02255 0.02299 0.02419 0.02452 Eigenvalues --- 0.02494 0.03620 0.04586 0.04754 0.05184 Eigenvalues --- 0.05523 0.06350 0.06491 0.07197 0.07681 Eigenvalues --- 0.07935 0.08005 0.09538 0.12842 0.13253 Eigenvalues --- 0.15467 0.15672 0.15874 0.15980 0.15990 Eigenvalues --- 0.15995 0.16003 0.16010 0.16030 0.16133 Eigenvalues --- 0.16388 0.17092 0.19334 0.20086 0.22047 Eigenvalues --- 0.22729 0.22961 0.23298 0.23633 0.23891 Eigenvalues --- 0.23955 0.24186 0.24380 0.24853 0.25032 Eigenvalues --- 0.25083 0.25176 0.25488 0.25557 0.25789 Eigenvalues --- 0.26338 0.27658 0.31465 0.32878 0.33672 Eigenvalues --- 0.34432 0.34673 0.35011 0.35094 0.35304 Eigenvalues --- 0.35377 0.35397 0.35481 0.35577 0.35710 Eigenvalues --- 0.35917 0.35970 0.36571 0.37632 0.38638 Eigenvalues --- 0.39034 0.39928 0.40666 0.41279 0.41918 Eigenvalues --- 0.42847 0.42909 0.44096 0.44381 0.44968 Eigenvalues --- 0.45224 0.45849 0.46014 0.46121 0.48408 Eigenvalues --- 0.48674 0.49774 0.50584 0.50870 0.51241 Eigenvalues --- 0.52475 0.53111 0.54045 0.54903 0.56585 Eigenvalues --- 0.59197 0.64781 1.25734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.72489366D-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: 0.57038 0.42962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001506 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38795 R2 3.22148 0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57977 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 -0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53849 0.00000 -0.00000 0.00000 0.00000 2.53849 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 -0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 -0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 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0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.123094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176979 5.324019 7.730576 2 9 0 -0.344256 7.440155 1.384539 3 9 0 2.915354 10.184018 4.809389 4 8 0 2.686189 5.923225 5.016098 5 1 0 1.735413 5.738937 4.989470 6 7 0 5.236114 6.059182 1.637513 7 7 0 4.965869 8.136662 2.516506 8 7 0 4.761268 7.181198 3.467744 9 7 0 1.865144 7.709363 8.759097 10 7 0 -0.067848 9.174044 15.990750 11 6 0 5.245769 7.410733 1.445522 12 6 0 4.924345 5.954576 2.918375 13 6 0 4.394763 7.545819 4.820637 14 6 0 2.881732 7.326968 5.121203 15 6 0 1.988130 8.114301 4.089124 16 6 0 1.182031 7.417223 3.178973 17 6 0 0.432385 8.130336 2.249850 18 6 0 0.407825 9.530786 2.237810 19 6 0 1.238037 10.189712 3.119854 20 6 0 2.024336 9.510128 4.007811 21 6 0 2.527480 7.837071 6.468329 22 6 0 2.183983 7.111990 7.598934 23 6 0 1.745906 5.482402 9.372282 24 6 0 1.628205 6.826045 9.749668 25 6 0 1.266181 7.309284 11.096830 26 6 0 1.077551 6.425055 12.172554 27 6 0 0.734510 6.900028 13.431547 28 6 0 0.573807 8.280421 13.638676 29 6 0 0.762337 9.173460 12.570019 30 6 0 1.104899 8.688513 11.315139 31 6 0 0.219762 8.774273 14.936541 32 1 0 5.470889 7.871226 0.493514 33 1 0 4.804896 5.041989 3.483017 34 1 0 1.166302 6.335713 3.134650 35 1 0 -0.299569 10.040780 1.586742 36 1 0 2.528201 8.913195 6.597672 37 1 0 1.592158 4.604221 9.982735 38 1 0 1.201829 5.356303 12.037500 39 1 0 0.591706 6.210779 14.256186 40 1 0 0.638864 10.238804 12.729915 41 1 0 1.251219 9.371927 10.487414 42 1 0 4.648200 8.594788 4.955048 43 1 0 4.966110 6.936345 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826081 4.967181 4.271955 0.000000 5 H 2.807276 4.496075 4.602547 0.968838 0.000000 6 N 6.857419 5.754268 5.697455 4.235025 4.857271 7 N 6.547931 5.473929 3.695076 4.042797 4.722339 8 N 5.319718 5.520251 3.771517 2.878515 3.681246 9 N 2.616287 7.703117 4.777767 4.227818 4.255526 10 N 9.385756 14.711361 11.616470 11.772660 11.665328 11 C 7.298887 5.590435 4.943434 4.638226 5.260900 12 C 5.576998 5.684870 5.049768 3.067698 3.808572 13 C 4.280503 5.854590 3.024710 2.364369 3.219545 14 C 3.364120 4.937861 2.874212 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479392 2.552811 16 C 5.107691 2.355859 3.649358 2.805271 2.529975 17 C 6.399795 1.352140 4.115092 4.195605 3.862925 18 C 7.141237 2.380008 3.650675 5.091593 4.869522 19 C 6.768702 3.615941 2.380746 4.888333 4.853066 20 C 5.604086 4.095921 1.374979 3.784252 3.907559 21 C 2.833998 5.852292 2.900119 2.407690 2.686366 22 C 1.792823 6.717022 4.213529 2.887285 2.982581 23 C 1.704731 8.485612 6.655283 4.478258 4.390326 24 C 2.575649 8.616444 6.110573 4.933670 4.883932 25 C 4.012791 9.845772 7.107446 6.396318 6.323450 26 C 4.706611 10.928551 8.468975 7.352170 7.245705 27 C 6.088151 12.107264 9.480627 8.693847 8.580128 28 C 6.798244 12.317173 9.330747 9.185172 9.089403 29 C 6.343470 11.372944 8.116902 8.445529 8.378995 30 C 5.031726 10.113123 6.916580 7.058698 7.007970 31 C 8.225624 13.629187 10.574158 10.612584 10.509743 32 H 8.349441 5.898784 5.523272 5.657122 6.222062 33 H 5.002724 6.055458 5.636496 2.759680 3.489536 34 H 4.813265 2.562121 4.546799 2.453579 2.029873 35 H 8.131901 2.608857 4.554306 6.134288 5.850262 36 H 3.780081 6.131688 2.227742 3.386186 3.645647 37 H 2.435640 9.258574 7.723244 5.253966 5.122577 38 H 4.416056 10.964414 8.859379 7.198945 7.078548 39 H 6.773700 12.964053 10.508470 9.478859 9.348942 40 H 7.177346 11.726743 8.241368 9.072967 9.020294 41 H 4.984249 9.441378 5.972337 6.624801 6.607606 42 H 4.950597 6.245504 2.355764 3.315187 4.079387 43 H 3.904143 6.752721 3.907099 2.546308 3.486868 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983339 6.055156 0.000000 10 N 15.615690 14.421155 13.568990 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062641 15.585488 12 C 1.322403 2.219171 1.353883 6.822904 14.358759 13 C 3.612511 2.446278 1.448307 4.683715 12.138264 14 C 4.391639 3.432737 2.507555 3.796570 11.413096 15 C 4.558872 3.367575 2.991169 4.689109 12.124306 16 C 4.544883 3.908182 3.598615 5.629366 12.991930 17 C 5.266920 4.541324 4.596015 6.678347 13.789558 18 C 5.977019 4.774622 5.097624 6.925933 13.765787 19 C 5.936601 4.298346 4.646003 6.192451 12.976782 20 C 5.276633 3.572537 3.634060 5.083583 12.168854 21 C 5.816732 4.653214 3.797827 2.388015 9.959906 22 C 6.779561 5.883869 4.869694 1.343313 8.930027 23 C 8.505345 8.025891 6.844114 2.312913 7.792434 24 C 8.911350 8.073188 7.028855 1.348192 6.880465 25 C 10.334496 9.380523 8.392556 2.446184 5.404389 26 C 11.332017 10.549307 9.482365 3.731145 4.842262 27 C 12.651905 11.771652 10.750405 4.874951 3.516312 28 C 13.065180 11.958827 11.054004 5.079759 2.596639 29 C 12.216100 10.946130 10.139624 4.228817 3.520029 30 C 10.846048 9.624322 8.787642 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019282 16.508763 33 H 2.150934 3.246083 2.139708 6.602578 14.044960 34 H 4.345257 4.249968 3.708042 5.831783 13.223409 35 H 6.819053 5.675823 6.109620 7.846283 14.431922 36 H 6.330984 4.816757 4.216972 2.561370 9.748714 37 H 9.221608 8.922143 7.689550 3.348689 7.728852 38 H 11.177174 10.608851 9.457302 4.089597 5.640516 39 H 13.447097 12.675268 11.606784 5.838269 3.496379 40 H 12.713981 11.289628 10.589192 4.865103 3.502314 41 H 10.255458 8.880309 8.148344 2.475501 5.662667 42 H 4.216750 2.501456 2.055018 4.795848 12.015130 43 H 3.994593 3.239331 2.082120 4.546575 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535963 0.000000 14 C 4.371078 3.302753 1.558043 0.000000 15 C 4.253922 3.828371 2.578791 1.575947 0.000000 16 C 4.418015 4.026432 3.610157 2.582516 1.401459 17 C 4.932893 5.035728 4.759311 3.858675 2.409051 18 C 5.341165 5.800982 5.148471 4.392151 2.816231 19 C 5.156358 5.618348 4.455081 3.860368 2.410281 20 C 4.620651 4.715811 3.184041 2.596336 1.398662 21 C 5.727080 4.678774 2.507282 1.483390 2.455274 22 C 6.879553 5.545884 3.576967 2.583064 3.655373 23 C 8.876994 7.209601 5.656113 4.771184 5.907396 24 C 9.076755 7.634826 5.698006 4.821301 5.816435 25 C 10.440074 9.061155 7.016736 6.190188 7.090642 26 C 11.550533 10.032896 8.143138 7.334171 8.308101 27 C 12.817061 11.356733 9.378820 8.593872 9.504045 28 C 13.086504 11.800915 9.638318 8.875975 9.655146 29 C 12.122821 10.992623 8.711869 7.961547 8.634232 30 C 10.779094 9.621238 7.369363 6.586029 7.302404 31 C 14.461244 13.210606 11.012323 10.272373 11.010411 32 H 1.081227 3.138822 4.470786 5.330615 5.011697 33 H 3.155424 1.079771 2.868205 3.406368 4.211964 34 H 4.544323 3.783507 3.837950 2.805651 2.179403 35 H 6.139045 6.764583 6.222512 5.475206 3.899590 36 H 6.015581 5.294540 2.917469 2.195691 2.687512 37 H 9.700999 7.926671 6.569235 5.719339 6.871107 38 H 11.522331 9.867801 8.189745 7.385171 8.449941 39 H 13.682590 12.140155 10.260368 9.483564 10.437554 40 H 12.512357 11.531967 9.160547 8.449955 8.999849 41 H 10.077625 9.080776 6.732675 5.969644 6.562223 42 H 3.751779 3.345895 1.087489 2.180684 2.838426 43 H 4.116720 2.785926 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397172 1.366955 0.000000 21 C 3.578598 4.719215 5.025823 4.290672 3.017685 22 C 4.542370 5.719950 6.143856 5.516280 4.321194 23 C 6.512953 7.711416 8.311472 7.842803 6.713989 24 C 6.612306 7.705741 8.076693 7.444523 6.350602 25 C 7.919039 8.924035 9.173553 8.481144 7.461414 26 C 9.048746 10.088820 10.430400 9.805599 8.779357 27 C 10.275360 11.253234 11.503362 10.835431 9.863218 28 C 10.512870 11.390693 11.470428 10.711312 9.816811 29 C 9.563067 10.378000 10.344463 9.516548 8.661259 30 C 8.235249 9.107322 9.142934 8.332708 7.410632 31 C 11.874677 12.704803 12.722636 11.944641 11.101132 32 H 5.080561 5.342131 5.606364 5.494549 5.187967 33 H 4.342733 5.493400 6.405784 6.273231 5.288780 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967065 4.889669 4.887310 3.922911 2.705104 37 H 7.373761 8.577650 9.255137 8.855634 7.743024 38 H 9.095124 10.202225 10.681323 10.143351 9.077813 39 H 11.158343 12.159860 12.469868 11.843459 10.861276 40 H 9.973807 10.692055 10.518504 9.628846 8.861467 41 H 7.565644 8.370753 8.294126 7.412819 6.527026 42 H 4.068836 5.030597 5.122524 4.188189 2.935944 43 H 4.478335 5.719133 6.190017 5.501711 4.192970 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358961 5.234963 4.283847 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122525 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660573 7.865569 9.920408 10.076458 11.420405 33 H 4.680940 5.300458 6.650927 7.248803 8.696740 34 H 3.901319 4.644148 6.322352 6.649229 8.022102 35 H 6.056272 7.133884 9.250806 8.982439 10.017705 36 H 1.083869 2.089343 4.481159 3.886036 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784268 4.076351 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128257 43 H 2.765435 3.474373 5.223348 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811922 14.033678 13.027211 11.697751 33 H 9.555837 10.908418 11.468521 10.769630 9.398364 34 H 9.038781 10.321384 10.698948 9.861145 8.512334 35 H 11.270730 12.297684 12.211092 11.068526 9.921838 36 H 6.274914 7.346565 7.334562 6.233374 4.932623 37 H 2.894057 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339644 9.488951 9.597129 8.568697 7.281107 43 H 7.718098 8.967573 9.323446 8.503249 7.176484 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088306 5.278529 3.877428 0.000000 35 H 13.419795 6.261014 7.391843 4.274613 0.000000 36 H 8.653608 6.856081 5.465405 4.526665 5.863203 37 H 6.619140 10.759330 7.263584 7.076417 10.179760 38 H 4.588183 12.562377 9.287629 8.956631 11.550622 39 H 2.678195 14.696075 11.626616 11.137069 13.265673 40 H 2.681361 13.367250 11.395956 10.372146 11.184372 41 H 4.606064 10.951518 8.968755 7.955435 9.059485 42 H 10.921240 4.594088 3.848871 4.532205 6.157662 43 H 10.699454 5.142675 2.790209 4.529265 7.271636 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119614 4.806450 4.304700 4.963008 2.480980 42 H 2.700739 7.109265 8.516242 10.423521 8.900905 43 H 3.316841 6.057357 7.686079 9.792405 9.029871 41 42 43 41 H 0.000000 42 H 6.538386 0.000000 43 H 6.660000 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1699611561 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000020 -0.000012 0.000007 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2178 1876. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 3 cycles NFock= 3 Conv=0.92D-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 0.000000241 -0.000000005 -0.000000447 2 9 -0.000000601 0.000000215 0.000000268 3 9 -0.000000351 0.000000095 0.000000004 4 8 -0.000000388 0.000000180 -0.000000020 5 1 0.000000109 0.000000118 -0.000000098 6 7 -0.000000575 0.000000547 -0.000000401 7 7 -0.000000470 0.000000322 -0.000000126 8 7 -0.000000347 0.000000305 -0.000000233 9 7 0.000000150 0.000000084 0.000000143 10 7 0.000000832 -0.000000566 0.000000354 11 6 -0.000000394 0.000000203 -0.000000474 12 6 -0.000000366 0.000000239 -0.000000339 13 6 -0.000000106 0.000000288 -0.000000329 14 6 -0.000000178 -0.000000218 0.000000010 15 6 -0.000000522 0.000000811 -0.000000416 16 6 -0.000000311 0.000000041 0.000000254 17 6 -0.000000430 0.000000376 0.000000194 18 6 -0.000000481 0.000000499 0.000000368 19 6 -0.000000429 -0.000000559 0.000000238 20 6 -0.000000418 0.000000190 0.000000180 21 6 0.000000031 0.000000164 0.000000079 22 6 0.000000142 -0.000000259 -0.000000346 23 6 0.000000248 -0.000000344 0.000000227 24 6 0.000000327 -0.000000086 -0.000000062 25 6 0.000000404 -0.000000279 0.000000116 26 6 0.000000536 -0.000000384 0.000000184 27 6 0.000000703 -0.000000640 0.000000091 28 6 0.000000611 -0.000000324 0.000000254 29 6 0.000000535 -0.000000304 0.000000107 30 6 0.000000400 -0.000000141 0.000000201 31 6 0.000000791 -0.000000504 0.000000293 32 1 -0.000000674 0.000000486 -0.000000263 33 1 -0.000000230 0.000000313 -0.000000469 34 1 -0.000000314 0.000000242 -0.000000006 35 1 -0.000000502 0.000000160 0.000000435 36 1 -0.000000066 -0.000000002 0.000000015 37 1 0.000000376 -0.000000250 -0.000000040 38 1 0.000000594 -0.000000313 -0.000000027 39 1 0.000000787 -0.000000454 0.000000088 40 1 0.000000486 -0.000000379 0.000000299 41 1 0.000000286 -0.000000248 0.000000197 42 1 -0.000000302 0.000000139 -0.000000202 43 1 -0.000000136 0.000000238 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000832 RMS 0.000000355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000084 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 24 DE= 1.32D-11 DEPred=-7.12D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00071 0.00364 0.00481 0.00692 0.01011 Eigenvalues --- 0.01222 0.01473 0.01478 0.01620 0.01734 Eigenvalues --- 0.01756 0.01779 0.01948 0.02012 0.02018 Eigenvalues --- 0.02022 0.02053 0.02083 0.02088 0.02126 Eigenvalues --- 0.02130 0.02136 0.02159 0.02166 0.02207 Eigenvalues --- 0.02249 0.02261 0.02305 0.02419 0.02451 Eigenvalues --- 0.02493 0.03647 0.04586 0.04750 0.05234 Eigenvalues --- 0.05529 0.06299 0.06461 0.07121 0.07646 Eigenvalues --- 0.07928 0.08003 0.09521 0.12856 0.13066 Eigenvalues --- 0.15490 0.15654 0.15801 0.15984 0.15993 Eigenvalues --- 0.15995 0.16002 0.16009 0.16029 0.16114 Eigenvalues --- 0.16458 0.17072 0.19337 0.19977 0.22038 Eigenvalues --- 0.22738 0.22933 0.23138 0.23643 0.23889 Eigenvalues --- 0.23980 0.24195 0.24397 0.24857 0.25030 Eigenvalues --- 0.25079 0.25207 0.25363 0.25626 0.25790 Eigenvalues --- 0.26210 0.27648 0.31386 0.32936 0.33653 Eigenvalues --- 0.34420 0.34655 0.35013 0.35103 0.35303 Eigenvalues --- 0.35376 0.35397 0.35485 0.35576 0.35731 Eigenvalues --- 0.35905 0.35969 0.36603 0.37431 0.38600 Eigenvalues --- 0.39039 0.39885 0.40615 0.41277 0.41917 Eigenvalues --- 0.42901 0.43004 0.44111 0.44385 0.45033 Eigenvalues --- 0.45215 0.45804 0.46015 0.46108 0.48317 Eigenvalues --- 0.48642 0.49736 0.50579 0.50717 0.51121 Eigenvalues --- 0.52302 0.53115 0.53915 0.54888 0.57220 Eigenvalues --- 0.59344 0.64710 1.25771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.93320511D-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= 7.07844606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004764 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 3.38795 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53849 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08814 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 -0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D77 -3.12659 0.00000 0.00000 0.00001 0.00001 -3.12658 D78 0.00510 0.00000 0.00000 0.00001 0.00001 0.00510 D79 -3.08455 0.00000 0.00000 0.00007 0.00007 -3.08448 D80 0.05683 0.00000 0.00000 0.00007 0.00007 0.05690 D81 0.06744 0.00000 0.00000 0.00008 0.00008 0.06752 D82 -3.07437 0.00000 0.00000 0.00007 0.00007 -3.07429 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13549 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.205214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176957 5.324019 7.730572 2 9 0 -0.344246 7.440191 1.384522 3 9 0 2.915372 10.184018 4.809392 4 8 0 2.686165 5.923226 5.016094 5 1 0 1.735387 5.738947 4.989464 6 7 0 5.236103 6.059162 1.637519 7 7 0 4.965884 8.136644 2.516515 8 7 0 4.761263 7.181180 3.467750 9 7 0 1.865139 7.709363 8.759097 10 7 0 -0.067843 9.174038 15.990756 11 6 0 5.245780 7.410713 1.445532 12 6 0 4.924326 5.954558 2.918379 13 6 0 4.394755 7.545804 4.820641 14 6 0 2.881721 7.326967 5.121202 15 6 0 1.988132 8.114311 4.089119 16 6 0 1.182031 7.417242 3.178963 17 6 0 0.432398 8.130364 2.249836 18 6 0 0.407854 9.530814 2.237797 19 6 0 1.238067 10.189729 3.119847 20 6 0 2.024352 9.510137 4.007809 21 6 0 2.527471 7.837071 6.468328 22 6 0 2.183971 7.111990 7.598932 23 6 0 1.745891 5.482402 9.372281 24 6 0 1.628200 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077636 6.425060 12.172576 27 6 0 0.734596 6.900031 13.431569 28 6 0 0.573811 8.280417 13.638680 29 6 0 0.762258 9.173451 12.570005 30 6 0 1.104819 8.688506 11.315124 31 6 0 0.219767 8.774268 14.936547 32 1 0 5.470911 7.871206 0.493526 33 1 0 4.804861 5.041971 3.483018 34 1 0 1.166292 6.335733 3.134639 35 1 0 -0.299530 10.040816 1.586723 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592134 4.604222 9.982732 38 1 0 1.201985 5.356314 12.037536 39 1 0 0.591859 6.210787 14.256223 40 1 0 0.638721 10.238790 12.729886 41 1 0 1.251076 9.371916 10.487384 42 1 0 4.648201 8.594771 4.955055 43 1 0 4.966094 6.936325 5.525251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148916 0.000000 3 F 5.718228 5.466574 0.000000 4 O 2.826080 4.967182 4.271956 0.000000 5 H 2.807280 4.496078 4.602548 0.968838 0.000000 6 N 6.857413 5.754264 5.697456 4.235025 4.857272 7 N 6.547927 5.473932 3.695081 4.042800 4.722344 8 N 5.319712 5.520249 3.771519 2.878516 3.681247 9 N 2.616288 7.703129 4.777769 4.227817 4.255527 10 N 9.385755 14.711380 11.616476 11.772660 11.665329 11 C 7.298883 5.590437 4.943438 4.638228 5.260905 12 C 5.576990 5.684864 5.049768 3.067696 3.808571 13 C 4.280497 5.854589 3.024711 2.364369 3.219546 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591466 3.634456 2.379549 2.479392 2.552813 16 C 5.107700 2.355859 3.649358 2.805272 2.529978 17 C 6.399806 1.352140 4.115092 4.195605 3.862928 18 C 7.141249 2.380007 3.650675 5.091594 4.869525 19 C 6.768710 3.615940 2.380746 4.888332 4.853067 20 C 5.604091 4.095921 1.374979 3.784252 3.907560 21 C 2.833999 5.852295 2.900120 2.407689 2.686365 22 C 1.792824 6.717030 4.213530 2.887284 2.982582 23 C 1.704732 8.485630 6.655286 4.478259 4.390331 24 C 2.575649 8.616461 6.110575 4.933670 4.883935 25 C 4.012792 9.845790 7.107449 6.396318 6.323453 26 C 4.706611 10.928602 8.468973 7.352171 7.245721 27 C 6.088151 12.107313 9.480627 8.693847 8.580142 28 C 6.798243 12.317192 9.330752 9.185172 9.089404 29 C 6.343470 11.372931 8.116911 8.445528 8.378985 30 C 5.031725 10.113107 6.916589 7.058696 7.007958 31 C 8.225624 13.629206 10.574164 10.612584 10.509744 32 H 8.349438 5.898788 5.523276 5.657125 6.222068 33 H 5.002714 6.055448 5.636496 2.759676 3.489531 34 H 4.813274 2.562121 4.546799 2.453579 2.029877 35 H 8.131915 2.608857 4.554305 6.134289 5.850266 36 H 3.780081 6.131689 2.227743 3.386186 3.645645 37 H 2.435642 9.258592 7.723246 5.253967 5.122582 38 H 4.416056 10.964492 8.859372 7.198946 7.078576 39 H 6.773700 12.964121 10.508468 9.478860 9.348963 40 H 7.177345 11.726708 8.241381 9.072965 9.020277 41 H 4.984249 9.441330 5.972352 6.624798 6.607582 42 H 4.950592 6.245502 2.355763 3.315187 4.079387 43 H 3.904133 6.752721 3.907099 2.546309 3.486868 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050059 6.983338 6.055153 0.000000 10 N 15.615688 14.421156 13.568988 7.627488 0.000000 11 C 1.365153 1.323753 2.092082 8.062640 15.585488 12 C 1.322403 2.219171 1.353883 6.822900 14.358755 13 C 3.612511 2.446278 1.448307 4.683711 12.138261 14 C 4.391639 3.432740 2.507556 3.796570 11.413097 15 C 4.558871 3.367579 2.991169 4.689115 12.124315 16 C 4.544880 3.908185 3.598614 5.629375 12.991941 17 C 5.266915 4.541327 4.596013 6.678358 13.789575 18 C 5.977014 4.774624 5.097621 6.925946 13.765808 19 C 5.936596 4.298347 4.646000 6.192461 12.976800 20 C 5.276632 3.572541 3.634060 5.083589 12.168864 21 C 5.816732 4.653216 3.797827 2.388015 9.959908 22 C 6.779558 5.883869 4.869691 1.343314 8.930029 23 C 8.505338 8.025888 6.844107 2.312914 7.792433 24 C 8.911344 8.073185 7.028849 1.348193 6.880465 25 C 10.334491 9.380520 8.392551 2.446185 5.404389 26 C 11.331997 10.549289 9.482343 3.731143 4.842262 27 C 12.651887 11.771635 10.750385 4.874950 3.516312 28 C 13.065176 11.958827 11.054000 5.079760 2.596639 29 C 12.216109 10.946145 10.139637 4.228820 3.520029 30 C 10.846059 9.624338 8.787656 2.840788 4.844834 31 C 14.470645 13.311250 12.437702 6.480907 1.163569 32 H 2.155772 2.101903 3.134604 9.019282 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044954 34 H 4.345253 4.249971 3.708040 5.831790 13.223419 35 H 6.819045 5.675823 6.109616 7.846299 14.431948 36 H 6.330985 4.816761 4.216974 2.561370 9.748717 37 H 9.221603 8.922140 7.689544 3.348689 7.728848 38 H 11.177140 10.608817 9.457263 4.089593 5.640517 39 H 13.447070 12.675242 11.606755 5.838268 3.496379 40 H 12.714001 11.289654 10.589216 4.865107 3.502314 41 H 10.255481 8.880340 8.148375 2.475506 5.662667 42 H 4.216750 2.501455 2.055018 4.795844 12.015129 43 H 3.994594 3.239330 2.082120 4.546567 11.826862 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371080 3.302752 1.558043 0.000000 15 C 4.253925 3.828368 2.578791 1.575947 0.000000 16 C 4.418017 4.026427 3.610156 2.582516 1.401459 17 C 4.932895 5.035722 4.759309 3.858675 2.409051 18 C 5.341165 5.800976 5.148469 4.392151 2.816230 19 C 5.156358 5.618342 4.455079 3.860367 2.410279 20 C 4.620654 4.715809 3.184041 2.596336 1.398661 21 C 5.727082 4.678772 2.507281 1.483391 2.455277 22 C 6.879553 5.545879 3.576963 2.583063 3.655378 23 C 8.876990 7.209593 5.656106 4.771184 5.907404 24 C 9.076751 7.634819 5.697999 4.821301 5.816442 25 C 10.440071 9.061148 7.016729 6.190189 7.090650 26 C 11.550515 10.032874 8.143113 7.334168 8.308119 27 C 12.817046 11.356713 9.378799 8.593871 9.504062 28 C 13.086503 11.800910 9.638314 8.875976 9.655155 29 C 12.122834 10.992632 8.711883 7.961550 8.634232 30 C 10.779107 9.621249 7.369379 6.586033 7.302402 31 C 14.461244 13.210602 11.012320 10.272374 11.010420 32 H 1.081227 3.138822 4.470785 5.330618 5.011700 33 H 3.155424 1.079771 2.868206 3.406365 4.211959 34 H 4.544325 3.783501 3.837949 2.805651 2.179403 35 H 6.139042 6.764575 6.222509 5.475206 3.899590 36 H 6.015584 5.294541 2.917470 2.195692 2.687513 37 H 9.700995 7.926664 6.569230 5.719340 6.871115 38 H 11.522299 9.867763 8.189702 7.385164 8.449965 39 H 13.682566 12.140125 10.260336 9.483561 10.437576 40 H 12.512380 11.531987 9.160574 8.449961 8.999843 41 H 10.077652 9.080801 6.732710 5.969651 6.562211 42 H 3.751779 3.345896 1.087489 2.180684 2.838425 43 H 4.116719 2.785928 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773683 2.376343 1.378925 0.000000 20 C 2.403476 2.743822 2.397173 1.366955 0.000000 21 C 3.578601 4.719218 5.025827 4.290675 3.017687 22 C 4.542377 5.719958 6.143865 5.516287 4.321199 23 C 6.512966 7.711432 8.311489 7.842815 6.713997 24 C 6.612318 7.705756 8.076710 7.444536 6.350610 25 C 7.919052 8.924052 9.173572 8.481159 7.461423 26 C 9.048778 10.088863 10.430443 9.805630 8.779373 27 C 10.275389 11.253275 11.503405 10.835461 9.863234 28 C 10.512882 11.390711 11.470448 10.711329 9.816821 29 C 9.563061 10.377992 10.344459 9.516549 8.661261 30 C 8.235240 9.107311 9.142927 8.332706 7.410632 31 C 11.874689 12.704820 12.722657 11.944658 11.101142 32 H 5.080565 5.342135 5.606365 5.494550 5.187971 33 H 4.342725 5.493391 6.405776 6.273223 5.288776 34 H 1.082532 2.131238 3.404130 3.854693 3.402284 35 H 3.407843 2.150643 1.088297 2.176429 3.397602 36 H 3.967066 4.889671 4.887313 3.922913 2.705105 37 H 7.373774 8.577666 9.255153 8.855645 7.743031 38 H 9.095170 10.202288 10.681385 10.143391 9.077833 39 H 11.158384 12.159915 12.469925 11.843498 10.861296 40 H 9.973788 10.692029 10.518483 9.628836 8.861464 41 H 7.565615 8.370716 8.294092 7.412799 6.527018 42 H 4.068834 5.030594 5.122520 4.188186 2.935942 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386363 0.000000 23 C 3.819460 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052622 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013756 4.417036 3.789511 2.429211 28 C 7.444951 6.358962 5.234962 4.283847 2.807752 29 C 6.490943 5.566188 4.981648 3.770207 2.428847 30 C 5.122529 4.178523 3.803250 2.488641 1.405682 31 C 8.826923 7.775722 6.642777 5.716901 4.240822 32 H 6.660575 7.865569 9.920405 10.076456 11.420403 33 H 4.680937 5.300452 6.650917 7.248794 8.696731 34 H 3.901321 4.644153 6.322364 6.649240 8.022113 35 H 6.056277 7.133895 9.250827 8.982459 10.017729 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865923 3.510224 1.080506 2.234305 2.943608 38 H 6.239162 4.873181 2.723107 2.752472 2.168672 39 H 8.187961 6.904094 5.071018 4.664931 3.412207 40 H 6.967262 6.204141 5.926429 4.637628 3.412122 41 H 4.487510 3.784272 4.076348 2.677294 2.150839 42 H 2.713227 3.906553 6.133688 5.936086 7.128251 43 H 2.765433 3.474366 5.223336 5.385110 6.698580 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420569 2.795541 2.418145 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561544 13.811908 14.033678 13.027225 11.697765 33 H 9.555813 10.908397 11.468514 10.769638 9.398373 34 H 9.038813 10.321413 10.698959 9.861137 8.512324 35 H 11.270783 12.297736 12.211118 11.068522 9.921830 36 H 6.274910 7.346562 7.334564 6.233380 4.932630 37 H 2.894058 4.230909 5.283688 5.316064 4.323670 38 H 1.084397 2.131864 3.392440 3.879101 3.410986 39 H 2.150228 1.084199 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339616 9.488927 9.597126 8.568715 7.281127 43 H 7.718058 8.967539 9.323437 8.503265 7.176504 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889393 4.169563 0.000000 34 H 12.088317 5.278532 3.877418 0.000000 35 H 13.419821 6.261012 7.391833 4.274613 0.000000 36 H 8.653611 6.856085 5.465404 4.526665 5.863206 37 H 6.619136 10.759328 7.263575 7.076430 10.179780 38 H 4.588184 12.562347 9.287589 8.956679 11.550696 39 H 2.678196 14.696053 11.626585 11.137110 13.265743 40 H 2.681361 13.367274 11.395974 10.372124 11.184346 41 H 4.606064 10.951545 8.968777 7.955405 9.059446 42 H 10.921238 4.594087 3.848873 4.532203 6.157657 43 H 10.699446 5.142674 2.790213 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633427 2.222628 0.000000 39 H 8.349001 4.673791 2.454578 0.000000 40 H 6.552204 6.340679 4.963385 4.307750 0.000000 41 H 4.119627 4.806444 4.304700 4.963009 2.480980 42 H 2.700740 7.109259 8.516193 10.423484 8.900940 43 H 3.316842 6.057347 7.686013 9.792355 9.029906 41 42 43 41 H 0.000000 42 H 6.538431 0.000000 43 H 6.660047 1.782308 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): 0.3101731 0.0577594 0.0546123 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 2787.1695958091 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000062 0.000036 -0.000020 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2448 2050. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2871 1385. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.66D-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 0.000000142 -0.000000027 -0.000000070 2 9 -0.000000544 0.000000203 0.000000240 3 9 -0.000000139 0.000000275 0.000000312 4 8 -0.000000453 0.000000134 -0.000000085 5 1 0.000000147 0.000000116 -0.000000095 6 7 -0.000000456 0.000000453 -0.000000373 7 7 -0.000000450 0.000000380 -0.000000188 8 7 -0.000000336 0.000000303 -0.000000252 9 7 0.000000121 -0.000000175 0.000000177 10 7 0.000000857 -0.000000561 0.000000365 11 6 -0.000000527 0.000000279 -0.000000398 12 6 -0.000000408 0.000000252 -0.000000423 13 6 -0.000000191 0.000000167 -0.000000251 14 6 -0.000000112 0.000000012 -0.000000009 15 6 -0.000000301 0.000000113 0.000000048 16 6 -0.000000347 0.000000161 0.000000111 17 6 -0.000000518 0.000000050 0.000000142 18 6 -0.000000737 0.000000077 0.000000160 19 6 -0.000000396 0.000000700 0.000000298 20 6 -0.000000336 -0.000000149 0.000000003 21 6 -0.000000071 0.000000075 0.000000091 22 6 0.000000098 -0.000000153 -0.000000074 23 6 0.000000288 -0.000000118 -0.000000042 24 6 0.000000387 -0.000000108 -0.000000226 25 6 0.000000409 -0.000000306 0.000000120 26 6 0.000000571 -0.000000355 -0.000000003 27 6 0.000000649 -0.000000438 0.000000146 28 6 0.000000648 -0.000000400 0.000000263 29 6 0.000000527 -0.000000344 0.000000249 30 6 0.000000427 -0.000000300 0.000000160 31 6 0.000000793 -0.000000586 0.000000092 32 1 -0.000000661 0.000000488 -0.000000282 33 1 -0.000000252 0.000000316 -0.000000417 34 1 -0.000000346 0.000000226 0.000000053 35 1 -0.000000619 0.000000240 0.000000357 36 1 -0.000000064 0.000000004 0.000000010 37 1 0.000000430 -0.000000080 -0.000000199 38 1 0.000000544 -0.000000230 -0.000000018 39 1 0.000000770 -0.000000419 0.000000027 40 1 0.000000525 -0.000000422 0.000000296 41 1 0.000000316 -0.000000258 0.000000224 42 1 -0.000000242 0.000000161 -0.000000229 43 1 -0.000000143 0.000000244 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000064 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 25 DE= 9.09D-12 DEPred=-1.21D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00366 0.00469 0.00613 0.00969 Eigenvalues --- 0.01229 0.01472 0.01477 0.01622 0.01735 Eigenvalues --- 0.01757 0.01777 0.01948 0.01998 0.02014 Eigenvalues --- 0.02018 0.02053 0.02083 0.02088 0.02126 Eigenvalues --- 0.02127 0.02132 0.02159 0.02167 0.02194 Eigenvalues --- 0.02244 0.02259 0.02307 0.02420 0.02449 Eigenvalues --- 0.02497 0.03621 0.04586 0.04792 0.05525 Eigenvalues --- 0.05763 0.06337 0.06483 0.07232 0.07606 Eigenvalues --- 0.07915 0.08004 0.09517 0.12772 0.13167 Eigenvalues --- 0.15425 0.15641 0.15796 0.15983 0.15993 Eigenvalues --- 0.16000 0.16004 0.16010 0.16038 0.16115 Eigenvalues --- 0.16392 0.16861 0.19199 0.19949 0.22033 Eigenvalues --- 0.22764 0.22872 0.23073 0.23641 0.23869 Eigenvalues --- 0.23993 0.24201 0.24414 0.24867 0.25019 Eigenvalues --- 0.25093 0.25254 0.25282 0.25667 0.25789 Eigenvalues --- 0.26231 0.27679 0.31311 0.32882 0.33697 Eigenvalues --- 0.34407 0.34647 0.35012 0.35098 0.35303 Eigenvalues --- 0.35377 0.35399 0.35496 0.35573 0.35728 Eigenvalues --- 0.35920 0.35968 0.36624 0.37261 0.38645 Eigenvalues --- 0.39091 0.39867 0.40681 0.41286 0.41921 Eigenvalues --- 0.42836 0.43474 0.44140 0.44681 0.45046 Eigenvalues --- 0.45472 0.45779 0.46015 0.46155 0.48368 Eigenvalues --- 0.48700 0.49683 0.50572 0.50671 0.51015 Eigenvalues --- 0.52205 0.53085 0.54196 0.54887 0.58327 Eigenvalues --- 0.60048 0.65029 1.25927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.94121612D-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: 0.33968 0.66032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003096 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 3.38795 -0.00000 -0.00000 -0.00000 -0.00000 3.38795 R2 3.22148 -0.00000 -0.00000 0.00000 -0.00000 3.22148 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.920053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324019 7.730575 2 9 0 -0.344251 7.440166 1.384531 3 9 0 2.915358 10.184019 4.809390 4 8 0 2.686179 5.923226 5.016098 5 1 0 1.735403 5.738940 4.989467 6 7 0 5.236108 6.059176 1.637515 7 7 0 4.965878 8.136656 2.516511 8 7 0 4.761266 7.181192 3.467747 9 7 0 1.865142 7.709363 8.759097 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245776 7.410727 1.445527 12 6 0 4.924334 5.954571 2.918376 13 6 0 4.394759 7.545815 4.820639 14 6 0 2.881727 7.326968 5.121203 15 6 0 1.988129 8.114305 4.089121 16 6 0 1.182032 7.417229 3.178969 17 6 0 0.432391 8.130345 2.249843 18 6 0 0.407837 9.530795 2.237802 19 6 0 1.238048 10.189717 3.119849 20 6 0 2.024340 9.510131 4.007809 21 6 0 2.527475 7.837071 6.468329 22 6 0 2.183978 7.111989 7.598933 23 6 0 1.745901 5.482402 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077581 6.425056 12.172562 27 6 0 0.734540 6.900029 13.431555 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762311 9.173457 12.570015 30 6 0 1.104872 8.688510 11.315135 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470902 7.871220 0.493521 33 1 0 4.804877 5.041983 3.483016 34 1 0 1.166299 6.335720 3.134645 35 1 0 -0.299552 10.040792 1.586730 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592151 4.604221 9.982735 38 1 0 1.201883 5.356306 12.037513 39 1 0 0.591760 6.210781 14.256200 40 1 0 0.638816 10.238799 12.729906 41 1 0 1.251170 9.371923 10.487405 42 1 0 4.648198 8.594783 4.955051 43 1 0 4.966103 6.936340 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148910 0.000000 3 F 5.718228 5.466574 0.000000 4 O 2.826080 4.967181 4.271956 0.000000 5 H 2.807279 4.496075 4.602547 0.968838 0.000000 6 N 6.857416 5.754263 5.697455 4.235025 4.857270 7 N 6.547930 5.473933 3.695080 4.042800 4.722343 8 N 5.319716 5.520250 3.771518 2.878516 3.681246 9 N 2.616288 7.703124 4.777768 4.227817 4.255527 10 N 9.385756 14.711372 11.616472 11.772660 11.665330 11 C 7.298886 5.590437 4.943437 4.638229 5.260903 12 C 5.576994 5.684863 5.049767 3.067696 3.808569 13 C 4.280500 5.854589 3.024711 2.364369 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591464 3.634456 2.379549 2.479392 2.552812 16 C 5.107695 2.355859 3.649358 2.805272 2.529976 17 C 6.399801 1.352140 4.115092 4.195605 3.862926 18 C 7.141243 2.380007 3.650675 5.091594 4.869523 19 C 6.768706 3.615941 2.380746 4.888332 4.853066 20 C 5.604089 4.095921 1.374979 3.784252 3.907559 21 C 2.833999 5.852294 2.900119 2.407689 2.686367 22 C 1.792823 6.717026 4.213530 2.887284 2.982583 23 C 1.704732 8.485620 6.655285 4.478258 4.390330 24 C 2.575649 8.616453 6.110574 4.933669 4.883934 25 C 4.012792 9.845781 7.107447 6.396317 6.323452 26 C 4.706612 10.928572 8.468975 7.352171 7.245712 27 C 6.088152 12.107285 9.480627 8.693847 8.580134 28 C 6.798244 12.317183 9.330749 9.185172 9.089405 29 C 6.343470 11.372943 8.116905 8.445528 8.378993 30 C 5.031726 10.113121 6.916583 7.058697 7.007967 31 C 8.225624 13.629198 10.574160 10.612583 10.509745 32 H 8.349441 5.898789 5.523275 5.657125 6.222066 33 H 5.002718 6.055447 5.636495 2.759675 3.489529 34 H 4.813270 2.562121 4.546799 2.453579 2.029874 35 H 8.131908 2.608857 4.554305 6.134289 5.850264 36 H 3.780081 6.131690 2.227743 3.386186 3.645647 37 H 2.435642 9.258582 7.723245 5.253966 5.122581 38 H 4.416057 10.964444 8.859377 7.198945 7.078559 39 H 6.773701 12.964080 10.508470 9.478859 9.348951 40 H 7.177346 11.726734 8.241372 9.072966 9.020290 41 H 4.984249 9.441365 5.972342 6.624799 6.607599 42 H 4.950595 6.245502 2.355763 3.315187 4.079387 43 H 3.904139 6.752721 3.907099 2.546309 3.486869 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983339 6.055154 0.000000 10 N 15.615689 14.421156 13.568989 7.627488 0.000000 11 C 1.365153 1.323753 2.092082 8.062641 15.585488 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446278 1.448307 4.683713 12.138262 14 C 4.391638 3.432740 2.507556 3.796570 11.413096 15 C 4.558870 3.367579 2.991169 4.689113 12.124311 16 C 4.544879 3.908186 3.598614 5.629371 12.991936 17 C 5.266914 4.541328 4.596014 6.678353 13.789567 18 C 5.977013 4.774625 5.097621 6.925940 13.765799 19 C 5.936595 4.298347 4.646000 6.192457 12.976792 20 C 5.276631 3.572540 3.634059 5.083587 12.168860 21 C 5.816731 4.653216 3.797827 2.388015 9.959907 22 C 6.779559 5.883870 4.869693 1.343314 8.930028 23 C 8.505342 8.025891 6.844111 2.312914 7.792434 24 C 8.911347 8.073187 7.028852 1.348193 6.880465 25 C 10.334493 9.380522 8.392554 2.446184 5.404389 26 C 11.332009 10.549301 9.482357 3.731145 4.842262 27 C 12.651898 11.771646 10.750398 4.874951 3.516312 28 C 13.065178 11.958827 11.054002 5.079760 2.596639 29 C 12.216102 10.946135 10.139628 4.228818 3.520029 30 C 10.846051 9.624328 8.787646 2.840786 4.844834 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019283 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044957 34 H 4.345252 4.249972 3.708041 5.831787 13.223415 35 H 6.819045 5.675824 6.109616 7.846293 14.431938 36 H 6.330984 4.816759 4.216973 2.561370 9.748715 37 H 9.221606 8.922143 7.689548 3.348689 7.728851 38 H 11.177162 10.608840 9.457289 4.089596 5.640516 39 H 13.447087 12.675259 11.606774 5.838269 3.496379 40 H 12.713987 11.289637 10.589200 4.865104 3.502314 41 H 10.255465 8.880320 8.148354 2.475503 5.662667 42 H 4.216750 2.501455 2.055018 4.795846 12.015129 43 H 3.994594 3.239330 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371080 3.302751 1.558043 0.000000 15 C 4.253924 3.828367 2.578791 1.575947 0.000000 16 C 4.418017 4.026426 3.610157 2.582516 1.401459 17 C 4.932895 5.035721 4.759310 3.858675 2.409051 18 C 5.341165 5.800975 5.148470 4.392151 2.816230 19 C 5.156357 5.618342 4.455079 3.860367 2.410279 20 C 4.620653 4.715807 3.184040 2.596336 1.398661 21 C 5.727082 4.678772 2.507282 1.483390 2.455276 22 C 6.879554 5.545881 3.576965 2.583063 3.655376 23 C 8.876993 7.209597 5.656110 4.771184 5.907401 24 C 9.076754 7.634822 5.698003 4.821301 5.816439 25 C 10.440074 9.061152 7.016733 6.190188 7.090647 26 C 11.550527 10.032888 8.143129 7.334170 8.308109 27 C 12.817056 11.356725 9.378812 8.593872 9.504053 28 C 13.086504 11.800912 9.638316 8.875976 9.655151 29 C 12.122826 10.992625 8.711873 7.961548 8.634234 30 C 10.779098 9.621241 7.369368 6.586030 7.302405 31 C 14.461244 13.210604 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330617 5.011700 33 H 3.155424 1.079771 2.868206 3.406364 4.211958 34 H 4.544325 3.783500 3.837949 2.805651 2.179403 35 H 6.139042 6.764575 6.222510 5.475206 3.899590 36 H 6.015583 5.294540 2.917469 2.195692 2.687513 37 H 9.700998 7.926668 6.569233 5.719340 6.871111 38 H 11.522321 9.867787 8.189730 7.385169 8.449951 39 H 13.682582 12.140144 10.260357 9.483564 10.437563 40 H 12.512365 11.531973 9.160556 8.449957 8.999849 41 H 10.077634 9.080784 6.732686 5.969646 6.562221 42 H 3.751779 3.345896 1.087489 2.180684 2.838425 43 H 4.116720 2.785929 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773684 2.376343 1.378925 0.000000 20 C 2.403476 2.743822 2.397173 1.366955 0.000000 21 C 3.578600 4.719218 5.025826 4.290674 3.017686 22 C 4.542374 5.719955 6.143861 5.516284 4.321197 23 C 6.512960 7.711424 8.311481 7.842809 6.713993 24 C 6.612312 7.705749 8.076702 7.444530 6.350606 25 C 7.919046 8.924044 9.173564 8.481152 7.461419 26 C 9.048760 10.088838 10.430419 9.805613 8.779364 27 C 10.275373 11.253252 11.503382 10.835445 9.863225 28 C 10.512876 11.390703 11.470439 10.711322 9.816816 29 C 9.563067 10.378000 10.344466 9.516552 8.661261 30 C 8.235248 9.107321 9.142936 8.332711 7.410634 31 C 11.874684 12.704812 12.722648 11.944651 11.101137 32 H 5.080565 5.342135 5.606365 5.494550 5.187970 33 H 4.342723 5.493389 6.405775 6.273223 5.288775 34 H 1.082532 2.131238 3.404130 3.854693 3.402284 35 H 3.407843 2.150643 1.088297 2.176429 3.397602 36 H 3.967066 4.889671 4.887313 3.922914 2.705106 37 H 7.373768 8.577658 9.255146 8.855640 7.743028 38 H 9.095142 10.202250 10.681348 10.143367 9.077821 39 H 11.158359 12.159882 12.469892 11.843476 10.861285 40 H 9.973803 10.692049 10.518501 9.628847 8.861468 41 H 7.565636 8.370743 8.294118 7.412816 6.527025 42 H 4.068834 5.030595 5.122521 4.188186 2.935942 43 H 4.478334 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386363 0.000000 23 C 3.819460 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770208 2.428847 30 C 5.122526 4.178521 3.803252 2.488641 1.405682 31 C 8.826922 7.775722 6.642779 5.716901 4.240822 32 H 6.660575 7.865570 9.920408 10.076458 11.420405 33 H 4.680937 5.300454 6.650922 7.248798 8.696735 34 H 3.901321 4.644151 6.322358 6.649234 8.022108 35 H 6.056276 7.133891 9.250818 8.982450 10.017719 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865923 3.510224 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637628 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906555 6.133692 5.936090 7.128255 43 H 2.765434 3.474370 5.223343 5.385116 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420569 2.795541 2.418145 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561555 13.811918 14.033679 13.027216 11.697756 33 H 9.555828 10.908410 11.468517 10.769632 9.398366 34 H 9.038794 10.321396 10.698954 9.861144 8.512333 35 H 11.270754 12.297708 12.211107 11.068531 9.921841 36 H 6.274912 7.346564 7.334563 6.233376 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084199 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339634 9.488943 9.597128 8.568703 7.281113 43 H 7.718083 8.967560 9.323441 8.503253 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088312 5.278532 3.877417 0.000000 35 H 13.419810 6.261013 7.391832 4.274613 0.000000 36 H 8.653609 6.856084 5.465403 4.526666 5.863206 37 H 6.619139 10.759330 7.263580 7.076424 10.179771 38 H 4.588183 12.562367 9.287614 8.956650 11.550653 39 H 2.678195 14.696068 11.626604 11.137086 13.265703 40 H 2.681361 13.367259 11.395961 10.372140 11.184369 41 H 4.606064 10.951528 8.968761 7.955426 9.059478 42 H 10.921239 4.594087 3.848873 4.532203 6.157658 43 H 10.699450 5.142674 2.790214 4.529265 7.271635 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673791 2.454577 0.000000 40 H 6.552197 6.340683 4.963385 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700739 7.109263 8.516225 10.423508 8.900916 43 H 3.316841 6.057353 7.686056 9.792386 9.029881 41 42 43 41 H 0.000000 42 H 6.538401 0.000000 43 H 6.660015 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697592488 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000042 -0.000024 0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000141 -0.000000009 -0.000000063 2 9 -0.000000582 0.000000180 0.000000204 3 9 -0.000000226 0.000000190 0.000000175 4 8 -0.000000361 0.000000105 -0.000000101 5 1 0.000000091 0.000000137 -0.000000082 6 7 -0.000000472 0.000000423 -0.000000336 7 7 -0.000000437 0.000000378 -0.000000228 8 7 -0.000000342 0.000000253 -0.000000224 9 7 0.000000158 -0.000000258 0.000000160 10 7 0.000000853 -0.000000570 0.000000343 11 6 -0.000000522 0.000000345 -0.000000391 12 6 -0.000000392 0.000000241 -0.000000439 13 6 -0.000000161 0.000000180 -0.000000243 14 6 -0.000000168 -0.000000044 0.000000070 15 6 -0.000000262 0.000000288 0.000000029 16 6 -0.000000356 0.000000133 0.000000104 17 6 -0.000000553 0.000000063 0.000000134 18 6 -0.000000696 0.000000046 0.000000125 19 6 -0.000000322 0.000000721 0.000000370 20 6 -0.000000320 -0.000000109 0.000000137 21 6 -0.000000085 0.000000048 0.000000132 22 6 0.000000105 -0.000000066 -0.000000138 23 6 0.000000294 -0.000000089 -0.000000048 24 6 0.000000351 -0.000000093 -0.000000194 25 6 0.000000419 -0.000000308 0.000000107 26 6 0.000000583 -0.000000332 -0.000000004 27 6 0.000000679 -0.000000459 0.000000126 28 6 0.000000648 -0.000000400 0.000000226 29 6 0.000000515 -0.000000343 0.000000197 30 6 0.000000405 -0.000000305 0.000000172 31 6 0.000000783 -0.000000552 0.000000183 32 1 -0.000000656 0.000000487 -0.000000305 33 1 -0.000000260 0.000000321 -0.000000419 34 1 -0.000000343 0.000000193 0.000000040 35 1 -0.000000644 0.000000262 0.000000336 36 1 -0.000000058 -0.000000021 -0.000000003 37 1 0.000000421 -0.000000098 -0.000000177 38 1 0.000000572 -0.000000248 -0.000000013 39 1 0.000000782 -0.000000429 0.000000052 40 1 0.000000506 -0.000000415 0.000000301 41 1 0.000000298 -0.000000259 0.000000223 42 1 -0.000000248 0.000000181 -0.000000218 43 1 -0.000000140 0.000000233 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 RMS 0.000000337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000056 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 26 DE= -4.64D-11 DEPred=-1.92D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00354 0.00488 0.00608 0.00944 Eigenvalues --- 0.01223 0.01469 0.01476 0.01623 0.01734 Eigenvalues --- 0.01757 0.01786 0.01948 0.01971 0.02012 Eigenvalues --- 0.02018 0.02050 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02139 0.02159 0.02166 0.02216 Eigenvalues --- 0.02249 0.02264 0.02308 0.02420 0.02447 Eigenvalues --- 0.02498 0.03661 0.04584 0.04805 0.05528 Eigenvalues --- 0.05819 0.06307 0.06426 0.07212 0.07591 Eigenvalues --- 0.07890 0.08003 0.09496 0.12845 0.13241 Eigenvalues --- 0.15368 0.15618 0.15779 0.15980 0.15992 Eigenvalues --- 0.16001 0.16003 0.16011 0.16020 0.16136 Eigenvalues --- 0.16381 0.17003 0.19206 0.19836 0.22025 Eigenvalues --- 0.22733 0.22859 0.23060 0.23643 0.23860 Eigenvalues --- 0.24023 0.24203 0.24427 0.24860 0.24994 Eigenvalues --- 0.25078 0.25168 0.25266 0.25663 0.25789 Eigenvalues --- 0.26249 0.27663 0.31299 0.32846 0.33682 Eigenvalues --- 0.34382 0.34630 0.35008 0.35094 0.35308 Eigenvalues --- 0.35378 0.35399 0.35490 0.35572 0.35721 Eigenvalues --- 0.35921 0.35973 0.36591 0.36971 0.38665 Eigenvalues --- 0.39100 0.39834 0.40603 0.41312 0.41923 Eigenvalues --- 0.42860 0.43505 0.44133 0.44549 0.44958 Eigenvalues --- 0.45500 0.45828 0.46010 0.46145 0.48465 Eigenvalues --- 0.48596 0.49534 0.50514 0.50643 0.51033 Eigenvalues --- 0.52184 0.53059 0.54229 0.54917 0.58298 Eigenvalues --- 0.59593 0.64898 1.25911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.77982630D-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=F Rises=F RFO-DIIS coefs: 0.90645 0.09355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000306 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 -0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 -0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 -0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 -0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 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1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 -0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 -0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 -0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 -0.00000 0.00000 0.00000 1.83184 A22 1.94659 0.00000 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0.00000 0.00728 D76 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00000 0.00000 -3.12659 D78 0.00510 0.00000 0.00000 -0.00000 0.00000 0.00510 D79 -3.08452 0.00000 0.00000 0.00000 0.00000 -3.08452 D80 0.05685 0.00000 0.00000 -0.00000 0.00000 0.05686 D81 0.06747 0.00000 0.00000 -0.00000 0.00000 0.06747 D82 -3.07434 0.00000 0.00000 -0.00000 0.00000 -3.07434 D83 -3.13927 -0.00000 0.00000 -0.00000 0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 0.00000 0.00000 -0.00000 0.00000 -3.13380 D87 3.13949 0.00000 -0.00000 0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 -0.00000 0.00000 -3.14069 D93 3.13550 0.00000 -0.00000 0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 -0.00000 0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 -0.00000 0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D97 3.13884 0.00000 -0.00000 0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 -0.00000 0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D103 0.00050 0.00000 0.00000 -0.00000 0.00000 0.00050 D104 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.473510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176968 5.324020 7.730574 2 9 0 -0.344249 7.440166 1.384529 3 9 0 2.915357 10.184019 4.809391 4 8 0 2.686178 5.923226 5.016098 5 1 0 1.735401 5.738941 4.989465 6 7 0 5.236107 6.059175 1.637516 7 7 0 4.965881 8.136656 2.516513 8 7 0 4.761265 7.181191 3.467747 9 7 0 1.865141 7.709364 8.759097 10 7 0 -0.067842 9.174040 15.990754 11 6 0 5.245778 7.410725 1.445529 12 6 0 4.924332 5.954570 2.918377 13 6 0 4.394758 7.545815 4.820639 14 6 0 2.881726 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089121 16 6 0 1.182032 7.417230 3.178968 17 6 0 0.432392 8.130345 2.249841 18 6 0 0.407839 9.530795 2.237800 19 6 0 1.238049 10.189718 3.119847 20 6 0 2.024341 9.510131 4.007808 21 6 0 2.527474 7.837072 6.468329 22 6 0 2.183976 7.111990 7.598933 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077586 6.425056 12.172563 27 6 0 0.734546 6.900028 13.431556 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762307 9.173456 12.570015 30 6 0 1.104868 8.688510 11.315134 31 6 0 0.219767 8.774270 14.936546 32 1 0 5.470906 7.871219 0.493523 33 1 0 4.804871 5.041982 3.483016 34 1 0 1.166299 6.335720 3.134644 35 1 0 -0.299549 10.040792 1.586726 36 1 0 2.528198 8.913196 6.597672 37 1 0 1.592148 4.604222 9.982734 38 1 0 1.201892 5.356307 12.037514 39 1 0 0.591770 6.210781 14.256201 40 1 0 0.638809 10.238798 12.729906 41 1 0 1.251162 9.371923 10.487404 42 1 0 4.648197 8.594783 4.955051 43 1 0 4.966102 6.936341 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148909 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496074 4.602547 0.968838 0.000000 6 N 6.857415 5.754261 5.697456 4.235025 4.857268 7 N 6.547930 5.473935 3.695083 4.042802 4.722343 8 N 5.319715 5.520249 3.771519 2.878516 3.681245 9 N 2.616288 7.703125 4.777766 4.227816 4.255529 10 N 9.385755 14.711375 11.616472 11.772659 11.665332 11 C 7.298885 5.590437 4.943439 4.638230 5.260902 12 C 5.576992 5.684860 5.049768 3.067695 3.808566 13 C 4.280500 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107695 2.355859 3.649358 2.805272 2.529974 17 C 6.399800 1.352140 4.115092 4.195606 3.862925 18 C 7.141243 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717027 4.213528 2.887283 2.982584 23 C 1.704732 8.485621 6.655283 4.478257 4.390331 24 C 2.575649 8.616454 6.110572 4.933668 4.883936 25 C 4.012791 9.845783 7.107446 6.396316 6.323454 26 C 4.706611 10.928575 8.468973 7.352169 7.245714 27 C 6.088151 12.107288 9.480625 8.693845 8.580137 28 C 6.798244 12.317186 9.330748 9.185170 9.089407 29 C 6.343470 11.372945 8.116905 8.445527 8.378994 30 C 5.031726 10.113122 6.916582 7.058696 7.007969 31 C 8.225624 13.629201 10.574160 10.612582 10.509747 32 H 8.349441 5.898790 5.523277 5.657126 6.222066 33 H 5.002716 6.055442 5.636495 2.759673 3.489525 34 H 4.813269 2.562121 4.546799 2.453579 2.029873 35 H 8.131909 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386186 3.645648 37 H 2.435641 9.258583 7.723243 5.253964 5.122582 38 H 4.416055 10.964448 8.859375 7.198943 7.078562 39 H 6.773700 12.964084 10.508468 9.478857 9.348953 40 H 7.177345 11.726735 8.241373 9.072965 9.020291 41 H 4.984250 9.441364 5.972342 6.624799 6.607600 42 H 4.950595 6.245501 2.355763 3.315187 4.079387 43 H 3.904139 6.752721 3.907099 2.546309 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050059 6.983339 6.055154 0.000000 10 N 15.615688 14.421155 13.568988 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062641 15.585488 12 C 1.322403 2.219171 1.353883 6.822900 14.358755 13 C 3.612511 2.446278 1.448307 4.683712 12.138261 14 C 4.391638 3.432741 2.507556 3.796570 11.413096 15 C 4.558869 3.367581 2.991169 4.689113 12.124312 16 C 4.544877 3.908188 3.598613 5.629372 12.991938 17 C 5.266912 4.541329 4.596013 6.678354 13.789570 18 C 5.977011 4.774626 5.097620 6.925942 13.765802 19 C 5.936595 4.298349 4.646001 6.192458 12.976795 20 C 5.276630 3.572542 3.634059 5.083587 12.168861 21 C 5.816731 4.653217 3.797827 2.388015 9.959907 22 C 6.779558 5.883870 4.869692 1.343314 8.930028 23 C 8.505340 8.025890 6.844110 2.312913 7.792433 24 C 8.911346 8.073187 7.028851 1.348192 6.880465 25 C 10.334492 9.380522 8.392553 2.446184 5.404388 26 C 11.332007 10.549299 9.482355 3.731144 4.842262 27 C 12.651896 11.771645 10.750396 4.874950 3.516312 28 C 13.065177 11.958827 11.054001 5.079760 2.596639 29 C 12.216102 10.946136 10.139628 4.228818 3.520029 30 C 10.846051 9.624329 8.787646 2.840786 4.844834 31 C 14.470645 13.311249 12.437702 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019283 16.508763 33 H 2.150934 3.246083 2.139708 6.602573 14.044955 34 H 4.345251 4.249973 3.708040 5.831788 13.223416 35 H 6.819043 5.675825 6.109615 7.846295 14.431943 36 H 6.330984 4.816760 4.216973 2.561370 9.748716 37 H 9.221604 8.922142 7.689546 3.348689 7.728849 38 H 11.177158 10.608837 9.457285 4.089595 5.640516 39 H 13.447084 12.675256 11.606771 5.838268 3.496379 40 H 12.713988 11.289639 10.589201 4.865105 3.502314 41 H 10.255467 8.880322 8.148356 2.475503 5.662667 42 H 4.216750 2.501454 2.055018 4.795846 12.015129 43 H 3.994595 3.239329 2.082120 4.546570 11.826863 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371080 3.302750 1.558043 0.000000 15 C 4.253925 3.828366 2.578791 1.575947 0.000000 16 C 4.418018 4.026424 3.610156 2.582516 1.401459 17 C 4.932895 5.035719 4.759309 3.858675 2.409051 18 C 5.341165 5.800973 5.148469 4.392151 2.816230 19 C 5.156359 5.618341 4.455079 3.860368 2.410280 20 C 4.620654 4.715806 3.184040 2.596336 1.398661 21 C 5.727082 4.678771 2.507281 1.483390 2.455276 22 C 6.879554 5.545879 3.576964 2.583063 3.655376 23 C 8.876992 7.209595 5.656109 4.771183 5.907400 24 C 9.076753 7.634821 5.698002 4.821300 5.816439 25 C 10.440073 9.061150 7.016732 6.190188 7.090647 26 C 11.550525 10.032885 8.143127 7.334169 8.308110 27 C 12.817054 11.356722 9.378810 8.593871 9.504054 28 C 13.086503 11.800911 9.638315 8.875975 9.655152 29 C 12.122826 10.992625 8.711873 7.961548 8.634235 30 C 10.779099 9.621241 7.369368 6.586031 7.302406 31 C 14.461244 13.210602 11.012321 10.272373 11.010417 32 H 1.081227 3.138822 4.470785 5.330618 5.011701 33 H 3.155424 1.079771 2.868206 3.406362 4.211955 34 H 4.544325 3.783498 3.837949 2.805651 2.179403 35 H 6.139042 6.764572 6.222509 5.475206 3.899590 36 H 6.015583 5.294539 2.917469 2.195691 2.687514 37 H 9.700997 7.926666 6.569232 5.719338 6.871111 38 H 11.522317 9.867783 8.189726 7.385167 8.449951 39 H 13.682580 12.140140 10.260354 9.483562 10.437564 40 H 12.512366 11.531974 9.160557 8.449957 8.999850 41 H 10.077636 9.080785 6.732688 5.969647 6.562221 42 H 3.751778 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785930 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542374 5.719955 6.143862 5.516285 4.321197 23 C 6.512960 7.711424 8.311481 7.842810 6.713993 24 C 6.612313 7.705750 8.076703 7.444531 6.350606 25 C 7.919047 8.924045 9.173566 8.481153 7.461419 26 C 9.048761 10.088840 10.430422 9.805615 8.779365 27 C 10.275374 11.253255 11.503385 10.835447 9.863226 28 C 10.512878 11.390705 11.470442 10.711324 9.816817 29 C 9.563068 10.378002 10.344468 9.516553 8.661262 30 C 8.235249 9.107322 9.142937 8.332712 7.410634 31 C 11.874685 12.704815 12.722651 11.944653 11.101138 32 H 5.080567 5.342137 5.606367 5.494552 5.187972 33 H 4.342719 5.493385 6.405771 6.273221 5.288773 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887314 3.922915 2.705106 37 H 7.373767 8.577658 9.255146 8.855640 7.743027 38 H 9.095144 10.202253 10.681352 10.143369 9.077822 39 H 11.158362 12.159886 12.469896 11.843479 10.861286 40 H 9.973804 10.692050 10.518503 9.628848 8.861469 41 H 7.565636 8.370743 8.294119 7.412816 6.527026 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239712 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052623 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660575 7.865570 9.920407 10.076457 11.420404 33 H 4.680935 5.300452 6.650920 7.248796 8.696733 34 H 3.901322 4.644151 6.322358 6.649235 8.022109 35 H 6.056277 7.133892 9.250819 8.982452 10.017722 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906555 6.133692 5.936090 7.128254 43 H 2.765434 3.474369 5.223342 5.385115 6.698584 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561554 13.811916 14.033678 13.027217 11.697757 33 H 9.555824 10.908406 11.468515 10.769631 9.398365 34 H 9.038796 10.321398 10.698956 9.861145 8.512333 35 H 11.270758 12.297713 12.211111 11.068534 9.921843 36 H 6.274912 7.346564 7.334563 6.233377 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339632 9.488941 9.597127 8.568704 7.281114 43 H 7.718080 8.967557 9.323439 8.503252 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088314 5.278534 3.877412 0.000000 35 H 13.419815 6.261014 7.391828 4.274613 0.000000 36 H 8.653610 6.856084 5.465402 4.526667 5.863208 37 H 6.619137 10.759329 7.263577 7.076423 10.179772 38 H 4.588183 12.562364 9.287609 8.956652 11.550657 39 H 2.678195 14.696065 11.626600 11.137088 13.265709 40 H 2.681361 13.367261 11.395961 10.372141 11.184372 41 H 4.606064 10.951530 8.968761 7.955426 9.059478 42 H 10.921238 4.594086 3.848873 4.532202 6.157657 43 H 10.699447 5.142674 2.790216 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633432 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109263 8.516222 10.423506 8.900918 43 H 3.316840 6.057352 7.686051 9.792382 9.029882 41 42 43 41 H 0.000000 42 H 6.538404 0.000000 43 H 6.660017 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1698200122 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000004 0.000002 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2912 543. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.12D-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 0.000000149 -0.000000065 -0.000000108 2 9 -0.000000511 0.000000267 0.000000288 3 9 -0.000000239 0.000000182 0.000000120 4 8 -0.000000215 0.000000118 -0.000000128 5 1 -0.000000063 0.000000102 -0.000000067 6 7 -0.000000463 0.000000429 -0.000000345 7 7 -0.000000441 0.000000331 -0.000000266 8 7 -0.000000347 0.000000280 -0.000000164 9 7 0.000000171 -0.000000109 0.000000068 10 7 0.000000854 -0.000000563 0.000000355 11 6 -0.000000534 0.000000382 -0.000000372 12 6 -0.000000372 0.000000273 -0.000000481 13 6 -0.000000228 0.000000166 -0.000000283 14 6 -0.000000103 0.000000124 -0.000000025 15 6 -0.000000330 0.000000198 -0.000000017 16 6 -0.000000354 0.000000223 0.000000105 17 6 -0.000000524 0.000000181 0.000000134 18 6 -0.000000547 0.000000178 0.000000295 19 6 -0.000000474 0.000000214 0.000000203 20 6 -0.000000405 0.000000052 0.000000100 21 6 -0.000000041 0.000000024 -0.000000081 22 6 0.000000086 -0.000000049 -0.000000066 23 6 0.000000303 -0.000000145 -0.000000036 24 6 0.000000317 -0.000000219 -0.000000014 25 6 0.000000417 -0.000000291 0.000000105 26 6 0.000000561 -0.000000337 0.000000030 27 6 0.000000660 -0.000000389 0.000000138 28 6 0.000000636 -0.000000397 0.000000274 29 6 0.000000514 -0.000000369 0.000000263 30 6 0.000000415 -0.000000284 0.000000172 31 6 0.000000791 -0.000000572 0.000000131 32 1 -0.000000655 0.000000473 -0.000000304 33 1 -0.000000267 0.000000286 -0.000000393 34 1 -0.000000340 0.000000199 0.000000040 35 1 -0.000000583 0.000000212 0.000000408 36 1 -0.000000069 0.000000047 0.000000022 37 1 0.000000402 -0.000000171 -0.000000128 38 1 0.000000575 -0.000000301 -0.000000023 39 1 0.000000776 -0.000000447 0.000000063 40 1 0.000000508 -0.000000388 0.000000300 41 1 0.000000310 -0.000000227 0.000000180 42 1 -0.000000236 0.000000188 -0.000000205 43 1 -0.000000104 0.000000193 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000854 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000022 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 27 DE= 2.50D-11 DEPred=-1.47D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00356 0.00491 0.00605 0.00938 Eigenvalues --- 0.01226 0.01464 0.01477 0.01623 0.01734 Eigenvalues --- 0.01758 0.01779 0.01946 0.01997 0.02016 Eigenvalues --- 0.02018 0.02045 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02134 0.02159 0.02167 0.02199 Eigenvalues --- 0.02248 0.02259 0.02305 0.02420 0.02446 Eigenvalues --- 0.02504 0.03663 0.04589 0.04797 0.05517 Eigenvalues --- 0.05629 0.06369 0.06465 0.07195 0.07601 Eigenvalues --- 0.07906 0.08002 0.09499 0.12870 0.13165 Eigenvalues --- 0.15310 0.15616 0.15803 0.15981 0.15992 Eigenvalues --- 0.16001 0.16004 0.16010 0.16020 0.16138 Eigenvalues --- 0.16381 0.17049 0.19160 0.19666 0.22030 Eigenvalues --- 0.22744 0.22901 0.23083 0.23642 0.23853 Eigenvalues --- 0.24011 0.24199 0.24404 0.24853 0.24970 Eigenvalues --- 0.25068 0.25158 0.25271 0.25647 0.25792 Eigenvalues --- 0.26320 0.27690 0.31330 0.32861 0.33687 Eigenvalues --- 0.34373 0.34650 0.35008 0.35100 0.35311 Eigenvalues --- 0.35379 0.35399 0.35493 0.35568 0.35717 Eigenvalues --- 0.35925 0.35975 0.36550 0.36956 0.38730 Eigenvalues --- 0.39147 0.39927 0.40647 0.41332 0.41925 Eigenvalues --- 0.42837 0.43227 0.44152 0.44390 0.44918 Eigenvalues --- 0.45325 0.45823 0.46014 0.46127 0.48504 Eigenvalues --- 0.48618 0.49540 0.50594 0.50642 0.51020 Eigenvalues --- 0.52188 0.53084 0.54166 0.54901 0.57786 Eigenvalues --- 0.58886 0.64975 1.25858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.34409488D-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= 6.62484811D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002966 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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0.00000 -0.00005 -0.00005 0.06742 D82 -3.07434 -0.00000 0.00000 -0.00005 -0.00005 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.424323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324020 7.730577 2 9 0 -0.344252 7.440142 1.384534 3 9 0 2.915341 10.184019 4.809388 4 8 0 2.686190 5.923225 5.016101 5 1 0 1.735415 5.738934 4.989467 6 7 0 5.236111 6.059190 1.637513 7 7 0 4.965877 8.136669 2.516510 8 7 0 4.761267 7.181204 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067843 9.174045 15.990753 11 6 0 5.245776 7.410740 1.445526 12 6 0 4.924338 5.954583 2.918374 13 6 0 4.394760 7.545825 4.820637 14 6 0 2.881729 7.326968 5.121204 15 6 0 1.988126 8.114299 4.089122 16 6 0 1.182033 7.417217 3.178970 17 6 0 0.432386 8.130327 2.249844 18 6 0 0.407823 9.530776 2.237802 19 6 0 1.238030 10.189706 3.119848 20 6 0 2.024328 9.510125 4.007808 21 6 0 2.527477 7.837072 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077533 6.425053 12.172552 27 6 0 0.734493 6.900026 13.431544 28 6 0 0.573810 8.280421 13.638679 29 6 0 0.762359 9.173461 12.570026 30 6 0 1.104919 8.688514 11.315146 31 6 0 0.219767 8.774274 14.936544 32 1 0 5.470901 7.871235 0.493520 33 1 0 4.804882 5.041995 3.483013 34 1 0 1.166307 6.335707 3.134648 35 1 0 -0.299569 10.040768 1.586729 36 1 0 2.528195 8.913196 6.597672 37 1 0 1.592163 4.604221 9.982737 38 1 0 1.201794 5.356300 12.037493 39 1 0 0.591675 6.210776 14.256180 40 1 0 0.638901 10.238806 12.729925 41 1 0 1.251253 9.371929 10.487424 42 1 0 4.648192 8.594795 4.955047 43 1 0 4.966109 6.936355 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857419 5.754257 5.697454 4.235026 4.857267 7 N 6.547934 5.473937 3.695082 4.042804 4.722344 8 N 5.319719 5.520248 3.771518 2.878517 3.681245 9 N 2.616287 7.703123 4.777766 4.227816 4.255530 10 N 9.385756 14.711371 11.616468 11.772659 11.665333 11 C 7.298889 5.590438 4.943438 4.638231 5.260903 12 C 5.576996 5.684856 5.049766 3.067694 3.808565 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399797 1.352140 4.115092 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883936 25 C 4.012792 9.845778 7.107445 6.396317 6.323455 26 C 4.706612 10.928550 8.468975 7.352169 7.245707 27 C 6.088152 12.107265 9.480626 8.693845 8.580131 28 C 6.798244 12.317182 9.330746 9.185171 9.089408 29 C 6.343471 11.372960 8.116899 8.445528 8.379003 30 C 5.031726 10.113139 6.916577 7.058697 7.007978 31 C 8.225624 13.629197 10.574156 10.612583 10.509748 32 H 8.349444 5.898793 5.523276 5.657128 6.222067 33 H 5.002720 6.055436 5.636493 2.759671 3.489521 34 H 4.813267 2.562120 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227742 3.386186 3.645649 37 H 2.435641 9.258577 7.723243 5.253964 5.122581 38 H 4.416057 10.964406 8.859380 7.198943 7.078547 39 H 6.773701 12.964049 10.508470 9.478857 9.348943 40 H 7.177346 11.726765 8.241364 9.072966 9.020304 41 H 4.984250 9.441401 5.972334 6.624800 6.607616 42 H 4.950598 6.245501 2.355763 3.315187 4.079387 43 H 3.904145 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983340 6.055155 0.000000 10 N 15.615689 14.421154 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585487 12 C 1.322403 2.219171 1.353883 6.822902 14.358757 13 C 3.612511 2.446278 1.448307 4.683714 12.138261 14 C 4.391638 3.432742 2.507556 3.796570 11.413095 15 C 4.558867 3.367582 2.991168 4.689112 12.124310 16 C 4.544874 3.908190 3.598613 5.629371 12.991936 17 C 5.266909 4.541332 4.596012 6.678352 13.789566 18 C 5.977008 4.774628 5.097620 6.925939 13.765797 19 C 5.936592 4.298351 4.646000 6.192456 12.976789 20 C 5.276628 3.572543 3.634058 5.083586 12.168857 21 C 5.816731 4.653217 3.797827 2.388015 9.959905 22 C 6.779560 5.883872 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792435 24 C 8.911349 8.073189 7.028854 1.348192 6.880465 25 C 10.334495 9.380524 8.392556 2.446184 5.404389 26 C 11.332020 10.549312 9.482369 3.731145 4.842262 27 C 12.651907 11.771655 10.750407 4.874951 3.516312 28 C 13.065179 11.958827 11.054002 5.079759 2.596639 29 C 12.216095 10.946126 10.139619 4.228817 3.520029 30 C 10.846044 9.624319 8.787637 2.840785 4.844833 31 C 14.470647 13.311249 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019284 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044958 34 H 4.345248 4.249975 3.708039 5.831787 13.223415 35 H 6.819039 5.675827 6.109614 7.846292 14.431937 36 H 6.330983 4.816759 4.216972 2.561369 9.748713 37 H 9.221608 8.922145 7.689550 3.348689 7.728853 38 H 11.177180 10.608859 9.457310 4.089598 5.640516 39 H 13.447101 12.675273 11.606789 5.838269 3.496379 40 H 12.713974 11.289621 10.589184 4.865103 3.502314 41 H 10.255451 8.880302 8.148336 2.475500 5.662667 42 H 4.216750 2.501453 2.055017 4.795847 12.015128 43 H 3.994596 3.239328 2.082120 4.546573 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371081 3.302750 1.558043 0.000000 15 C 4.253925 3.828363 2.578791 1.575947 0.000000 16 C 4.418018 4.026420 3.610156 2.582516 1.401459 17 C 4.932896 5.035715 4.759309 3.858675 2.409051 18 C 5.341165 5.800969 5.148469 4.392151 2.816230 19 C 5.156358 5.618338 4.455079 3.860368 2.410280 20 C 4.620653 4.715804 3.184040 2.596336 1.398661 21 C 5.727082 4.678771 2.507281 1.483390 2.455277 22 C 6.879555 5.545881 3.576966 2.583063 3.655375 23 C 8.876996 7.209600 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440075 9.061153 7.016735 6.190188 7.090645 26 C 11.550537 10.032899 8.143142 7.334172 8.308102 27 C 12.817064 11.356734 9.378823 8.593873 9.504047 28 C 13.086504 11.800913 9.638316 8.875975 9.655150 29 C 12.122818 10.992618 8.711863 7.961546 8.634238 30 C 10.779091 9.621233 7.369357 6.586028 7.302410 31 C 14.461244 13.210604 11.012321 10.272372 11.010415 32 H 1.081227 3.138822 4.470785 5.330619 5.011702 33 H 3.155424 1.079771 2.868206 3.406361 4.211951 34 H 4.544326 3.783494 3.837949 2.805651 2.179403 35 H 6.139042 6.764569 6.222509 5.475206 3.899590 36 H 6.015582 5.294538 2.917468 2.195691 2.687514 37 H 9.701001 7.926670 6.569235 5.719339 6.871109 38 H 11.522339 9.867807 8.189753 7.385172 8.449940 39 H 13.682596 12.140159 10.260373 9.483565 10.437554 40 H 12.512351 11.531959 9.160538 8.449953 8.999857 41 H 10.077619 9.080767 6.732664 5.969643 6.562232 42 H 3.751778 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785931 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711419 8.311477 7.842806 6.713991 24 C 6.612310 7.705746 8.076699 7.444528 6.350604 25 C 7.919044 8.924041 9.173561 8.481149 7.461417 26 C 9.048746 10.088820 10.430402 9.805601 8.779358 27 C 10.275361 11.253236 11.503366 10.835434 9.863219 28 C 10.512875 11.390701 11.470437 10.711319 9.816814 29 C 9.563077 10.378013 10.344478 9.516558 8.661263 30 C 8.235259 9.107336 9.142949 8.332719 7.410637 31 C 11.874683 12.704811 12.722646 11.944648 11.101135 32 H 5.080568 5.342138 5.606368 5.494552 5.187972 33 H 4.342714 5.493380 6.405766 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889673 4.887315 3.922915 2.705107 37 H 7.373764 8.577653 9.255141 8.855637 7.743025 38 H 9.095119 10.202220 10.681320 10.143349 9.077812 39 H 11.158341 12.159857 12.469868 11.843460 10.861276 40 H 9.973820 10.692073 10.518524 9.628860 8.861473 41 H 7.565658 8.370773 8.294147 7.412834 6.527034 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660576 7.865571 9.920411 10.076460 11.420406 33 H 4.680935 5.300453 6.650925 7.248800 8.696737 34 H 3.901322 4.644151 6.322355 6.649233 8.022107 35 H 6.056277 7.133890 9.250813 8.982447 10.017716 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071017 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076352 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561565 13.811925 14.033678 13.027209 11.697749 33 H 9.555839 10.908420 11.468519 10.769625 9.398358 34 H 9.038781 10.321385 10.698954 9.861155 8.512345 35 H 11.270734 12.297690 12.211105 11.068546 9.921858 36 H 6.274915 7.346565 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568690 7.281099 43 H 7.718103 8.967577 9.323442 8.503239 7.176474 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088313 5.278535 3.877406 0.000000 35 H 13.419809 6.261015 7.391823 4.274613 0.000000 36 H 8.653608 6.856083 5.465401 4.526668 5.863209 37 H 6.619140 10.759333 7.263582 7.076420 10.179766 38 H 4.588183 12.562384 9.287635 8.956626 11.550619 39 H 2.678195 14.696080 11.626620 11.137068 13.265675 40 H 2.681361 13.367245 11.395948 10.372159 11.184398 41 H 4.606064 10.951513 8.968745 7.955450 9.059512 42 H 10.921238 4.594085 3.848874 4.532202 6.157657 43 H 10.699450 5.142674 2.790218 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516252 10.423528 8.900893 43 H 3.316839 6.057358 7.686091 9.792412 9.029856 41 42 43 41 H 0.000000 42 H 6.538373 0.000000 43 H 6.659984 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698455478 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000041 -0.000024 0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3415. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000171 -0.000000067 -0.000000151 2 9 -0.000000513 0.000000264 0.000000277 3 9 -0.000000210 0.000000195 0.000000148 4 8 -0.000000236 0.000000135 -0.000000146 5 1 -0.000000026 0.000000119 -0.000000059 6 7 -0.000000463 0.000000390 -0.000000330 7 7 -0.000000448 0.000000331 -0.000000261 8 7 -0.000000348 0.000000280 -0.000000209 9 7 0.000000191 -0.000000123 0.000000039 10 7 0.000000856 -0.000000572 0.000000337 11 6 -0.000000543 0.000000420 -0.000000346 12 6 -0.000000364 0.000000268 -0.000000459 13 6 -0.000000215 0.000000157 -0.000000269 14 6 -0.000000080 0.000000051 0.000000016 15 6 -0.000000330 0.000000249 0.000000018 16 6 -0.000000389 0.000000211 0.000000075 17 6 -0.000000530 0.000000125 0.000000136 18 6 -0.000000542 0.000000183 0.000000266 19 6 -0.000000416 0.000000234 0.000000265 20 6 -0.000000452 0.000000050 0.000000061 21 6 -0.000000069 0.000000005 -0.000000038 22 6 0.000000067 0.000000000 -0.000000054 23 6 0.000000302 -0.000000128 -0.000000035 24 6 0.000000291 -0.000000187 -0.000000040 25 6 0.000000432 -0.000000283 0.000000105 26 6 0.000000564 -0.000000340 0.000000016 27 6 0.000000680 -0.000000413 0.000000136 28 6 0.000000645 -0.000000410 0.000000243 29 6 0.000000504 -0.000000354 0.000000220 30 6 0.000000414 -0.000000282 0.000000162 31 6 0.000000769 -0.000000535 0.000000221 32 1 -0.000000651 0.000000475 -0.000000312 33 1 -0.000000271 0.000000292 -0.000000399 34 1 -0.000000336 0.000000200 0.000000047 35 1 -0.000000615 0.000000220 0.000000392 36 1 -0.000000055 0.000000030 0.000000021 37 1 0.000000403 -0.000000185 -0.000000117 38 1 0.000000590 -0.000000304 -0.000000026 39 1 0.000000782 -0.000000449 0.000000072 40 1 0.000000498 -0.000000390 0.000000301 41 1 0.000000297 -0.000000237 0.000000183 42 1 -0.000000230 0.000000182 -0.000000202 43 1 -0.000000123 0.000000194 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000020 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 28 DE= 7.73D-12 DEPred=-3.42D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00370 0.00486 0.00610 0.00926 Eigenvalues --- 0.01224 0.01464 0.01477 0.01624 0.01735 Eigenvalues --- 0.01757 0.01783 0.01942 0.01959 0.02013 Eigenvalues --- 0.02018 0.02046 0.02083 0.02088 0.02126 Eigenvalues --- 0.02131 0.02138 0.02159 0.02166 0.02206 Eigenvalues --- 0.02249 0.02261 0.02306 0.02420 0.02445 Eigenvalues --- 0.02502 0.03659 0.04589 0.04788 0.05508 Eigenvalues --- 0.05635 0.06291 0.06494 0.07146 0.07606 Eigenvalues --- 0.07934 0.08003 0.09484 0.12866 0.13194 Eigenvalues --- 0.15321 0.15630 0.15758 0.15980 0.15991 Eigenvalues --- 0.16001 0.16005 0.16008 0.16018 0.16143 Eigenvalues --- 0.16380 0.17073 0.19189 0.19728 0.22018 Eigenvalues --- 0.22720 0.22815 0.23041 0.23641 0.23842 Eigenvalues --- 0.24030 0.24195 0.24411 0.24839 0.24954 Eigenvalues --- 0.25056 0.25153 0.25279 0.25667 0.25793 Eigenvalues --- 0.26282 0.27716 0.31283 0.32827 0.33684 Eigenvalues --- 0.34362 0.34650 0.35008 0.35099 0.35308 Eigenvalues --- 0.35378 0.35399 0.35490 0.35568 0.35716 Eigenvalues --- 0.35925 0.35980 0.36517 0.36834 0.38684 Eigenvalues --- 0.39128 0.39952 0.40620 0.41351 0.41928 Eigenvalues --- 0.42812 0.43179 0.44148 0.44339 0.44903 Eigenvalues --- 0.45389 0.45825 0.46012 0.46126 0.48500 Eigenvalues --- 0.48624 0.49521 0.50574 0.50676 0.51024 Eigenvalues --- 0.52183 0.53098 0.54141 0.54874 0.57171 Eigenvalues --- 0.58772 0.64808 1.25825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.99427917D-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= 6.70430581D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002703 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00004 0.00004 0.06747 D82 -3.07439 0.00000 0.00000 0.00004 0.00004 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.971583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324020 7.730574 2 9 0 -0.344251 7.440164 1.384531 3 9 0 2.915356 10.184019 4.809391 4 8 0 2.686180 5.923226 5.016099 5 1 0 1.735404 5.738940 4.989465 6 7 0 5.236107 6.059177 1.637515 7 7 0 4.965882 8.136657 2.516512 8 7 0 4.761266 7.181193 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067843 9.174041 15.990754 11 6 0 5.245779 7.410727 1.445528 12 6 0 4.924331 5.954571 2.918375 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182032 7.417228 3.178969 17 6 0 0.432390 8.130343 2.249843 18 6 0 0.407836 9.530793 2.237801 19 6 0 1.238047 10.189717 3.119848 20 6 0 2.024339 9.510131 4.007809 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745898 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077581 6.425056 12.172562 27 6 0 0.734541 6.900029 13.431555 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762312 9.173457 12.570016 30 6 0 1.104872 8.688511 11.315135 31 6 0 0.219767 8.774271 14.936545 32 1 0 5.470908 7.871221 0.493523 33 1 0 4.804869 5.041983 3.483014 34 1 0 1.166300 6.335719 3.134646 35 1 0 -0.299552 10.040790 1.586728 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592147 4.604222 9.982734 38 1 0 1.201883 5.356306 12.037512 39 1 0 0.591761 6.210781 14.256199 40 1 0 0.638817 10.238799 12.729907 41 1 0 1.251170 9.371923 10.487405 42 1 0 4.648196 8.594785 4.955049 43 1 0 4.966104 6.936343 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754261 5.697456 4.235025 4.857267 7 N 6.547932 5.473938 3.695083 4.042803 4.722344 8 N 5.319717 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703124 4.777766 4.227816 4.255529 10 N 9.385756 14.711372 11.616471 11.772659 11.665332 11 C 7.298887 5.590440 4.943439 4.638231 5.260903 12 C 5.576994 5.684858 5.049767 3.067694 3.808565 13 C 4.280502 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552811 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862924 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852295 2.900119 2.407689 2.686368 22 C 1.792823 6.717026 4.213528 2.887283 2.982584 23 C 1.704732 8.485618 6.655283 4.478257 4.390331 24 C 2.575649 8.616451 6.110572 4.933668 4.883936 25 C 4.012792 9.845781 7.107446 6.396317 6.323454 26 C 4.706611 10.928571 8.468973 7.352169 7.245714 27 C 6.088151 12.107284 9.480625 8.693845 8.580136 28 C 6.798244 12.317183 9.330748 9.185171 9.089407 29 C 6.343470 11.372944 8.116904 8.445527 8.378995 30 C 5.031726 10.113121 6.916582 7.058696 7.007970 31 C 8.225624 13.629198 10.574159 10.612582 10.509747 32 H 8.349443 5.898795 5.523278 5.657128 6.222067 33 H 5.002717 6.055439 5.636494 2.759671 3.489522 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386185 3.645649 37 H 2.435641 9.258580 7.723244 5.253965 5.122582 38 H 4.416056 10.964443 8.859375 7.198943 7.078561 39 H 6.773700 12.964079 10.508468 9.478858 9.348953 40 H 7.177345 11.726736 8.241371 9.072965 9.020292 41 H 4.984250 9.441365 5.972341 6.624799 6.607602 42 H 4.950597 6.245500 2.355763 3.315187 4.079387 43 H 3.904142 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983340 6.055154 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585488 12 C 1.322403 2.219171 1.353883 6.822901 14.358756 13 C 3.612511 2.446277 1.448307 4.683713 12.138262 14 C 4.391638 3.432742 2.507556 3.796570 11.413096 15 C 4.558869 3.367583 2.991169 4.689113 12.124311 16 C 4.544877 3.908190 3.598614 5.629371 12.991936 17 C 5.266912 4.541332 4.596013 6.678353 13.789568 18 C 5.977011 4.774628 5.097620 6.925941 13.765800 19 C 5.936595 4.298351 4.646001 6.192458 12.976793 20 C 5.276630 3.572544 3.634059 5.083586 12.168860 21 C 5.816731 4.653218 3.797827 2.388015 9.959906 22 C 6.779559 5.883871 4.869693 1.343314 8.930028 23 C 8.505342 8.025892 6.844112 2.312913 7.792434 24 C 8.911347 8.073188 7.028852 1.348192 6.880465 25 C 10.334493 9.380523 8.392554 2.446184 5.404388 26 C 11.332009 10.549302 9.482357 3.731144 4.842262 27 C 12.651898 11.771647 10.750398 4.874951 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216103 10.946136 10.139628 4.228818 3.520029 30 C 10.846051 9.624329 8.787646 2.840786 4.844834 31 C 14.470646 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019284 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345251 4.249976 3.708040 5.831787 13.223415 35 H 6.819042 5.675827 6.109615 7.846294 14.431940 36 H 6.330983 4.816760 4.216972 2.561370 9.748716 37 H 9.221606 8.922144 7.689548 3.348689 7.728850 38 H 11.177162 10.608840 9.457288 4.089596 5.640516 39 H 13.447087 12.675259 11.606773 5.838268 3.496379 40 H 12.713987 11.289638 10.589200 4.865105 3.502314 41 H 10.255466 8.880321 8.148355 2.475503 5.662667 42 H 4.216750 2.501453 2.055017 4.795847 12.015130 43 H 3.994596 3.239328 2.082120 4.546571 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371081 3.302750 1.558043 0.000000 15 C 4.253927 3.828365 2.578791 1.575948 0.000000 16 C 4.418020 4.026422 3.610156 2.582516 1.401459 17 C 4.932898 5.035717 4.759309 3.858676 2.409051 18 C 5.341167 5.800971 5.148469 4.392152 2.816230 19 C 5.156360 5.618340 4.455079 3.860368 2.410280 20 C 4.620655 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879555 5.545880 3.576965 2.583063 3.655376 23 C 8.876994 7.209597 5.656111 4.771183 5.907399 24 C 9.076754 7.634822 5.698003 4.821300 5.816438 25 C 10.440074 9.061151 7.016733 6.190188 7.090646 26 C 11.550528 10.032887 8.143129 7.334170 8.308109 27 C 12.817056 11.356724 9.378812 8.593871 9.504053 28 C 13.086504 11.800912 9.638316 8.875975 9.655151 29 C 12.122827 10.992625 8.711873 7.961548 8.634234 30 C 10.779099 9.621241 7.369368 6.586030 7.302406 31 C 14.461244 13.210604 11.012321 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330620 5.011703 33 H 3.155424 1.079771 2.868206 3.406361 4.211953 34 H 4.544328 3.783496 3.837949 2.805651 2.179403 35 H 6.139044 6.764571 6.222509 5.475206 3.899590 36 H 6.015583 5.294538 2.917468 2.195691 2.687514 37 H 9.700999 7.926668 6.569234 5.719339 6.871110 38 H 11.522321 9.867786 8.189730 7.385168 8.449950 39 H 13.682582 12.140143 10.260357 9.483563 10.437563 40 H 12.512366 11.531973 9.160556 8.449957 8.999849 41 H 10.077636 9.080784 6.732686 5.969647 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785931 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516284 4.321197 23 C 6.512958 7.711422 8.311480 7.842809 6.713992 24 C 6.612311 7.705748 8.076701 7.444530 6.350606 25 C 7.919045 8.924044 9.173564 8.481152 7.461419 26 C 9.048759 10.088837 10.430419 9.805613 8.779364 27 C 10.275372 11.253251 11.503382 10.835445 9.863225 28 C 10.512876 11.390703 11.470440 10.711323 9.816816 29 C 9.563068 10.378001 10.344467 9.516553 8.661261 30 C 8.235248 9.107322 9.142937 8.332712 7.410634 31 C 11.874684 12.704813 12.722649 11.944652 11.101137 32 H 5.080570 5.342141 5.606370 5.494554 5.187974 33 H 4.342716 5.493382 6.405768 6.273219 5.288771 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255144 8.855639 7.743027 38 H 9.095141 10.202249 10.681348 10.143367 9.077821 39 H 11.158359 12.159882 12.469892 11.843476 10.861284 40 H 9.973804 10.692050 10.518503 9.628848 8.861468 41 H 7.565636 8.370744 8.294120 7.412817 6.527025 42 H 4.068832 5.030593 5.122519 4.188184 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660576 7.865571 9.920409 10.076459 11.420406 33 H 4.680934 5.300452 6.650921 7.248797 8.696734 34 H 3.901321 4.644150 6.322356 6.649233 8.022107 35 H 6.056277 7.133891 9.250816 8.982450 10.017719 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765433 3.474370 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811918 14.033679 13.027217 11.697757 33 H 9.555827 10.908409 11.468516 10.769631 9.398365 34 H 9.038793 10.321396 10.698954 9.861145 8.512333 35 H 11.270754 12.297709 12.211109 11.068533 9.921843 36 H 6.274912 7.346564 7.334563 6.233376 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323673 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339635 9.488944 9.597129 8.568704 7.281114 43 H 7.718083 8.967560 9.323441 8.503252 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088312 5.278537 3.877409 0.000000 35 H 13.419813 6.261017 7.391825 4.274613 0.000000 36 H 8.653609 6.856084 5.465401 4.526667 5.863208 37 H 6.619137 10.759331 7.263579 7.076422 10.179769 38 H 4.588183 12.562367 9.287613 8.956648 11.550653 39 H 2.678195 14.696068 11.626603 11.137085 13.265704 40 H 2.681361 13.367260 11.395960 10.372141 11.184372 41 H 4.606064 10.951529 8.968760 7.955427 9.059480 42 H 10.921239 4.594085 3.848874 4.532202 6.157656 43 H 10.699449 5.142673 2.790218 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552197 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109265 8.516226 10.423509 8.900917 43 H 3.316838 6.057355 7.686056 9.792386 9.029880 41 42 43 41 H 0.000000 42 H 6.538402 0.000000 43 H 6.660014 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697578221 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000037 0.000021 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2366. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2045 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2366. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2469 2246. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 0.000000146 -0.000000032 -0.000000112 2 9 -0.000000555 0.000000221 0.000000225 3 9 -0.000000320 0.000000117 0.000000055 4 8 -0.000000138 0.000000123 -0.000000147 5 1 -0.000000139 0.000000095 -0.000000065 6 7 -0.000000466 0.000000388 -0.000000399 7 7 -0.000000438 0.000000339 -0.000000254 8 7 -0.000000333 0.000000260 -0.000000285 9 7 0.000000177 -0.000000112 0.000000004 10 7 0.000000868 -0.000000581 0.000000307 11 6 -0.000000554 0.000000415 -0.000000311 12 6 -0.000000360 0.000000315 -0.000000383 13 6 -0.000000240 0.000000188 -0.000000222 14 6 -0.000000165 0.000000143 -0.000000057 15 6 -0.000000291 0.000000159 0.000000052 16 6 -0.000000330 0.000000187 0.000000119 17 6 -0.000000507 0.000000196 0.000000184 18 6 -0.000000524 0.000000224 0.000000293 19 6 -0.000000453 0.000000200 0.000000253 20 6 -0.000000314 0.000000153 0.000000137 21 6 -0.000000053 0.000000029 -0.000000053 22 6 0.000000082 -0.000000037 -0.000000016 23 6 0.000000321 -0.000000139 -0.000000105 24 6 0.000000316 -0.000000194 0.000000062 25 6 0.000000420 -0.000000254 0.000000068 26 6 0.000000567 -0.000000331 0.000000006 27 6 0.000000662 -0.000000420 0.000000109 28 6 0.000000659 -0.000000435 0.000000185 29 6 0.000000532 -0.000000346 0.000000222 30 6 0.000000419 -0.000000309 0.000000153 31 6 0.000000743 -0.000000498 0.000000310 32 1 -0.000000650 0.000000463 -0.000000317 33 1 -0.000000269 0.000000278 -0.000000400 34 1 -0.000000348 0.000000170 0.000000029 35 1 -0.000000618 0.000000225 0.000000379 36 1 -0.000000072 0.000000025 0.000000042 37 1 0.000000401 -0.000000198 -0.000000112 38 1 0.000000571 -0.000000323 -0.000000029 39 1 0.000000772 -0.000000467 0.000000088 40 1 0.000000504 -0.000000368 0.000000308 41 1 0.000000310 -0.000000226 0.000000191 42 1 -0.000000232 0.000000186 -0.000000202 43 1 -0.000000101 0.000000172 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 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 29 DE= -6.82D-12 DEPred=-2.97D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00373 0.00484 0.00591 0.00930 Eigenvalues --- 0.01227 0.01465 0.01477 0.01624 0.01735 Eigenvalues --- 0.01758 0.01779 0.01945 0.01972 0.02013 Eigenvalues --- 0.02018 0.02044 0.02083 0.02088 0.02126 Eigenvalues --- 0.02131 0.02134 0.02159 0.02167 0.02200 Eigenvalues --- 0.02249 0.02261 0.02305 0.02420 0.02445 Eigenvalues --- 0.02506 0.03654 0.04592 0.04794 0.05522 Eigenvalues --- 0.05658 0.06314 0.06488 0.07159 0.07620 Eigenvalues --- 0.07946 0.08003 0.09486 0.12851 0.13221 Eigenvalues --- 0.15388 0.15624 0.15759 0.15980 0.15991 Eigenvalues --- 0.16001 0.16004 0.16008 0.16019 0.16147 Eigenvalues --- 0.16366 0.17064 0.19182 0.19832 0.22021 Eigenvalues --- 0.22758 0.22805 0.23032 0.23638 0.23832 Eigenvalues --- 0.24032 0.24197 0.24424 0.24838 0.24940 Eigenvalues --- 0.25058 0.25152 0.25286 0.25659 0.25795 Eigenvalues --- 0.26291 0.27727 0.31251 0.32842 0.33692 Eigenvalues --- 0.34352 0.34661 0.35007 0.35100 0.35309 Eigenvalues --- 0.35378 0.35399 0.35491 0.35565 0.35708 Eigenvalues --- 0.35925 0.35980 0.36459 0.36835 0.38666 Eigenvalues --- 0.39152 0.40012 0.40593 0.41356 0.41928 Eigenvalues --- 0.42793 0.43165 0.44163 0.44351 0.44896 Eigenvalues --- 0.45391 0.45832 0.46013 0.46120 0.48487 Eigenvalues --- 0.48643 0.49532 0.50581 0.50664 0.50996 Eigenvalues --- 0.52184 0.53113 0.54131 0.54873 0.56765 Eigenvalues --- 0.58741 0.64786 1.25803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.79950128D-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= 6.48455530D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004301 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79836 0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78062 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 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0.12343 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87742 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 0.00000 0.00000 0.00000 0.00000 3.05657 D55 0.05696 -0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 0.00000 0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 -0.00000 -0.00000 0.06776 D62 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00007 -0.00007 -3.08459 D80 0.05685 -0.00000 0.00000 -0.00007 -0.00007 0.05679 D81 0.06747 -0.00000 0.00000 -0.00007 -0.00007 0.06740 D82 -3.07434 -0.00000 0.00000 -0.00007 -0.00007 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.840835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176986 5.324019 7.730579 2 9 0 -0.344250 7.440127 1.384533 3 9 0 2.915331 10.184019 4.809387 4 8 0 2.686195 5.923224 5.016103 5 1 0 1.735420 5.738930 4.989469 6 7 0 5.236113 6.059200 1.637511 7 7 0 4.965878 8.136678 2.516512 8 7 0 4.761267 7.181210 3.467745 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067840 9.174048 15.990753 11 6 0 5.245778 7.410751 1.445526 12 6 0 4.924339 5.954591 2.918371 13 6 0 4.394759 7.545830 4.820637 14 6 0 2.881730 7.326968 5.121205 15 6 0 1.988124 8.114295 4.089122 16 6 0 1.182033 7.417209 3.178970 17 6 0 0.432384 8.130316 2.249844 18 6 0 0.407816 9.530765 2.237800 19 6 0 1.238021 10.189698 3.119846 20 6 0 2.024321 9.510121 4.007807 21 6 0 2.527476 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598936 23 6 0 1.745912 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077506 6.425051 12.172546 27 6 0 0.734466 6.900025 13.431538 28 6 0 0.573811 8.280422 13.638679 29 6 0 0.762388 9.173464 12.570032 30 6 0 1.104947 8.688516 11.315152 31 6 0 0.219769 8.774276 14.936544 32 1 0 5.470903 7.871247 0.493521 33 1 0 4.804883 5.042002 3.483009 34 1 0 1.166312 6.335699 3.134648 35 1 0 -0.299578 10.040754 1.586727 36 1 0 2.528191 8.913195 6.597672 37 1 0 1.592172 4.604220 9.982739 38 1 0 1.201742 5.356296 12.037482 39 1 0 0.591625 6.210774 14.256169 40 1 0 0.638952 10.238811 12.729936 41 1 0 1.251302 9.371932 10.487435 42 1 0 4.648188 8.594801 4.955048 43 1 0 4.966111 6.936362 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857422 5.754252 5.697452 4.235027 4.857267 7 N 6.547936 5.473940 3.695082 4.042807 4.722347 8 N 5.319721 5.520246 3.771518 2.878518 3.681245 9 N 2.616287 7.703124 4.777765 4.227816 4.255530 10 N 9.385757 14.711374 11.616466 11.772659 11.665335 11 C 7.298892 5.590438 4.943436 4.638234 5.260905 12 C 5.576998 5.684849 5.049764 3.067694 3.808563 13 C 4.280505 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874212 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479392 2.552810 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115092 4.195605 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852296 2.900118 2.407689 2.686369 22 C 1.792823 6.717026 4.213528 2.887283 2.982586 23 C 1.704732 8.485614 6.655282 4.478257 4.390330 24 C 2.575649 8.616449 6.110571 4.933669 4.883936 25 C 4.012792 9.845779 7.107444 6.396317 6.323455 26 C 4.706612 10.928540 8.468975 7.352169 7.245703 27 C 6.088152 12.107257 9.480626 8.693845 8.580128 28 C 6.798245 12.317184 9.330744 9.185171 9.089409 29 C 6.343471 11.372972 8.116896 8.445528 8.379007 30 C 5.031726 10.113152 6.916574 7.058697 7.007983 31 C 8.225625 13.629199 10.574154 10.612583 10.509750 32 H 8.349447 5.898795 5.523275 5.657132 6.222070 33 H 5.002722 6.055426 5.636491 2.759668 3.489517 34 H 4.813267 2.562120 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258577 7.723243 5.253964 5.122581 38 H 4.416057 10.964386 8.859382 7.198943 7.078539 39 H 6.773701 12.964034 10.508471 9.478857 9.348938 40 H 7.177346 11.726785 8.241359 9.072966 9.020311 41 H 4.984250 9.441424 5.972328 6.624801 6.607625 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904147 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983340 6.055155 0.000000 10 N 15.615689 14.421152 13.568987 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062642 15.585486 12 C 1.322403 2.219171 1.353883 6.822902 14.358757 13 C 3.612511 2.446278 1.448307 4.683714 12.138260 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367583 2.991167 4.689113 12.124310 16 C 4.544871 3.908192 3.598611 5.629371 12.991937 17 C 5.266905 4.541334 4.596010 6.678353 13.789568 18 C 5.977003 4.774629 5.097618 6.925940 13.765798 19 C 5.936588 4.298351 4.645998 6.192456 12.976789 20 C 5.276625 3.572543 3.634057 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883872 4.869694 1.343314 8.930028 23 C 8.505348 8.025895 6.844116 2.312913 7.792436 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380524 8.392556 2.446184 5.404389 26 C 11.332027 10.549317 9.482375 3.731146 4.842262 27 C 12.651913 11.771659 10.750413 4.874951 3.516312 28 C 13.065180 11.958826 11.054002 5.079759 2.596639 29 C 12.216091 10.946120 10.139613 4.228816 3.520029 30 C 10.846040 9.624312 8.787631 2.840784 4.844834 31 C 14.470648 13.311247 12.437702 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019284 16.508760 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345246 4.249978 3.708038 5.831788 13.223417 35 H 6.819034 5.675828 6.109612 7.846293 14.431938 36 H 6.330982 4.816759 4.216971 2.561369 9.748712 37 H 9.221611 8.922147 7.689551 3.348689 7.728855 38 H 11.177193 10.608870 9.457322 4.089600 5.640515 39 H 13.447110 12.675281 11.606798 5.838270 3.496379 40 H 12.713966 11.289610 10.589174 4.865101 3.502314 41 H 10.255442 8.880290 8.148324 2.475498 5.662667 42 H 4.216750 2.501452 2.055017 4.795846 12.015125 43 H 3.994596 3.239328 2.082120 4.546573 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253925 3.828359 2.578790 1.575947 0.000000 16 C 4.418019 4.026415 3.610155 2.582516 1.401459 17 C 4.932895 5.035709 4.759309 3.858675 2.409051 18 C 5.341164 5.800964 5.148469 4.392151 2.816230 19 C 5.156357 5.618334 4.455079 3.860368 2.410280 20 C 4.620652 4.715800 3.184040 2.596336 1.398661 21 C 5.727082 4.678771 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655376 23 C 8.876999 7.209602 5.656114 4.771184 5.907398 24 C 9.076757 7.634826 5.698006 4.821301 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550543 10.032906 8.143149 7.334173 8.308099 27 C 12.817069 11.356741 9.378828 8.593874 9.504044 28 C 13.086503 11.800914 9.638315 8.875975 9.655150 29 C 12.122813 10.992613 8.711856 7.961544 8.634241 30 C 10.779085 9.621228 7.369350 6.586027 7.302414 31 C 14.461243 13.210605 11.012320 10.272372 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011703 33 H 3.155424 1.079771 2.868206 3.406358 4.211946 34 H 4.544328 3.783489 3.837948 2.805651 2.179403 35 H 6.139041 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687515 37 H 9.701003 7.926672 6.569236 5.719339 6.871108 38 H 11.522350 9.867820 8.189766 7.385175 8.449935 39 H 13.682604 12.140168 10.260383 9.483566 10.437550 40 H 12.512341 11.531951 9.160526 8.449951 8.999862 41 H 10.077609 9.080758 6.732650 5.969640 6.562239 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516283 4.321196 23 C 6.512956 7.711419 8.311476 7.842805 6.713990 24 C 6.612310 7.705746 8.076699 7.444527 6.350604 25 C 7.919044 8.924041 9.173561 8.481149 7.461416 26 C 9.048740 10.088812 10.430393 9.805595 8.779355 27 C 10.275356 11.253229 11.503359 10.835428 9.863216 28 C 10.512876 11.390702 11.470438 10.711319 9.816813 29 C 9.563084 10.378023 10.344487 9.516563 8.661265 30 C 8.235267 9.107346 9.142958 8.332724 7.410639 31 C 11.874684 12.704813 12.722646 11.944648 11.101134 32 H 5.080570 5.342140 5.606368 5.494551 5.187971 33 H 4.342705 5.493371 6.405758 6.273211 5.288765 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889674 4.887316 3.922916 2.705107 37 H 7.373764 8.577653 9.255141 8.855636 7.743025 38 H 9.095108 10.202204 10.681305 10.143339 9.077807 39 H 11.158333 12.159845 12.469856 11.843451 10.861272 40 H 9.973832 10.692089 10.518539 9.628869 8.861477 41 H 7.565673 8.370792 8.294165 7.412846 6.527039 42 H 4.068833 5.030594 5.122520 4.188186 2.935942 43 H 4.478333 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770208 2.428847 30 C 5.122522 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660576 7.865572 9.920413 10.076461 11.420407 33 H 4.680934 5.300454 6.650927 7.248802 8.696739 34 H 3.901323 4.644151 6.322355 6.649233 8.022107 35 H 6.056277 7.133890 9.250812 8.982447 10.017716 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239173 4.873188 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967251 6.204137 5.926433 4.637627 3.412122 41 H 4.487497 3.784266 4.076352 2.677294 2.150838 42 H 2.713226 3.906555 6.133696 5.936093 7.128256 43 H 2.765434 3.474372 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561570 13.811930 14.033678 13.027203 11.697743 33 H 9.555847 10.908427 11.468521 10.769621 9.398354 34 H 9.038775 10.321380 10.698956 9.861163 8.512353 35 H 11.270724 12.297681 12.211106 11.068557 9.921869 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339656 9.488961 9.597126 8.568681 7.281090 43 H 7.718114 8.967586 9.323443 8.503231 7.176464 31 32 33 34 35 31 C 0.000000 32 H 15.394505 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088314 5.278539 3.877397 0.000000 35 H 13.419810 6.261015 7.391815 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526669 5.863210 37 H 6.619142 10.759335 7.263584 7.076420 10.179766 38 H 4.588183 12.562395 9.287649 8.956614 11.550601 39 H 2.678195 14.696088 11.626631 11.137059 13.265660 40 H 2.681361 13.367235 11.395941 10.372171 11.184416 41 H 4.606064 10.951503 8.968736 7.955464 9.059534 42 H 10.921235 4.594084 3.848874 4.532202 6.157657 43 H 10.699450 5.142673 2.790220 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222616 0.000000 39 H 8.349009 4.673790 2.454576 0.000000 40 H 6.552187 6.340689 4.963384 4.307750 0.000000 41 H 4.119605 4.806453 4.304700 4.963008 2.480980 42 H 2.700736 7.109265 8.516266 10.423538 8.900878 43 H 3.316839 6.057359 7.686111 9.792426 9.029841 41 42 43 41 H 0.000000 42 H 6.538355 0.000000 43 H 6.659965 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698833815 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000060 -0.000035 0.000019 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.86D-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 0.000000187 -0.000000088 -0.000000193 2 9 -0.000000532 0.000000257 0.000000270 3 9 -0.000000250 0.000000165 0.000000107 4 8 -0.000000260 0.000000137 -0.000000154 5 1 0.000000001 0.000000116 -0.000000055 6 7 -0.000000529 0.000000403 -0.000000298 7 7 -0.000000444 0.000000354 -0.000000258 8 7 -0.000000390 0.000000269 -0.000000198 9 7 0.000000175 -0.000000159 0.000000074 10 7 0.000000842 -0.000000567 0.000000353 11 6 -0.000000508 0.000000387 -0.000000371 12 6 -0.000000294 0.000000243 -0.000000463 13 6 -0.000000194 0.000000189 -0.000000266 14 6 -0.000000026 -0.000000046 0.000000025 15 6 -0.000000373 0.000000419 0.000000001 16 6 -0.000000408 0.000000151 0.000000088 17 6 -0.000000524 0.000000056 0.000000125 18 6 -0.000000551 0.000000242 0.000000265 19 6 -0.000000333 0.000000221 0.000000338 20 6 -0.000000453 0.000000070 0.000000053 21 6 -0.000000080 0.000000058 0.000000006 22 6 0.000000060 0.000000002 -0.000000052 23 6 0.000000279 -0.000000118 0.000000030 24 6 0.000000301 -0.000000156 -0.000000100 25 6 0.000000438 -0.000000293 0.000000105 26 6 0.000000564 -0.000000328 0.000000032 27 6 0.000000698 -0.000000460 0.000000118 28 6 0.000000639 -0.000000388 0.000000240 29 6 0.000000502 -0.000000357 0.000000179 30 6 0.000000401 -0.000000267 0.000000185 31 6 0.000000791 -0.000000542 0.000000198 32 1 -0.000000656 0.000000478 -0.000000303 33 1 -0.000000262 0.000000302 -0.000000414 34 1 -0.000000327 0.000000202 0.000000035 35 1 -0.000000626 0.000000228 0.000000374 36 1 -0.000000046 0.000000010 0.000000008 37 1 0.000000404 -0.000000171 -0.000000121 38 1 0.000000596 -0.000000290 -0.000000019 39 1 0.000000786 -0.000000444 0.000000072 40 1 0.000000492 -0.000000397 0.000000301 41 1 0.000000287 -0.000000249 0.000000199 42 1 -0.000000228 0.000000172 -0.000000200 43 1 -0.000000150 0.000000192 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000842 RMS 0.000000330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000031 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 30 DE= 6.46D-11 DEPred=-6.84D-12 R=-9.44D+00 Trust test=-9.44D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00366 0.00484 0.00583 0.00925 Eigenvalues --- 0.01224 0.01471 0.01477 0.01625 0.01735 Eigenvalues --- 0.01758 0.01785 0.01947 0.01968 0.02013 Eigenvalues --- 0.02018 0.02052 0.02083 0.02088 0.02126 Eigenvalues --- 0.02131 0.02139 0.02159 0.02166 0.02213 Eigenvalues --- 0.02251 0.02267 0.02308 0.02420 0.02444 Eigenvalues --- 0.02507 0.03652 0.04590 0.04803 0.05522 Eigenvalues --- 0.05657 0.06301 0.06470 0.07142 0.07617 Eigenvalues --- 0.07945 0.08003 0.09484 0.12833 0.13208 Eigenvalues --- 0.15383 0.15627 0.15765 0.15979 0.15991 Eigenvalues --- 0.16002 0.16003 0.16008 0.16020 0.16148 Eigenvalues --- 0.16361 0.17086 0.19179 0.19857 0.22021 Eigenvalues --- 0.22757 0.22809 0.23032 0.23637 0.23827 Eigenvalues --- 0.24038 0.24199 0.24428 0.24848 0.24941 Eigenvalues --- 0.25058 0.25144 0.25285 0.25675 0.25796 Eigenvalues --- 0.26278 0.27734 0.31276 0.32837 0.33689 Eigenvalues --- 0.34356 0.34662 0.35005 0.35098 0.35309 Eigenvalues --- 0.35378 0.35399 0.35486 0.35566 0.35707 Eigenvalues --- 0.35924 0.35979 0.36443 0.36844 0.38643 Eigenvalues --- 0.39155 0.40001 0.40576 0.41361 0.41927 Eigenvalues --- 0.42785 0.43218 0.44157 0.44377 0.44894 Eigenvalues --- 0.45409 0.45835 0.46014 0.46125 0.48482 Eigenvalues --- 0.48637 0.49502 0.50580 0.50686 0.51019 Eigenvalues --- 0.52189 0.53116 0.54139 0.54863 0.56383 Eigenvalues --- 0.58726 0.64754 1.25785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.45413980D-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: 0.38930 0.61070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002635 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 3.38794 0.00000 0.00000 -0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 0.00000 2.10967 A7 2.26219 0.00000 -0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 0.00000 -0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 0.00000 -0.00000 1.83184 A22 1.94659 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.073920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176976 5.324020 7.730576 2 9 0 -0.344252 7.440150 1.384534 3 9 0 2.915347 10.184019 4.809389 4 8 0 2.686187 5.923225 5.016100 5 1 0 1.735411 5.738936 4.989467 6 7 0 5.236109 6.059185 1.637513 7 7 0 4.965880 8.136665 2.516511 8 7 0 4.761266 7.181199 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990753 11 6 0 5.245778 7.410736 1.445526 12 6 0 4.924334 5.954578 2.918373 13 6 0 4.394760 7.545821 4.820637 14 6 0 2.881729 7.326968 5.121204 15 6 0 1.988128 8.114301 4.089122 16 6 0 1.182032 7.417221 3.178971 17 6 0 0.432387 8.130333 2.249845 18 6 0 0.407828 9.530783 2.237802 19 6 0 1.238037 10.189710 3.119848 20 6 0 2.024333 9.510127 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745904 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077551 6.425054 12.172556 27 6 0 0.734511 6.900027 13.431548 28 6 0 0.573810 8.280421 13.638679 29 6 0 0.762340 9.173460 12.570022 30 6 0 1.104901 8.688513 11.315141 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470906 7.871231 0.493521 33 1 0 4.804875 5.041990 3.483012 34 1 0 1.166304 6.335711 3.134648 35 1 0 -0.299563 10.040776 1.586730 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592157 4.604221 9.982736 38 1 0 1.201828 5.356302 12.037501 39 1 0 0.591707 6.210778 14.256187 40 1 0 0.638868 10.238803 12.729918 41 1 0 1.251221 9.371927 10.487417 42 1 0 4.648194 8.594791 4.955047 43 1 0 4.966108 6.936351 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697455 4.235026 4.857267 7 N 6.547934 5.473939 3.695083 4.042804 4.722345 8 N 5.319718 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616469 11.772659 11.665333 11 C 7.298889 5.590441 4.943438 4.638232 5.260903 12 C 5.576996 5.684856 5.049766 3.067694 3.808564 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883936 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706612 10.928556 8.468974 7.352169 7.245709 27 C 6.088152 12.107271 9.480626 8.693845 8.580133 28 C 6.798244 12.317181 9.330746 9.185171 9.089407 29 C 6.343470 11.372952 8.116901 8.445528 8.378999 30 C 5.031726 10.113131 6.916579 7.058697 7.007974 31 C 8.225624 13.629196 10.574157 10.612583 10.509748 32 H 8.349445 5.898796 5.523277 5.657129 6.222068 33 H 5.002719 6.055435 5.636493 2.759669 3.489520 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253964 5.122581 38 H 4.416056 10.964419 8.859378 7.198943 7.078552 39 H 6.773700 12.964059 10.508469 9.478857 9.348946 40 H 7.177346 11.726752 8.241367 9.072966 9.020299 41 H 4.984250 9.441386 5.972336 6.624800 6.607610 42 H 4.950598 6.245501 2.355762 3.315187 4.079387 43 H 3.904145 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615689 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558868 3.367583 2.991168 4.689112 12.124310 16 C 4.544876 3.908192 3.598613 5.629370 12.991935 17 C 5.266911 4.541334 4.596013 6.678352 13.789566 18 C 5.977009 4.774629 5.097620 6.925939 13.765797 19 C 5.936593 4.298352 4.646000 6.192456 12.976790 20 C 5.276629 3.572544 3.634058 5.083585 12.168858 21 C 5.816731 4.653218 3.797827 2.388015 9.959906 22 C 6.779560 5.883872 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073189 7.028854 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404389 26 C 11.332016 10.549308 9.482365 3.731145 4.842262 27 C 12.651904 11.771652 10.750404 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216099 10.946130 10.139623 4.228817 3.520029 30 C 10.846047 9.624323 8.787641 2.840785 4.844834 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019284 16.508763 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249978 3.708040 5.831786 13.223414 35 H 6.819040 5.675828 6.109615 7.846292 14.431936 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728852 38 H 11.177174 10.608852 9.457302 4.089597 5.640516 39 H 13.447096 12.675268 11.606783 5.838269 3.496379 40 H 12.713980 11.289628 10.589190 4.865103 3.502314 41 H 10.255457 8.880310 8.148343 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828363 2.578791 1.575948 0.000000 16 C 4.418021 4.026420 3.610156 2.582516 1.401459 17 C 4.932898 5.035715 4.759309 3.858676 2.409051 18 C 5.341167 5.800969 5.148469 4.392152 2.816230 19 C 5.156359 5.618338 4.455079 3.860368 2.410280 20 C 4.620654 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879555 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209599 5.656113 4.771183 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440075 9.061153 7.016735 6.190188 7.090645 26 C 11.550534 10.032895 8.143138 7.334171 8.308104 27 C 12.817062 11.356731 9.378819 8.593872 9.504049 28 C 13.086505 11.800913 9.638316 8.875975 9.655150 29 C 12.122822 10.992621 8.711867 7.961546 8.634236 30 C 10.779094 9.621236 7.369362 6.586029 7.302408 31 C 14.461244 13.210605 11.012322 10.272372 11.010415 32 H 1.081227 3.138822 4.470785 5.330620 5.011704 33 H 3.155424 1.079770 2.868206 3.406360 4.211951 34 H 4.544329 3.783494 3.837949 2.805651 2.179403 35 H 6.139044 6.764568 6.222509 5.475206 3.899590 36 H 6.015583 5.294538 2.917468 2.195691 2.687514 37 H 9.701001 7.926670 6.569235 5.719339 6.871109 38 H 11.522333 9.867800 8.189745 7.385171 8.449943 39 H 13.682591 12.140153 10.260368 9.483564 10.437557 40 H 12.512357 11.531965 9.160545 8.449955 8.999853 41 H 10.077626 9.080774 6.732673 5.969644 6.562227 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612310 7.705745 8.076699 7.444528 6.350604 25 C 7.919044 8.924041 9.173561 8.481150 7.461417 26 C 9.048750 10.088826 10.430407 9.805605 8.779360 27 C 10.275364 11.253241 11.503371 10.835437 9.863221 28 C 10.512875 11.390701 11.470437 10.711320 9.816815 29 C 9.563072 10.378007 10.344473 9.516555 8.661262 30 C 8.235254 9.107329 9.142943 8.332715 7.410635 31 C 11.874682 12.704811 12.722646 11.944649 11.101135 32 H 5.080571 5.342141 5.606370 5.494554 5.187973 33 H 4.342713 5.493379 6.405765 6.273216 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577653 9.255141 8.855637 7.743026 38 H 9.095127 10.202230 10.681330 10.143356 9.077815 39 H 11.158347 12.159866 12.469876 11.843466 10.861279 40 H 9.973813 10.692063 10.518515 9.628855 8.861471 41 H 7.565649 8.370761 8.294135 7.412827 6.527030 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981650 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775722 6.642779 5.716901 4.240822 32 H 6.660576 7.865572 9.920411 10.076460 11.420407 33 H 4.680934 5.300453 6.650923 7.248799 8.696736 34 H 3.901321 4.644150 6.322354 6.649232 8.022106 35 H 6.056276 7.133890 9.250813 8.982447 10.017716 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223348 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561562 13.811923 14.033679 13.027212 11.697753 33 H 9.555835 10.908416 11.468518 10.769627 9.398361 34 H 9.038785 10.321388 10.698953 9.861150 8.512339 35 H 11.270740 12.297696 12.211105 11.068540 9.921851 36 H 6.274914 7.346565 7.334562 6.233374 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339644 9.488952 9.597129 8.568696 7.281106 43 H 7.718096 8.967571 9.323443 8.503245 7.176480 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278539 3.877406 0.000000 35 H 13.419809 6.261018 7.391822 4.274613 0.000000 36 H 8.653609 6.856084 5.465400 4.526667 5.863208 37 H 6.619139 10.759333 7.263581 7.076420 10.179767 38 H 4.588183 12.562379 9.287627 8.956634 11.550631 39 H 2.678195 14.696076 11.626614 11.137073 13.265685 40 H 2.681361 13.367251 11.395953 10.372151 11.184386 41 H 4.606064 10.951520 8.968751 7.955440 9.059498 42 H 10.921239 4.594085 3.848874 4.532202 6.157656 43 H 10.699450 5.142673 2.790219 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119614 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516243 10.423521 8.900903 43 H 3.316838 6.057358 7.686079 9.792403 9.029866 41 42 43 41 H 0.000000 42 H 6.538385 0.000000 43 H 6.659996 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698068798 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000036 0.000021 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 974 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.64D-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 0.000000155 -0.000000067 -0.000000130 2 9 -0.000000535 0.000000243 0.000000256 3 9 -0.000000221 0.000000199 0.000000134 4 8 -0.000000139 0.000000144 -0.000000147 5 1 -0.000000139 0.000000085 -0.000000061 6 7 -0.000000471 0.000000414 -0.000000418 7 7 -0.000000447 0.000000312 -0.000000249 8 7 -0.000000344 0.000000300 -0.000000261 9 7 0.000000184 -0.000000115 0.000000021 10 7 0.000000862 -0.000000581 0.000000312 11 6 -0.000000541 0.000000395 -0.000000318 12 6 -0.000000350 0.000000312 -0.000000383 13 6 -0.000000237 0.000000176 -0.000000238 14 6 -0.000000140 0.000000148 -0.000000100 15 6 -0.000000311 0.000000077 0.000000042 16 6 -0.000000351 0.000000206 0.000000104 17 6 -0.000000469 0.000000276 0.000000207 18 6 -0.000000517 0.000000204 0.000000314 19 6 -0.000000534 0.000000158 0.000000147 20 6 -0.000000411 0.000000103 0.000000084 21 6 -0.000000047 0.000000017 -0.000000056 22 6 0.000000068 -0.000000013 0.000000008 23 6 0.000000309 -0.000000158 -0.000000063 24 6 0.000000310 -0.000000178 0.000000001 25 6 0.000000423 -0.000000268 0.000000085 26 6 0.000000563 -0.000000330 0.000000024 27 6 0.000000667 -0.000000423 0.000000110 28 6 0.000000649 -0.000000431 0.000000213 29 6 0.000000524 -0.000000347 0.000000225 30 6 0.000000417 -0.000000294 0.000000151 31 6 0.000000760 -0.000000509 0.000000273 32 1 -0.000000652 0.000000461 -0.000000308 33 1 -0.000000269 0.000000263 -0.000000396 34 1 -0.000000341 0.000000189 0.000000032 35 1 -0.000000584 0.000000204 0.000000410 36 1 -0.000000071 0.000000040 0.000000041 37 1 0.000000401 -0.000000191 -0.000000113 38 1 0.000000576 -0.000000320 -0.000000028 39 1 0.000000771 -0.000000463 0.000000082 40 1 0.000000504 -0.000000368 0.000000307 41 1 0.000000309 -0.000000227 0.000000191 42 1 -0.000000227 0.000000188 -0.000000196 43 1 -0.000000106 0.000000168 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000016 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 31 DE= -6.46D-11 DEPred=-1.07D-11 R= 6.01D+00 Trust test= 6.01D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00370 0.00484 0.00584 0.00925 Eigenvalues --- 0.01228 0.01469 0.01478 0.01625 0.01735 Eigenvalues --- 0.01758 0.01780 0.01947 0.01983 0.02014 Eigenvalues --- 0.02019 0.02048 0.02083 0.02088 0.02126 Eigenvalues --- 0.02131 0.02135 0.02160 0.02167 0.02201 Eigenvalues --- 0.02249 0.02265 0.02308 0.02420 0.02444 Eigenvalues --- 0.02511 0.03643 0.04593 0.04804 0.05520 Eigenvalues --- 0.05661 0.06333 0.06467 0.07161 0.07634 Eigenvalues --- 0.07955 0.08003 0.09489 0.12813 0.13221 Eigenvalues --- 0.15398 0.15629 0.15765 0.15981 0.15991 Eigenvalues --- 0.16002 0.16003 0.16008 0.16022 0.16147 Eigenvalues --- 0.16345 0.17084 0.19179 0.19806 0.22026 Eigenvalues --- 0.22774 0.22839 0.23039 0.23632 0.23824 Eigenvalues --- 0.24028 0.24205 0.24430 0.24841 0.24937 Eigenvalues --- 0.25062 0.25143 0.25290 0.25661 0.25797 Eigenvalues --- 0.26292 0.27743 0.31294 0.32853 0.33699 Eigenvalues --- 0.34356 0.34674 0.35009 0.35102 0.35311 Eigenvalues --- 0.35379 0.35400 0.35487 0.35567 0.35706 Eigenvalues --- 0.35927 0.35979 0.36430 0.36849 0.38660 Eigenvalues --- 0.39177 0.40029 0.40567 0.41365 0.41925 Eigenvalues --- 0.42792 0.43129 0.44167 0.44407 0.44898 Eigenvalues --- 0.45383 0.45837 0.46014 0.46116 0.48483 Eigenvalues --- 0.48652 0.49566 0.50608 0.50726 0.51037 Eigenvalues --- 0.52193 0.53138 0.54143 0.54872 0.56180 Eigenvalues --- 0.58730 0.64781 1.25774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.14801046D-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: 0.68674 0.31326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 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 3.38794 0.00000 -0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 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1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 -0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 -0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 -0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.782879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730577 2 9 0 -0.344253 7.440143 1.384536 3 9 0 2.915343 10.184019 4.809389 4 8 0 2.686191 5.923225 5.016101 5 1 0 1.735415 5.738934 4.989468 6 7 0 5.236110 6.059190 1.637511 7 7 0 4.965879 8.136668 2.516510 8 7 0 4.761267 7.181203 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174045 15.990752 11 6 0 5.245778 7.410740 1.445525 12 6 0 4.924336 5.954582 2.918372 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988127 8.114299 4.089123 16 6 0 1.182032 7.417217 3.178972 17 6 0 0.432385 8.130327 2.249846 18 6 0 0.407823 9.530777 2.237804 19 6 0 1.238031 10.189706 3.119849 20 6 0 2.024329 9.510125 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077536 6.425053 12.172552 27 6 0 0.734496 6.900027 13.431545 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762355 9.173461 12.570025 30 6 0 1.104916 8.688514 11.315144 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470904 7.871235 0.493520 33 1 0 4.804879 5.041994 3.483010 34 1 0 1.166306 6.335708 3.134649 35 1 0 -0.299569 10.040769 1.586732 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982737 38 1 0 1.201800 5.356300 12.037495 39 1 0 0.591680 6.210777 14.256181 40 1 0 0.638894 10.238806 12.729923 41 1 0 1.251247 9.371929 10.487422 42 1 0 4.648193 8.594794 4.955046 43 1 0 4.966110 6.936355 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473940 3.695083 4.042805 4.722345 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777765 4.227816 4.255529 10 N 9.385756 14.711368 11.616468 11.772659 11.665333 11 C 7.298890 5.590441 4.943438 4.638232 5.260904 12 C 5.576997 5.684855 5.049766 3.067694 3.808564 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928549 8.468974 7.352169 7.245707 27 C 6.088152 12.107264 9.480626 8.693845 8.580131 28 C 6.798244 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372956 8.116899 8.445528 8.379002 30 C 5.031726 10.113135 6.916577 7.058697 7.007977 31 C 8.225625 13.629194 10.574156 10.612583 10.509748 32 H 8.349446 5.898797 5.523277 5.657130 6.222068 33 H 5.002720 6.055433 5.636492 2.759669 3.489519 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416057 10.964406 8.859380 7.198943 7.078548 39 H 6.773701 12.964048 10.508470 9.478857 9.348943 40 H 7.177346 11.726760 8.241364 9.072966 9.020302 41 H 4.984250 9.441395 5.972334 6.624800 6.607615 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413095 15 C 4.558867 3.367584 2.991168 4.689111 12.124309 16 C 4.544875 3.908192 3.598613 5.629369 12.991934 17 C 5.266910 4.541334 4.596012 6.678351 13.789564 18 C 5.977008 4.774630 5.097620 6.925938 13.765795 19 C 5.936592 4.298352 4.646000 6.192455 12.976788 20 C 5.276628 3.572544 3.634058 5.083585 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332020 10.549312 9.482369 3.731145 4.842262 27 C 12.651908 11.771655 10.750408 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216097 10.946128 10.139620 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019284 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044959 34 H 4.345250 4.249978 3.708040 5.831785 13.223413 35 H 6.819040 5.675829 6.109615 7.846290 14.431934 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177181 10.608859 9.457309 4.089598 5.640516 39 H 13.447101 12.675273 11.606789 5.838269 3.496379 40 H 12.713976 11.289623 10.589186 4.865103 3.502314 41 H 10.255452 8.880304 8.148337 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994596 3.239328 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828363 2.578791 1.575948 0.000000 16 C 4.418021 4.026420 3.610156 2.582516 1.401459 17 C 4.932898 5.035714 4.759309 3.858676 2.409051 18 C 5.341167 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620654 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907397 24 C 9.076757 7.634825 5.698006 4.821300 5.816436 25 C 10.440076 9.061154 7.016736 6.190188 7.090644 26 C 11.550538 10.032899 8.143142 7.334171 8.308102 27 C 12.817065 11.356735 9.378823 8.593873 9.504046 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122819 10.992619 8.711865 7.961546 8.634236 30 C 10.779092 9.621234 7.369359 6.586028 7.302409 31 C 14.461245 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330620 5.011704 33 H 3.155424 1.079771 2.868206 3.406359 4.211950 34 H 4.544329 3.783494 3.837949 2.805651 2.179403 35 H 6.139044 6.764568 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569237 5.719339 6.871108 38 H 11.522339 9.867807 8.189753 7.385172 8.449940 39 H 13.682596 12.140159 10.260373 9.483565 10.437554 40 H 12.512352 11.531961 9.160540 8.449953 8.999855 41 H 10.077621 9.080769 6.732666 5.969643 6.562230 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612308 7.705744 8.076697 7.444526 6.350603 25 C 7.919042 8.924039 9.173559 8.481148 7.461416 26 C 9.048745 10.088819 10.430401 9.805601 8.779357 27 C 10.275360 11.253235 11.503365 10.835433 9.863219 28 C 10.512874 11.390699 11.470435 10.711318 9.816813 29 C 9.563074 10.378010 10.344475 9.516556 8.661262 30 C 8.235256 9.107332 9.142946 8.332716 7.410635 31 C 11.874681 12.704809 12.722643 11.944647 11.101134 32 H 5.080572 5.342142 5.606371 5.494554 5.187973 33 H 4.342712 5.493377 6.405764 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095119 10.202220 10.681320 10.143349 9.077812 39 H 11.158341 12.159857 12.469867 11.843460 10.861276 40 H 9.973817 10.692069 10.518520 9.628857 8.861472 41 H 7.565655 8.370768 8.294142 7.412831 6.527032 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716902 4.240822 32 H 6.660577 7.865572 9.920412 10.076461 11.420407 33 H 4.680934 5.300454 6.650925 7.248800 8.696738 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561565 13.811926 14.033679 13.027210 11.697750 33 H 9.555840 10.908420 11.468520 10.769626 9.398359 34 H 9.038780 10.321384 10.698952 9.861152 8.512342 35 H 11.270732 12.297689 12.211103 11.068542 9.921854 36 H 6.274915 7.346566 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339649 9.488956 9.597129 8.568692 7.281102 43 H 7.718103 8.967577 9.323444 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278539 3.877404 0.000000 35 H 13.419806 6.261018 7.391821 4.274613 0.000000 36 H 8.653608 6.856083 5.465400 4.526667 5.863208 37 H 6.619140 10.759334 7.263583 7.076419 10.179765 38 H 4.588183 12.562385 9.287635 8.956626 11.550619 39 H 2.678195 14.696081 11.626620 11.137067 13.265674 40 H 2.681361 13.367246 11.395950 10.372156 11.184393 41 H 4.606064 10.951515 8.968747 7.955446 9.059507 42 H 10.921239 4.594084 3.848874 4.532202 6.157656 43 H 10.699451 5.142673 2.790219 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454577 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516252 10.423528 8.900896 43 H 3.316838 6.057360 7.686091 9.792412 9.029859 41 42 43 41 H 0.000000 42 H 6.538376 0.000000 43 H 6.659987 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698148545 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000012 -0.000007 0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3392 1213. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.15D-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 0.000000149 -0.000000046 -0.000000117 2 9 -0.000000548 0.000000232 0.000000239 3 9 -0.000000324 0.000000115 0.000000047 4 8 -0.000000146 0.000000109 -0.000000153 5 1 -0.000000124 0.000000104 -0.000000061 6 7 -0.000000483 0.000000381 -0.000000358 7 7 -0.000000447 0.000000369 -0.000000256 8 7 -0.000000339 0.000000244 -0.000000287 9 7 0.000000176 -0.000000141 0.000000051 10 7 0.000000856 -0.000000576 0.000000326 11 6 -0.000000544 0.000000406 -0.000000316 12 6 -0.000000348 0.000000291 -0.000000396 13 6 -0.000000203 0.000000192 -0.000000219 14 6 -0.000000156 0.000000082 -0.000000053 15 6 -0.000000284 0.000000218 0.000000059 16 6 -0.000000383 0.000000158 0.000000072 17 6 -0.000000515 0.000000135 0.000000180 18 6 -0.000000540 0.000000206 0.000000262 19 6 -0.000000399 0.000000243 0.000000309 20 6 -0.000000318 0.000000178 0.000000135 21 6 -0.000000061 0.000000040 -0.000000008 22 6 0.000000082 -0.000000029 -0.000000027 23 6 0.000000312 -0.000000127 -0.000000082 24 6 0.000000317 -0.000000176 -0.000000004 25 6 0.000000427 -0.000000268 0.000000071 26 6 0.000000565 -0.000000325 0.000000041 27 6 0.000000673 -0.000000387 0.000000109 28 6 0.000000651 -0.000000423 0.000000201 29 6 0.000000512 -0.000000379 0.000000244 30 6 0.000000400 -0.000000283 0.000000183 31 6 0.000000780 -0.000000534 0.000000209 32 1 -0.000000650 0.000000468 -0.000000319 33 1 -0.000000266 0.000000288 -0.000000411 34 1 -0.000000340 0.000000174 0.000000031 35 1 -0.000000631 0.000000238 0.000000365 36 1 -0.000000069 0.000000028 0.000000033 37 1 0.000000401 -0.000000180 -0.000000121 38 1 0.000000586 -0.000000313 -0.000000027 39 1 0.000000784 -0.000000458 0.000000073 40 1 0.000000497 -0.000000386 0.000000298 41 1 0.000000298 -0.000000232 0.000000192 42 1 -0.000000232 0.000000192 -0.000000197 43 1 -0.000000118 0.000000172 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000014 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 32 DE= 1.36D-12 DEPred=-1.78D-12 R=-7.65D-01 Trust test=-7.65D-01 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00376 0.00483 0.00580 0.00920 Eigenvalues --- 0.01226 0.01472 0.01477 0.01625 0.01735 Eigenvalues --- 0.01758 0.01785 0.01948 0.01969 0.02012 Eigenvalues --- 0.02018 0.02051 0.02083 0.02088 0.02126 Eigenvalues --- 0.02131 0.02138 0.02159 0.02167 0.02211 Eigenvalues --- 0.02250 0.02269 0.02309 0.02420 0.02444 Eigenvalues --- 0.02511 0.03642 0.04592 0.04807 0.05519 Eigenvalues --- 0.05665 0.06300 0.06474 0.07141 0.07633 Eigenvalues --- 0.07955 0.08003 0.09483 0.12801 0.13212 Eigenvalues --- 0.15381 0.15628 0.15757 0.15979 0.15991 Eigenvalues --- 0.16001 0.16003 0.16008 0.16022 0.16148 Eigenvalues --- 0.16336 0.17099 0.19186 0.19822 0.22022 Eigenvalues --- 0.22765 0.22810 0.23037 0.23630 0.23822 Eigenvalues --- 0.24033 0.24209 0.24434 0.24833 0.24934 Eigenvalues --- 0.25063 0.25135 0.25291 0.25666 0.25797 Eigenvalues --- 0.26269 0.27749 0.31308 0.32813 0.33695 Eigenvalues --- 0.34356 0.34666 0.35008 0.35098 0.35308 Eigenvalues --- 0.35378 0.35400 0.35483 0.35567 0.35702 Eigenvalues --- 0.35927 0.35981 0.36411 0.36828 0.38637 Eigenvalues --- 0.39174 0.39986 0.40570 0.41372 0.41922 Eigenvalues --- 0.42785 0.43179 0.44153 0.44368 0.44894 Eigenvalues --- 0.45403 0.45843 0.46019 0.46126 0.48509 Eigenvalues --- 0.48633 0.49540 0.50590 0.50714 0.51048 Eigenvalues --- 0.52198 0.53137 0.54148 0.54866 0.55890 Eigenvalues --- 0.58707 0.64740 1.25760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.75665302D-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= 6.46548538D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002124 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08456 0.00000 0.00000 0.00003 0.00003 -3.08453 D80 0.05681 0.00000 0.00000 0.00003 0.00003 0.05685 D81 0.06743 0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07438 0.00000 0.00000 0.00003 0.00003 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.706596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324020 7.730575 2 9 0 -0.344252 7.440160 1.384533 3 9 0 2.915354 10.184018 4.809391 4 8 0 2.686182 5.923225 5.016099 5 1 0 1.735406 5.738939 4.989466 6 7 0 5.236107 6.059179 1.637514 7 7 0 4.965883 8.136659 2.516512 8 7 0 4.761266 7.181194 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245780 7.410730 1.445528 12 6 0 4.924330 5.954573 2.918373 13 6 0 4.394759 7.545817 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417226 3.178970 17 6 0 0.432389 8.130340 2.249844 18 6 0 0.407834 9.530790 2.237802 19 6 0 1.238045 10.189715 3.119848 20 6 0 2.024338 9.510130 4.007809 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077574 6.425056 12.172561 27 6 0 0.734534 6.900028 13.431554 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762318 9.173457 12.570017 30 6 0 1.104879 8.688511 11.315137 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470910 7.871224 0.493523 33 1 0 4.804867 5.041985 3.483012 34 1 0 1.166300 6.335717 3.134647 35 1 0 -0.299554 10.040786 1.586729 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592149 4.604222 9.982735 38 1 0 1.201870 5.356306 12.037510 39 1 0 0.591748 6.210781 14.256197 40 1 0 0.638829 10.238800 12.729909 41 1 0 1.251182 9.371924 10.487408 42 1 0 4.648196 8.594786 4.955048 43 1 0 4.966106 6.936345 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754260 5.697455 4.235026 4.857267 7 N 6.547933 5.473941 3.695083 4.042804 4.722346 8 N 5.319717 5.520249 3.771519 2.878517 3.681244 9 N 2.616287 7.703123 4.777766 4.227816 4.255529 10 N 9.385756 14.711371 11.616471 11.772659 11.665332 11 C 7.298888 5.590442 4.943439 4.638232 5.260904 12 C 5.576994 5.684856 5.049766 3.067694 3.808564 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933668 4.883936 25 C 4.012792 9.845779 7.107445 6.396317 6.323454 26 C 4.706611 10.928567 8.468973 7.352169 7.245713 27 C 6.088151 12.107280 9.480626 8.693845 8.580135 28 C 6.798244 12.317182 9.330748 9.185171 9.089407 29 C 6.343470 11.372945 8.116903 8.445528 8.378996 30 C 5.031726 10.113123 6.916581 7.058696 7.007971 31 C 8.225624 13.629197 10.574159 10.612582 10.509747 32 H 8.349444 5.898798 5.523278 5.657129 6.222069 33 H 5.002717 6.055434 5.636493 2.759669 3.489519 34 H 4.813267 2.562121 4.546799 2.453579 2.029871 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964436 8.859376 7.198943 7.078559 39 H 6.773700 12.964073 10.508468 9.478857 9.348951 40 H 7.177345 11.726739 8.241370 9.072966 9.020294 41 H 4.984250 9.441370 5.972340 6.624799 6.607604 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904143 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138262 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558868 3.367584 2.991168 4.689113 12.124310 16 C 4.544877 3.908193 3.598614 5.629370 12.991936 17 C 5.266911 4.541335 4.596013 6.678353 13.789567 18 C 5.977009 4.774630 5.097620 6.925940 13.765799 19 C 5.936593 4.298352 4.646000 6.192458 12.976792 20 C 5.276629 3.572545 3.634058 5.083586 12.168859 21 C 5.816731 4.653218 3.797827 2.388015 9.959906 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332011 10.549304 9.482359 3.731144 4.842262 27 C 12.651900 11.771648 10.750399 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216102 10.946135 10.139627 4.228818 3.520029 30 C 10.846051 9.624328 8.787645 2.840786 4.844834 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019284 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249979 3.708040 5.831786 13.223414 35 H 6.819040 5.675829 6.109615 7.846293 14.431939 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221607 8.922145 7.689549 3.348689 7.728850 38 H 11.177165 10.608843 9.457292 4.089596 5.640516 39 H 13.447089 12.675262 11.606776 5.838269 3.496379 40 H 12.713986 11.289636 10.589198 4.865104 3.502314 41 H 10.255464 8.880319 8.148352 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828363 2.578791 1.575948 0.000000 16 C 4.418022 4.026421 3.610156 2.582516 1.401459 17 C 4.932899 5.035715 4.759309 3.858676 2.409051 18 C 5.341168 5.800969 5.148469 4.392152 2.816230 19 C 5.156360 5.618338 4.455079 3.860368 2.410280 20 C 4.620655 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879555 5.545880 3.576966 2.583063 3.655376 23 C 8.876995 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550530 10.032889 8.143131 7.334170 8.308108 27 C 12.817058 11.356726 9.378814 8.593872 9.504052 28 C 13.086505 11.800913 9.638316 8.875975 9.655151 29 C 12.122826 10.992624 8.711872 7.961548 8.634234 30 C 10.779099 9.621240 7.369367 6.586030 7.302406 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544330 3.783495 3.837949 2.805651 2.179403 35 H 6.139045 6.764568 6.222509 5.475206 3.899590 36 H 6.015583 5.294538 2.917468 2.195691 2.687514 37 H 9.701000 7.926669 6.569235 5.719339 6.871109 38 H 11.522324 9.867790 8.189734 7.385168 8.449948 39 H 13.682585 12.140146 10.260360 9.483563 10.437561 40 H 12.512364 11.531971 9.160554 8.449956 8.999850 41 H 10.077634 9.080781 6.732683 5.969646 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516284 4.321196 23 C 6.512957 7.711421 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076701 7.444529 6.350605 25 C 7.919044 8.924043 9.173563 8.481152 7.461418 26 C 9.048756 10.088834 10.430416 9.805611 8.779363 27 C 10.275370 11.253248 11.503379 10.835443 9.863224 28 C 10.512875 11.390702 11.470439 10.711322 9.816816 29 C 9.563068 10.378002 10.344468 9.516553 8.661262 30 C 8.235249 9.107323 9.142938 8.332712 7.410634 31 C 11.874683 12.704812 12.722648 11.944651 11.101137 32 H 5.080573 5.342143 5.606371 5.494555 5.187974 33 H 4.342713 5.493378 6.405765 6.273216 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095137 10.202244 10.681343 10.143364 9.077819 39 H 11.158355 12.159877 12.469888 11.843474 10.861283 40 H 9.973805 10.692053 10.518506 9.628850 8.861469 41 H 7.565639 8.370748 8.294123 7.412819 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420406 33 H 4.680934 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644150 6.322355 6.649232 8.022106 35 H 6.056277 7.133891 9.250815 8.982449 10.017718 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133695 5.936092 7.128257 43 H 2.765434 3.474371 5.223346 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027216 11.697757 33 H 9.555829 10.908411 11.468517 10.769630 9.398364 34 H 9.038791 10.321393 10.698953 9.861145 8.512334 35 H 11.270751 12.297706 12.211108 11.068534 9.921844 36 H 6.274913 7.346564 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339638 9.488946 9.597129 8.568702 7.281113 43 H 7.718087 8.967563 9.323442 8.503251 7.176487 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088311 5.278540 3.877405 0.000000 35 H 13.419811 6.261019 7.391821 4.274613 0.000000 36 H 8.653609 6.856084 5.465400 4.526667 5.863208 37 H 6.619138 10.759332 7.263580 7.076420 10.179769 38 H 4.588183 12.562371 9.287617 8.956644 11.550647 39 H 2.678195 14.696070 11.626606 11.137081 13.265699 40 H 2.681361 13.367258 11.395959 10.372143 11.184375 41 H 4.606064 10.951527 8.968758 7.955429 9.059484 42 H 10.921240 4.594084 3.848874 4.532202 6.157655 43 H 10.699449 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516230 10.423512 8.900914 43 H 3.316838 6.057357 7.686062 9.792391 9.029877 41 42 43 41 H 0.000000 42 H 6.538398 0.000000 43 H 6.660010 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697678312 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000029 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 0.000000145 -0.000000051 -0.000000102 2 9 -0.000000543 0.000000235 0.000000244 3 9 -0.000000277 0.000000149 0.000000081 4 8 -0.000000119 0.000000128 -0.000000140 5 1 -0.000000159 0.000000087 -0.000000064 6 7 -0.000000462 0.000000401 -0.000000425 7 7 -0.000000444 0.000000319 -0.000000259 8 7 -0.000000330 0.000000275 -0.000000273 9 7 0.000000182 -0.000000101 0.000000022 10 7 0.000000868 -0.000000582 0.000000306 11 6 -0.000000553 0.000000409 -0.000000316 12 6 -0.000000358 0.000000331 -0.000000369 13 6 -0.000000242 0.000000171 -0.000000217 14 6 -0.000000169 0.000000183 -0.000000121 15 6 -0.000000293 0.000000067 0.000000064 16 6 -0.000000346 0.000000213 0.000000097 17 6 -0.000000470 0.000000267 0.000000210 18 6 -0.000000508 0.000000206 0.000000315 19 6 -0.000000522 0.000000150 0.000000174 20 6 -0.000000355 0.000000161 0.000000123 21 6 -0.000000041 0.000000019 -0.000000071 22 6 0.000000074 -0.000000038 0.000000004 23 6 0.000000320 -0.000000149 -0.000000104 24 6 0.000000300 -0.000000195 0.000000049 25 6 0.000000426 -0.000000258 0.000000069 26 6 0.000000567 -0.000000333 0.000000012 27 6 0.000000667 -0.000000423 0.000000109 28 6 0.000000658 -0.000000442 0.000000196 29 6 0.000000524 -0.000000338 0.000000225 30 6 0.000000421 -0.000000308 0.000000143 31 6 0.000000741 -0.000000494 0.000000312 32 1 -0.000000650 0.000000460 -0.000000315 33 1 -0.000000269 0.000000265 -0.000000393 34 1 -0.000000347 0.000000179 0.000000030 35 1 -0.000000597 0.000000210 0.000000401 36 1 -0.000000076 0.000000045 0.000000046 37 1 0.000000403 -0.000000198 -0.000000113 38 1 0.000000572 -0.000000323 -0.000000029 39 1 0.000000771 -0.000000467 0.000000087 40 1 0.000000504 -0.000000363 0.000000308 41 1 0.000000309 -0.000000223 0.000000188 42 1 -0.000000224 0.000000193 -0.000000196 43 1 -0.000000102 0.000000163 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000014 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 33 DE= 2.09D-11 DEPred=-1.71D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00373 0.00481 0.00578 0.00920 Eigenvalues --- 0.01229 0.01471 0.01477 0.01625 0.01735 Eigenvalues --- 0.01758 0.01782 0.01948 0.01980 0.02013 Eigenvalues --- 0.02019 0.02048 0.02084 0.02088 0.02126 Eigenvalues --- 0.02131 0.02135 0.02159 0.02167 0.02204 Eigenvalues --- 0.02249 0.02269 0.02309 0.02420 0.02443 Eigenvalues --- 0.02514 0.03640 0.04594 0.04807 0.05518 Eigenvalues --- 0.05672 0.06320 0.06475 0.07153 0.07644 Eigenvalues --- 0.07960 0.08003 0.09487 0.12789 0.13212 Eigenvalues --- 0.15402 0.15622 0.15755 0.15980 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16023 0.16147 Eigenvalues --- 0.16327 0.17097 0.19184 0.19805 0.22025 Eigenvalues --- 0.22778 0.22826 0.23039 0.23625 0.23818 Eigenvalues --- 0.24026 0.24215 0.24440 0.24824 0.24927 Eigenvalues --- 0.25066 0.25135 0.25292 0.25660 0.25799 Eigenvalues --- 0.26278 0.27752 0.31305 0.32819 0.33699 Eigenvalues --- 0.34353 0.34671 0.35009 0.35100 0.35309 Eigenvalues --- 0.35379 0.35400 0.35483 0.35567 0.35697 Eigenvalues --- 0.35929 0.35981 0.36385 0.36811 0.38653 Eigenvalues --- 0.39193 0.40001 0.40545 0.41381 0.41921 Eigenvalues --- 0.42769 0.43114 0.44162 0.44383 0.44896 Eigenvalues --- 0.45378 0.45843 0.46020 0.46117 0.48498 Eigenvalues --- 0.48646 0.49600 0.50606 0.50728 0.51041 Eigenvalues --- 0.52198 0.53146 0.54128 0.54874 0.55729 Eigenvalues --- 0.58717 0.64754 1.25748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.15645205D-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= 6.42242784D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003647 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 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0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00006 -0.00006 -3.08459 D80 0.05685 -0.00000 0.00000 -0.00006 -0.00006 0.05679 D81 0.06746 -0.00000 0.00000 -0.00006 -0.00006 0.06740 D82 -3.07435 -0.00000 0.00000 -0.00006 -0.00006 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.862161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176985 5.324019 7.730579 2 9 0 -0.344251 7.440129 1.384535 3 9 0 2.915333 10.184019 4.809388 4 8 0 2.686195 5.923224 5.016103 5 1 0 1.735420 5.738930 4.989469 6 7 0 5.236112 6.059199 1.637510 7 7 0 4.965879 8.136676 2.516511 8 7 0 4.761267 7.181209 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067841 9.174047 15.990753 11 6 0 5.245779 7.410750 1.445526 12 6 0 4.924337 5.954589 2.918370 13 6 0 4.394760 7.545829 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988125 8.114295 4.089122 16 6 0 1.182033 7.417210 3.178971 17 6 0 0.432384 8.130317 2.249845 18 6 0 0.407817 9.530767 2.237802 19 6 0 1.238022 10.189699 3.119847 20 6 0 2.024322 9.510121 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598936 23 6 0 1.745911 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077510 6.425052 12.172547 27 6 0 0.734470 6.900026 13.431539 28 6 0 0.573811 8.280423 13.638679 29 6 0 0.762383 9.173464 12.570031 30 6 0 1.104942 8.688516 11.315151 31 6 0 0.219768 8.774276 14.936544 32 1 0 5.470905 7.871246 0.493521 33 1 0 4.804880 5.042000 3.483008 34 1 0 1.166311 6.335700 3.134649 35 1 0 -0.299577 10.040756 1.586729 36 1 0 2.528193 8.913195 6.597672 37 1 0 1.592170 4.604220 9.982739 38 1 0 1.201750 5.356296 12.037484 39 1 0 0.591633 6.210775 14.256170 40 1 0 0.638943 10.238810 12.729934 41 1 0 1.251294 9.371932 10.487433 42 1 0 4.648189 8.594800 4.955047 43 1 0 4.966112 6.936361 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857422 5.754253 5.697452 4.235027 4.857267 7 N 6.547937 5.473942 3.695082 4.042807 4.722348 8 N 5.319721 5.520246 3.771518 2.878518 3.681245 9 N 2.616287 7.703123 4.777765 4.227816 4.255530 10 N 9.385757 14.711372 11.616466 11.772659 11.665335 11 C 7.298893 5.590440 4.943436 4.638235 5.260906 12 C 5.576999 5.684849 5.049764 3.067694 3.808563 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115092 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982586 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933669 4.883936 25 C 4.012792 9.845777 7.107444 6.396317 6.323455 26 C 4.706612 10.928540 8.468975 7.352169 7.245704 27 C 6.088152 12.107257 9.480626 8.693845 8.580128 28 C 6.798245 12.317182 9.330744 9.185171 9.089409 29 C 6.343471 11.372968 8.116896 8.445528 8.379007 30 C 5.031726 10.113148 6.916574 7.058697 7.007982 31 C 8.225625 13.629197 10.574154 10.612583 10.509749 32 H 8.349448 5.898798 5.523275 5.657132 6.222071 33 H 5.002722 6.055424 5.636490 2.759667 3.489516 34 H 4.813266 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964388 8.859382 7.198943 7.078541 39 H 6.773701 12.964035 10.508471 9.478857 9.348938 40 H 7.177346 11.726780 8.241360 9.072966 9.020310 41 H 4.984250 9.441418 5.972329 6.624801 6.607624 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421153 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446278 1.448307 4.683714 12.138261 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689112 12.124309 16 C 4.544871 3.908194 3.598611 5.629371 12.991936 17 C 5.266905 4.541336 4.596011 6.678352 13.789566 18 C 5.977004 4.774631 5.097618 6.925939 13.765797 19 C 5.936589 4.298353 4.645998 6.192456 12.976788 20 C 5.276625 3.572544 3.634057 5.083585 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792436 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332026 10.549317 9.482375 3.731146 4.842262 27 C 12.651913 11.771659 10.750413 4.874951 3.516312 28 C 13.065180 11.958827 11.054002 5.079759 2.596639 29 C 12.216093 10.946121 10.139615 4.228816 3.520029 30 C 10.846041 9.624314 8.787632 2.840784 4.844834 31 C 14.470648 13.311248 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345246 4.249980 3.708039 5.831787 13.223416 35 H 6.819034 5.675830 6.109613 7.846292 14.431936 36 H 6.330982 4.816759 4.216971 2.561369 9.748713 37 H 9.221612 8.922148 7.689552 3.348689 7.728854 38 H 11.177192 10.608869 9.457321 4.089599 5.640515 39 H 13.447110 12.675280 11.606797 5.838270 3.496379 40 H 12.713968 11.289612 10.589176 4.865102 3.502314 41 H 10.255443 8.880293 8.148326 2.475498 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015126 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575947 0.000000 16 C 4.418020 4.026415 3.610155 2.582516 1.401459 17 C 4.932897 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392151 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698006 4.821301 5.816437 25 C 10.440077 9.061155 7.016735 6.190188 7.090645 26 C 11.550543 10.032906 8.143148 7.334172 8.308099 27 C 12.817069 11.356741 9.378828 8.593874 9.504044 28 C 13.086504 11.800915 9.638316 8.875975 9.655149 29 C 12.122814 10.992615 8.711858 7.961545 8.634240 30 C 10.779087 9.621229 7.369351 6.586027 7.302413 31 C 14.461243 13.210606 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011704 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544329 3.783489 3.837948 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687515 37 H 9.701004 7.926673 6.569236 5.719339 6.871108 38 H 11.522349 9.867819 8.189765 7.385174 8.449935 39 H 13.682603 12.140168 10.260382 9.483566 10.437550 40 H 12.512343 11.531953 9.160529 8.449952 8.999860 41 H 10.077611 9.080760 6.732653 5.969641 6.562237 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612309 7.705745 8.076698 7.444526 6.350604 25 C 7.919043 8.924040 9.173559 8.481148 7.461416 26 C 9.048740 10.088812 10.430394 9.805596 8.779355 27 C 10.275356 11.253229 11.503359 10.835428 9.863216 28 C 10.512875 11.390701 11.470436 10.711318 9.816813 29 C 9.563082 10.378020 10.344484 9.516561 8.661264 30 C 8.235264 9.107343 9.142956 8.332722 7.410638 31 C 11.874683 12.704811 12.722645 11.944647 11.101133 32 H 5.080572 5.342142 5.606370 5.494553 5.187972 33 H 4.342704 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095109 10.202206 10.681307 10.143340 9.077808 39 H 11.158333 12.159846 12.469857 11.843452 10.861272 40 H 9.973829 10.692085 10.518535 9.628867 8.861476 41 H 7.565669 8.370787 8.294161 7.412843 6.527037 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122522 4.178519 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300454 6.650927 7.248802 8.696740 34 H 3.901322 4.644151 6.322354 6.649232 8.022106 35 H 6.056277 7.133889 9.250811 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239173 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487497 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128257 43 H 2.765434 3.474373 5.223352 5.385123 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561570 13.811930 14.033678 13.027204 11.697745 33 H 9.555847 10.908427 11.468521 10.769622 9.398355 34 H 9.038775 10.321380 10.698955 9.861161 8.512351 35 H 11.270724 12.297681 12.211104 11.068553 9.921866 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230910 5.283693 5.316072 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339656 9.488961 9.597127 8.568683 7.281092 43 H 7.718113 8.967585 9.323444 8.503233 7.176467 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088313 5.278541 3.877396 0.000000 35 H 13.419808 6.261017 7.391814 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526669 5.863209 37 H 6.619142 10.759336 7.263585 7.076420 10.179765 38 H 4.588183 12.562394 9.287648 8.956615 11.550603 39 H 2.678195 14.696087 11.626630 11.137060 13.265661 40 H 2.681361 13.367237 11.395943 10.372168 11.184411 41 H 4.606064 10.951505 8.968738 7.955461 9.059529 42 H 10.921237 4.594084 3.848875 4.532202 6.157657 43 H 10.699451 5.142673 2.790221 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552187 6.340689 4.963384 4.307750 0.000000 41 H 4.119606 4.806453 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516265 10.423537 8.900881 43 H 3.316839 6.057360 7.686109 9.792425 9.029845 41 42 43 41 H 0.000000 42 H 6.538358 0.000000 43 H 6.659969 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698483246 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000050 -0.000029 0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2429 2284. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 0.000000180 -0.000000066 -0.000000182 2 9 -0.000000533 0.000000251 0.000000264 3 9 -0.000000216 0.000000197 0.000000138 4 8 -0.000000220 0.000000153 -0.000000154 5 1 -0.000000042 0.000000105 -0.000000055 6 7 -0.000000518 0.000000407 -0.000000346 7 7 -0.000000454 0.000000332 -0.000000238 8 7 -0.000000370 0.000000295 -0.000000248 9 7 0.000000179 -0.000000112 0.000000038 10 7 0.000000843 -0.000000569 0.000000348 11 6 -0.000000515 0.000000388 -0.000000347 12 6 -0.000000308 0.000000265 -0.000000400 13 6 -0.000000203 0.000000187 -0.000000264 14 6 -0.000000064 0.000000005 -0.000000024 15 6 -0.000000354 0.000000287 0.000000017 16 6 -0.000000401 0.000000165 0.000000085 17 6 -0.000000494 0.000000143 0.000000172 18 6 -0.000000540 0.000000230 0.000000276 19 6 -0.000000410 0.000000184 0.000000265 20 6 -0.000000462 0.000000075 0.000000043 21 6 -0.000000072 0.000000051 -0.000000008 22 6 0.000000068 -0.000000018 -0.000000054 23 6 0.000000291 -0.000000149 0.000000000 24 6 0.000000308 -0.000000186 -0.000000059 25 6 0.000000432 -0.000000283 0.000000104 26 6 0.000000551 -0.000000333 0.000000073 27 6 0.000000682 -0.000000392 0.000000121 28 6 0.000000633 -0.000000395 0.000000254 29 6 0.000000500 -0.000000391 0.000000243 30 6 0.000000400 -0.000000243 0.000000195 31 6 0.000000812 -0.000000565 0.000000127 32 1 -0.000000655 0.000000473 -0.000000305 33 1 -0.000000261 0.000000286 -0.000000415 34 1 -0.000000327 0.000000205 0.000000035 35 1 -0.000000608 0.000000218 0.000000391 36 1 -0.000000053 0.000000018 0.000000022 37 1 0.000000400 -0.000000180 -0.000000112 38 1 0.000000592 -0.000000305 -0.000000029 39 1 0.000000785 -0.000000447 0.000000060 40 1 0.000000499 -0.000000398 0.000000293 41 1 0.000000295 -0.000000240 0.000000190 42 1 -0.000000226 0.000000171 -0.000000195 43 1 -0.000000143 0.000000180 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000843 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000021 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 34 DE= -3.18D-12 DEPred=-4.86D-12 R= 6.55D-01 Trust test= 6.55D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00375 0.00481 0.00576 0.00917 Eigenvalues --- 0.01228 0.01474 0.01477 0.01625 0.01735 Eigenvalues --- 0.01758 0.01785 0.01948 0.01973 0.02013 Eigenvalues --- 0.02018 0.02052 0.02084 0.02088 0.02126 Eigenvalues --- 0.02131 0.02138 0.02159 0.02167 0.02211 Eigenvalues --- 0.02251 0.02272 0.02311 0.02420 0.02443 Eigenvalues --- 0.02515 0.03642 0.04593 0.04811 0.05517 Eigenvalues --- 0.05677 0.06308 0.06474 0.07144 0.07647 Eigenvalues --- 0.07962 0.08003 0.09485 0.12782 0.13206 Eigenvalues --- 0.15395 0.15629 0.15757 0.15981 0.15990 Eigenvalues --- 0.16001 0.16002 0.16008 0.16024 0.16147 Eigenvalues --- 0.16325 0.17116 0.19201 0.19819 0.22024 Eigenvalues --- 0.22778 0.22812 0.23038 0.23621 0.23814 Eigenvalues --- 0.24028 0.24219 0.24443 0.24825 0.24926 Eigenvalues --- 0.25065 0.25131 0.25293 0.25671 0.25800 Eigenvalues --- 0.26262 0.27766 0.31314 0.32811 0.33698 Eigenvalues --- 0.34354 0.34666 0.35010 0.35102 0.35309 Eigenvalues --- 0.35379 0.35401 0.35481 0.35567 0.35699 Eigenvalues --- 0.35929 0.35981 0.36377 0.36801 0.38644 Eigenvalues --- 0.39206 0.39970 0.40571 0.41386 0.41919 Eigenvalues --- 0.42763 0.43110 0.44150 0.44382 0.44894 Eigenvalues --- 0.45399 0.45844 0.46021 0.46120 0.48503 Eigenvalues --- 0.48633 0.49599 0.50597 0.50738 0.51065 Eigenvalues --- 0.52202 0.53158 0.54103 0.54864 0.55523 Eigenvalues --- 0.58710 0.64744 1.25739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.33908107D-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= 6.35850058D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003554 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 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0.00000 0.00000 -3.13491 D63 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08459 0.00000 0.00000 0.00006 0.00006 -3.08453 D80 0.05679 0.00000 0.00000 0.00006 0.00006 0.05685 D81 0.06740 0.00000 0.00000 0.00006 0.00006 0.06746 D82 -3.07441 0.00000 0.00000 0.00006 0.00006 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.848262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324019 7.730575 2 9 0 -0.344253 7.440159 1.384535 3 9 0 2.915354 10.184018 4.809391 4 8 0 2.686183 5.923225 5.016099 5 1 0 1.735407 5.738938 4.989466 6 7 0 5.236106 6.059180 1.637512 7 7 0 4.965883 8.136660 2.516511 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245780 7.410731 1.445527 12 6 0 4.924330 5.954573 2.918372 13 6 0 4.394760 7.545817 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417226 3.178971 17 6 0 0.432389 8.130340 2.249845 18 6 0 0.407833 9.530790 2.237803 19 6 0 1.238044 10.189715 3.119849 20 6 0 2.024338 9.510129 4.007810 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745900 5.482402 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077572 6.425056 12.172560 27 6 0 0.734532 6.900029 13.431553 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762319 9.173458 12.570017 30 6 0 1.104880 8.688511 11.315137 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470909 7.871225 0.493522 33 1 0 4.804868 5.041985 3.483011 34 1 0 1.166300 6.335716 3.134648 35 1 0 -0.299556 10.040785 1.586731 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592149 4.604222 9.982735 38 1 0 1.201867 5.356305 12.037509 39 1 0 0.591745 6.210781 14.256196 40 1 0 0.638831 10.238800 12.729909 41 1 0 1.251184 9.371924 10.487408 42 1 0 4.648196 8.594787 4.955047 43 1 0 4.966107 6.936345 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754260 5.697455 4.235026 4.857267 7 N 6.547934 5.473941 3.695083 4.042804 4.722346 8 N 5.319718 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638232 5.260904 12 C 5.576995 5.684857 5.049766 3.067694 3.808564 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421188 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649359 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717024 4.213529 2.887283 2.982584 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706611 10.928564 8.468973 7.352169 7.245712 27 C 6.088151 12.107278 9.480626 8.693846 8.580135 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372943 8.116903 8.445528 8.378996 30 C 5.031726 10.113121 6.916581 7.058696 7.007970 31 C 8.225624 13.629194 10.574158 10.612583 10.509747 32 H 8.349445 5.898799 5.523278 5.657129 6.222069 33 H 5.002718 6.055435 5.636493 2.759669 3.489519 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227742 3.386185 3.645649 37 H 2.435641 9.258576 7.723244 5.253965 5.122581 38 H 4.416056 10.964433 8.859376 7.198944 7.078558 39 H 6.773700 12.964070 10.508468 9.478858 9.348951 40 H 7.177346 11.726737 8.241370 9.072966 9.020294 41 H 4.984250 9.441369 5.972340 6.624799 6.607604 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558868 3.367584 2.991169 4.689112 12.124309 16 C 4.544877 3.908193 3.598614 5.629369 12.991934 17 C 5.266912 4.541335 4.596013 6.678351 13.789565 18 C 5.977010 4.774631 5.097620 6.925939 13.765797 19 C 5.936593 4.298353 4.646000 6.192457 12.976790 20 C 5.276629 3.572545 3.634059 5.083585 12.168858 21 C 5.816731 4.653218 3.797827 2.388015 9.959906 22 C 6.779560 5.883872 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911348 8.073189 7.028854 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332012 10.549305 9.482360 3.731145 4.842262 27 C 12.651901 11.771649 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946135 10.139627 4.228818 3.520029 30 C 10.846051 9.624328 8.787646 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345251 4.249979 3.708041 5.831785 13.223413 35 H 6.819041 5.675830 6.109615 7.846292 14.431936 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348689 7.728850 38 H 11.177167 10.608845 9.457293 4.089596 5.640516 39 H 13.447091 12.675263 11.606777 5.838269 3.496379 40 H 12.713986 11.289636 10.589198 4.865104 3.502314 41 H 10.255464 8.880319 8.148352 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932900 5.035715 4.759309 3.858676 2.409051 18 C 5.341169 5.800970 5.148469 4.392152 2.816230 19 C 5.156361 5.618338 4.455079 3.860369 2.410280 20 C 4.620655 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550531 10.032891 8.143133 7.334170 8.308107 27 C 12.817059 11.356728 9.378816 8.593872 9.504051 28 C 13.086505 11.800914 9.638317 8.875975 9.655150 29 C 12.122826 10.992625 8.711872 7.961547 8.634234 30 C 10.779099 9.621240 7.369367 6.586030 7.302405 31 C 14.461245 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544330 3.783495 3.837949 2.805651 2.179403 35 H 6.139046 6.764569 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926670 6.569236 5.719339 6.871109 38 H 11.522326 9.867792 8.189735 7.385169 8.449947 39 H 13.682586 12.140147 10.260361 9.483563 10.437560 40 H 12.512364 11.531971 9.160554 8.449956 8.999849 41 H 10.077633 9.080781 6.732683 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350605 25 C 7.919043 8.924041 9.173561 8.481150 7.461417 26 C 9.048755 10.088832 10.430414 9.805610 8.779362 27 C 10.275368 11.253246 11.503376 10.835441 9.863223 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563067 10.378001 10.344466 9.516552 8.661261 30 C 8.235248 9.107322 9.142936 8.332711 7.410633 31 C 11.874681 12.704810 12.722645 11.944649 11.101135 32 H 5.080573 5.342144 5.606372 5.494555 5.187974 33 H 4.342713 5.493379 6.405765 6.273216 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577653 9.255141 8.855638 7.743026 38 H 9.095135 10.202241 10.681341 10.143363 9.077818 39 H 11.158354 12.159875 12.469885 11.843472 10.861282 40 H 9.973804 10.692052 10.518504 9.628848 8.861468 41 H 7.565638 8.370747 8.294122 7.412818 6.527026 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680934 5.300453 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128258 43 H 2.765434 3.474372 5.223348 5.385119 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811921 14.033680 13.027216 11.697757 33 H 9.555830 10.908412 11.468518 10.769631 9.398365 34 H 9.038789 10.321392 10.698952 9.861144 8.512333 35 H 11.270748 12.297703 12.211105 11.068532 9.921843 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339639 9.488947 9.597130 8.568702 7.281113 43 H 7.718089 8.967565 9.323443 8.503252 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088310 5.278541 3.877405 0.000000 35 H 13.419808 6.261020 7.391822 4.274613 0.000000 36 H 8.653609 6.856084 5.465400 4.526667 5.863208 37 H 6.619138 10.759333 7.263581 7.076419 10.179767 38 H 4.588183 12.562372 9.287619 8.956643 11.550644 39 H 2.678195 14.696072 11.626608 11.137080 13.265696 40 H 2.681361 13.367258 11.395959 10.372142 11.184373 41 H 4.606064 10.951527 8.968758 7.955429 9.059482 42 H 10.921240 4.594084 3.848874 4.532202 6.157656 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516232 10.423514 8.900914 43 H 3.316838 6.057358 7.686065 9.792393 9.029877 41 42 43 41 H 0.000000 42 H 6.538398 0.000000 43 H 6.660010 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697553358 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000049 0.000028 -0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3396 2724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1780 1235. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 0.000000135 -0.000000028 -0.000000083 2 9 -0.000000555 0.000000219 0.000000224 3 9 -0.000000335 0.000000103 0.000000040 4 8 -0.000000115 0.000000103 -0.000000143 5 1 -0.000000159 0.000000097 -0.000000066 6 7 -0.000000453 0.000000384 -0.000000412 7 7 -0.000000445 0.000000348 -0.000000257 8 7 -0.000000313 0.000000251 -0.000000310 9 7 0.000000176 -0.000000111 0.000000024 10 7 0.000000868 -0.000000576 0.000000322 11 6 -0.000000564 0.000000411 -0.000000308 12 6 -0.000000372 0.000000327 -0.000000360 13 6 -0.000000233 0.000000182 -0.000000199 14 6 -0.000000210 0.000000179 -0.000000108 15 6 -0.000000254 0.000000085 0.000000092 16 6 -0.000000352 0.000000191 0.000000082 17 6 -0.000000495 0.000000209 0.000000204 18 6 -0.000000529 0.000000199 0.000000280 19 6 -0.000000464 0.000000217 0.000000255 20 6 -0.000000279 0.000000209 0.000000156 21 6 -0.000000047 0.000000023 -0.000000044 22 6 0.000000083 -0.000000053 -0.000000004 23 6 0.000000330 -0.000000135 -0.000000135 24 6 0.000000313 -0.000000198 0.000000063 25 6 0.000000423 -0.000000250 0.000000053 26 6 0.000000563 -0.000000336 0.000000028 27 6 0.000000653 -0.000000358 0.000000119 28 6 0.000000658 -0.000000438 0.000000200 29 6 0.000000522 -0.000000374 0.000000277 30 6 0.000000416 -0.000000301 0.000000163 31 6 0.000000760 -0.000000531 0.000000217 32 1 -0.000000648 0.000000461 -0.000000321 33 1 -0.000000268 0.000000277 -0.000000400 34 1 -0.000000350 0.000000166 0.000000030 35 1 -0.000000621 0.000000228 0.000000376 36 1 -0.000000079 0.000000041 0.000000047 37 1 0.000000405 -0.000000191 -0.000000119 38 1 0.000000570 -0.000000323 -0.000000033 39 1 0.000000775 -0.000000466 0.000000073 40 1 0.000000507 -0.000000378 0.000000298 41 1 0.000000311 -0.000000224 0.000000187 42 1 -0.000000226 0.000000197 -0.000000197 43 1 -0.000000103 0.000000162 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000015 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 35 DE= -2.09D-11 DEPred=-4.85D-12 R= 4.31D+00 Trust test= 4.31D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00376 0.00479 0.00573 0.00917 Eigenvalues --- 0.01231 0.01472 0.01478 0.01625 0.01735 Eigenvalues --- 0.01758 0.01783 0.01948 0.01981 0.02013 Eigenvalues --- 0.02019 0.02049 0.02084 0.02088 0.02126 Eigenvalues --- 0.02131 0.02135 0.02160 0.02167 0.02204 Eigenvalues --- 0.02249 0.02272 0.02310 0.02420 0.02443 Eigenvalues --- 0.02517 0.03638 0.04595 0.04812 0.05516 Eigenvalues --- 0.05682 0.06320 0.06483 0.07155 0.07653 Eigenvalues --- 0.07967 0.08003 0.09488 0.12775 0.13219 Eigenvalues --- 0.15407 0.15616 0.15752 0.15981 0.15990 Eigenvalues --- 0.16000 0.16003 0.16008 0.16025 0.16145 Eigenvalues --- 0.16316 0.17102 0.19191 0.19808 0.22026 Eigenvalues --- 0.22782 0.22827 0.23039 0.23617 0.23813 Eigenvalues --- 0.24020 0.24224 0.24446 0.24810 0.24921 Eigenvalues --- 0.25069 0.25131 0.25294 0.25657 0.25800 Eigenvalues --- 0.26270 0.27771 0.31315 0.32799 0.33705 Eigenvalues --- 0.34353 0.34672 0.35009 0.35102 0.35309 Eigenvalues --- 0.35380 0.35401 0.35481 0.35566 0.35692 Eigenvalues --- 0.35930 0.35981 0.36361 0.36811 0.38655 Eigenvalues --- 0.39222 0.39969 0.40578 0.41387 0.41918 Eigenvalues --- 0.42753 0.43092 0.44154 0.44361 0.44892 Eigenvalues --- 0.45384 0.45851 0.46025 0.46120 0.48515 Eigenvalues --- 0.48631 0.49614 0.50601 0.50735 0.51068 Eigenvalues --- 0.52203 0.53164 0.54099 0.54873 0.55417 Eigenvalues --- 0.58721 0.64756 1.25736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.40029586D-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= 6.24478595D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004674 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00007 -0.00007 -3.08460 D80 0.05685 -0.00000 0.00000 -0.00007 -0.00007 0.05677 D81 0.06746 -0.00000 0.00000 -0.00008 -0.00008 0.06738 D82 -3.07435 -0.00000 0.00000 -0.00008 -0.00008 -3.07443 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.815823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176989 5.324019 7.730580 2 9 0 -0.344251 7.440119 1.384535 3 9 0 2.915326 10.184019 4.809387 4 8 0 2.686199 5.923224 5.016104 5 1 0 1.735424 5.738928 4.989469 6 7 0 5.236114 6.059205 1.637509 7 7 0 4.965879 8.136682 2.516512 8 7 0 4.761268 7.181214 3.467744 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067839 9.174049 15.990752 11 6 0 5.245779 7.410756 1.445526 12 6 0 4.924339 5.954595 2.918369 13 6 0 4.394759 7.545832 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988123 8.114292 4.089122 16 6 0 1.182034 7.417205 3.178971 17 6 0 0.432383 8.130310 2.249844 18 6 0 0.407812 9.530759 2.237801 19 6 0 1.238015 10.189694 3.119846 20 6 0 2.024317 9.510119 4.007807 21 6 0 2.527476 7.837071 6.468330 22 6 0 2.183985 7.111989 7.598936 23 6 0 1.745915 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077490 6.425050 12.172542 27 6 0 0.734451 6.900025 13.431535 28 6 0 0.573812 8.280423 13.638679 29 6 0 0.762403 9.173466 12.570036 30 6 0 1.104962 8.688517 11.315155 31 6 0 0.219769 8.774277 14.936544 32 1 0 5.470905 7.871254 0.493521 33 1 0 4.804882 5.042005 3.483006 34 1 0 1.166314 6.335695 3.134650 35 1 0 -0.299583 10.040746 1.586728 36 1 0 2.528190 8.913195 6.597672 37 1 0 1.592177 4.604220 9.982740 38 1 0 1.201714 5.356294 12.037477 39 1 0 0.591598 6.210773 14.256163 40 1 0 0.638979 10.238814 12.729942 41 1 0 1.251328 9.371934 10.487441 42 1 0 4.648186 8.594804 4.955047 43 1 0 4.966113 6.936366 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857423 5.754250 5.697451 4.235028 4.857267 7 N 6.547938 5.473943 3.695082 4.042808 4.722349 8 N 5.319722 5.520245 3.771517 2.878519 3.681245 9 N 2.616287 7.703124 4.777765 4.227816 4.255531 10 N 9.385757 14.711374 11.616465 11.772659 11.665335 11 C 7.298894 5.590440 4.943436 4.638236 5.260907 12 C 5.577000 5.684845 5.049763 3.067694 3.808562 13 C 4.280506 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479392 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869519 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852296 2.900118 2.407689 2.686369 22 C 1.792823 6.717026 4.213528 2.887283 2.982586 23 C 1.704732 8.485613 6.655282 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933669 4.883936 25 C 4.012792 9.845778 7.107443 6.396317 6.323455 26 C 4.706612 10.928533 8.468976 7.352169 7.245701 27 C 6.088152 12.107251 9.480626 8.693845 8.580126 28 C 6.798245 12.317183 9.330743 9.185171 9.089409 29 C 6.343471 11.372977 8.116894 8.445528 8.379010 30 C 5.031727 10.113157 6.916572 7.058697 7.007986 31 C 8.225625 13.629199 10.574153 10.612583 10.509750 32 H 8.349450 5.898798 5.523275 5.657134 6.222072 33 H 5.002723 6.055419 5.636489 2.759666 3.489513 34 H 4.813266 2.562120 4.546799 2.453580 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850260 36 H 3.780081 6.131694 2.227741 3.386186 3.645650 37 H 2.435640 9.258576 7.723242 5.253964 5.122581 38 H 4.416057 10.964375 8.859384 7.198943 7.078535 39 H 6.773701 12.964024 10.508471 9.478856 9.348935 40 H 7.177346 11.726794 8.241356 9.072967 9.020315 41 H 4.984250 9.441435 5.972326 6.624801 6.607630 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055155 0.000000 10 N 15.615690 14.421151 13.568987 7.627486 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585485 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446278 1.448308 4.683714 12.138260 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558863 3.367585 2.991166 4.689112 12.124309 16 C 4.544869 3.908195 3.598611 5.629371 12.991937 17 C 5.266902 4.541337 4.596010 6.678353 13.789567 18 C 5.977001 4.774632 5.097617 6.925939 13.765797 19 C 5.936586 4.298353 4.645998 6.192456 12.976788 20 C 5.276623 3.572545 3.634056 5.083585 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959904 22 C 6.779561 5.883873 4.869695 1.343314 8.930027 23 C 8.505349 8.025897 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332031 10.549321 9.482379 3.731146 4.842262 27 C 12.651916 11.771662 10.750416 4.874951 3.516312 28 C 13.065180 11.958826 11.054002 5.079759 2.596639 29 C 12.216089 10.946117 10.139611 4.228815 3.520029 30 C 10.846038 9.624309 8.787628 2.840783 4.844833 31 C 14.470648 13.311246 12.437702 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508759 33 H 2.150934 3.246083 2.139708 6.602576 14.044960 34 H 4.345244 4.249981 3.708038 5.831788 13.223417 35 H 6.819031 5.675830 6.109612 7.846292 14.431937 36 H 6.330981 4.816759 4.216971 2.561369 9.748712 37 H 9.221613 8.922148 7.689553 3.348689 7.728855 38 H 11.177200 10.608877 9.457329 4.089600 5.640515 39 H 13.447115 12.675285 11.606803 5.838270 3.496379 40 H 12.713962 11.289605 10.589169 4.865101 3.502314 41 H 10.255437 8.880284 8.148318 2.475497 5.662667 42 H 4.216750 2.501451 2.055017 4.795846 12.015124 43 H 3.994597 3.239327 2.082121 4.546574 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828357 2.578790 1.575947 0.000000 16 C 4.418020 4.026412 3.610155 2.582516 1.401459 17 C 4.932897 5.035705 4.759308 3.858675 2.409051 18 C 5.341165 5.800960 5.148469 4.392151 2.816230 19 C 5.156357 5.618331 4.455079 3.860368 2.410280 20 C 4.620652 4.715798 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576966 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016735 6.190188 7.090645 26 C 11.550547 10.032910 8.143153 7.334173 8.308097 27 C 12.817072 11.356745 9.378832 8.593874 9.504042 28 C 13.086504 11.800915 9.638315 8.875974 9.655149 29 C 12.122810 10.992611 8.711853 7.961544 8.634242 30 C 10.779083 9.621226 7.369346 6.586026 7.302415 31 C 14.461242 13.210606 11.012320 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211942 34 H 4.544330 3.783486 3.837948 2.805652 2.179403 35 H 6.139041 6.764559 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569236 5.719339 6.871108 38 H 11.522357 9.867828 8.189774 7.385176 8.449931 39 H 13.682608 12.140174 10.260388 9.483567 10.437547 40 H 12.512336 11.531947 9.160521 8.449950 8.999864 41 H 10.077604 9.080753 6.732643 5.969639 6.562242 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311474 7.842804 6.713990 24 C 6.612310 7.705745 8.076698 7.444526 6.350603 25 C 7.919044 8.924040 9.173559 8.481148 7.461416 26 C 9.048736 10.088806 10.430388 9.805591 8.779353 27 C 10.275353 11.253224 11.503353 10.835425 9.863214 28 C 10.512876 11.390702 11.470437 10.711317 9.816813 29 C 9.563087 10.378027 10.344490 9.516565 8.661266 30 C 8.235270 9.107350 9.142962 8.332726 7.410640 31 C 11.874684 12.704812 12.722645 11.944646 11.101133 32 H 5.080573 5.342143 5.606370 5.494553 5.187972 33 H 4.342700 5.493365 6.405753 6.273207 5.288761 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889675 4.887317 3.922916 2.705107 37 H 7.373763 8.577652 9.255139 8.855635 7.743024 38 H 9.095101 10.202195 10.681296 10.143333 9.077805 39 H 11.158327 12.159837 12.469848 11.843446 10.861269 40 H 9.973837 10.692096 10.518546 9.628873 8.861478 41 H 7.565679 8.370801 8.294173 7.412851 6.527041 42 H 4.068833 5.030594 5.122520 4.188186 2.935942 43 H 4.478333 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052628 4.755428 3.029326 2.516822 1.405214 27 C 7.251153 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358961 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981652 3.770207 2.428847 30 C 5.122521 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076463 11.420408 33 H 4.680933 5.300454 6.650928 7.248803 8.696741 34 H 3.901323 4.644151 6.322354 6.649233 8.022107 35 H 6.056277 7.133890 9.250810 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239174 4.873188 2.723104 2.752475 2.168672 39 H 8.187967 6.904097 5.071018 4.664931 3.412207 40 H 6.967250 6.204136 5.926434 4.637627 3.412122 41 H 4.487495 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936093 7.128256 43 H 2.765435 3.474373 5.223352 5.385124 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561574 13.811933 14.033678 13.027200 11.697741 33 H 9.555852 10.908431 11.468522 10.769620 9.398352 34 H 9.038771 10.321377 10.698956 9.861166 8.512356 35 H 11.270717 12.297675 12.211105 11.068561 9.921874 36 H 6.274917 7.346567 7.334560 6.233368 4.932617 37 H 2.894056 4.230910 5.283694 5.316073 4.323679 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339661 9.488964 9.597126 8.568676 7.281085 43 H 7.718121 8.967591 9.323443 8.503227 7.176460 31 32 33 34 35 31 C 0.000000 32 H 15.394505 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088314 5.278542 3.877391 0.000000 35 H 13.419809 6.261017 7.391809 4.274613 0.000000 36 H 8.653606 6.856082 5.465398 4.526669 5.863210 37 H 6.619143 10.759337 7.263586 7.076420 10.179765 38 H 4.588182 12.562401 9.287657 8.956607 11.550590 39 H 2.678195 14.696092 11.626636 11.137053 13.265650 40 H 2.681361 13.367230 11.395937 10.372177 11.184425 41 H 4.606064 10.951498 8.968731 7.955471 9.059544 42 H 10.921235 4.594084 3.848875 4.532202 6.157657 43 H 10.699450 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633443 2.222615 0.000000 39 H 8.349009 4.673789 2.454576 0.000000 40 H 6.552185 6.340690 4.963384 4.307750 0.000000 41 H 4.119603 4.806455 4.304700 4.963008 2.480980 42 H 2.700735 7.109266 8.516275 10.423544 8.900871 43 H 3.316839 6.057360 7.686123 9.792435 9.029834 41 42 43 41 H 0.000000 42 H 6.538346 0.000000 43 H 6.659956 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698925541 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000065 -0.000038 0.000021 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1709 176. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000186 -0.000000072 -0.000000192 2 9 -0.000000532 0.000000258 0.000000272 3 9 -0.000000248 0.000000166 0.000000107 4 8 -0.000000274 0.000000138 -0.000000157 5 1 0.000000016 0.000000117 -0.000000052 6 7 -0.000000545 0.000000393 -0.000000295 7 7 -0.000000454 0.000000346 -0.000000247 8 7 -0.000000393 0.000000276 -0.000000206 9 7 0.000000174 -0.000000144 0.000000063 10 7 0.000000836 -0.000000567 0.000000355 11 6 -0.000000499 0.000000391 -0.000000373 12 6 -0.000000281 0.000000247 -0.000000441 13 6 -0.000000174 0.000000194 -0.000000277 14 6 -0.000000018 -0.000000068 0.000000025 15 6 -0.000000376 0.000000434 0.000000008 16 6 -0.000000421 0.000000139 0.000000079 17 6 -0.000000522 0.000000042 0.000000125 18 6 -0.000000561 0.000000235 0.000000256 19 6 -0.000000322 0.000000250 0.000000346 20 6 -0.000000460 0.000000064 0.000000050 21 6 -0.000000091 0.000000079 0.000000032 22 6 0.000000070 -0.000000017 -0.000000077 23 6 0.000000280 -0.000000131 0.000000026 24 6 0.000000307 -0.000000169 -0.000000101 25 6 0.000000438 -0.000000296 0.000000106 26 6 0.000000560 -0.000000340 0.000000065 27 6 0.000000700 -0.000000448 0.000000115 28 6 0.000000630 -0.000000376 0.000000260 29 6 0.000000497 -0.000000374 0.000000190 30 6 0.000000392 -0.000000234 0.000000198 31 6 0.000000809 -0.000000556 0.000000158 32 1 -0.000000657 0.000000479 -0.000000304 33 1 -0.000000257 0.000000303 -0.000000422 34 1 -0.000000321 0.000000206 0.000000036 35 1 -0.000000625 0.000000231 0.000000373 36 1 -0.000000045 0.000000001 0.000000003 37 1 0.000000402 -0.000000167 -0.000000117 38 1 0.000000599 -0.000000287 -0.000000022 39 1 0.000000790 -0.000000444 0.000000063 40 1 0.000000492 -0.000000402 0.000000293 41 1 0.000000286 -0.000000252 0.000000198 42 1 -0.000000225 0.000000165 -0.000000195 43 1 -0.000000165 0.000000191 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000836 RMS 0.000000331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000035 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 36 DE= 2.14D-11 DEPred=-7.82D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00365 0.00480 0.00571 0.00914 Eigenvalues --- 0.01229 0.01476 0.01478 0.01625 0.01735 Eigenvalues --- 0.01758 0.01788 0.01949 0.01972 0.02012 Eigenvalues --- 0.02018 0.02054 0.02084 0.02088 0.02126 Eigenvalues --- 0.02132 0.02139 0.02159 0.02167 0.02217 Eigenvalues --- 0.02253 0.02277 0.02313 0.02420 0.02443 Eigenvalues --- 0.02519 0.03643 0.04593 0.04815 0.05514 Eigenvalues --- 0.05683 0.06300 0.06475 0.07136 0.07646 Eigenvalues --- 0.07962 0.08003 0.09486 0.12769 0.13197 Eigenvalues --- 0.15391 0.15618 0.15755 0.15980 0.15988 Eigenvalues --- 0.16000 0.16003 0.16008 0.16025 0.16143 Eigenvalues --- 0.16315 0.17125 0.19190 0.19817 0.22024 Eigenvalues --- 0.22782 0.22807 0.23037 0.23615 0.23812 Eigenvalues --- 0.24023 0.24228 0.24448 0.24815 0.24920 Eigenvalues --- 0.25067 0.25127 0.25289 0.25671 0.25800 Eigenvalues --- 0.26252 0.27777 0.31317 0.32785 0.33696 Eigenvalues --- 0.34354 0.34662 0.35006 0.35102 0.35307 Eigenvalues --- 0.35379 0.35401 0.35477 0.35567 0.35693 Eigenvalues --- 0.35929 0.35981 0.36352 0.36792 0.38644 Eigenvalues --- 0.39229 0.39932 0.40581 0.41387 0.41916 Eigenvalues --- 0.42735 0.43138 0.44141 0.44355 0.44891 Eigenvalues --- 0.45399 0.45855 0.46026 0.46127 0.48500 Eigenvalues --- 0.48614 0.49595 0.50599 0.50734 0.51079 Eigenvalues --- 0.52207 0.53156 0.54078 0.54855 0.55259 Eigenvalues --- 0.58711 0.64740 1.25725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.95416921D-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: 0.35701 0.64299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003024 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 3.38794 0.00000 0.00000 -0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 -0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 -0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 0.00000 2.65519 R41 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 0.00000 2.65578 R43 2.70811 -0.00000 -0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 -0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.54984 -0.00000 -0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 0.00000 2.26219 A8 1.96591 0.00000 -0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 0.00000 -0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 0.00000 -0.00000 1.83184 A22 1.94659 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0.00728 D76 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00001 -0.00000 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 -0.00000 0.00000 0.00509 D79 -3.08460 0.00000 0.00005 -0.00000 0.00005 -3.08456 D80 0.05677 0.00000 0.00005 0.00000 0.00005 0.05682 D81 0.06738 0.00000 0.00005 -0.00000 0.00005 0.06743 D82 -3.07443 0.00000 0.00005 0.00000 0.00005 -3.07438 D83 -3.13927 -0.00000 0.00000 -0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00001 -0.00000 0.00001 0.00757 D85 0.00254 -0.00000 0.00000 -0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00001 -0.00000 0.00001 -3.13380 D87 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 -0.00000 0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 -0.00000 0.00000 -0.00000 3.13550 D94 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.485495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176978 5.324019 7.730577 2 9 0 -0.344253 7.440146 1.384536 3 9 0 2.915345 10.184019 4.809389 4 8 0 2.686189 5.923225 5.016101 5 1 0 1.735414 5.738935 4.989467 6 7 0 5.236109 6.059188 1.637511 7 7 0 4.965881 8.136667 2.516511 8 7 0 4.761267 7.181201 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245779 7.410739 1.445526 12 6 0 4.924334 5.954580 2.918371 13 6 0 4.394760 7.545823 4.820637 14 6 0 2.881730 7.326968 5.121205 15 6 0 1.988127 8.114300 4.089123 16 6 0 1.182032 7.417219 3.178972 17 6 0 0.432386 8.130329 2.249846 18 6 0 0.407825 9.530780 2.237804 19 6 0 1.238034 10.189708 3.119849 20 6 0 2.024331 9.510126 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745906 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077543 6.425054 12.172554 27 6 0 0.734503 6.900027 13.431546 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762348 9.173461 12.570023 30 6 0 1.104909 8.688513 11.315143 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871234 0.493520 33 1 0 4.804874 5.041992 3.483010 34 1 0 1.166305 6.335709 3.134649 35 1 0 -0.299567 10.040772 1.586731 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592160 4.604221 9.982737 38 1 0 1.201812 5.356301 12.037497 39 1 0 0.591692 6.210778 14.256184 40 1 0 0.638883 10.238805 12.729920 41 1 0 1.251235 9.371928 10.487420 42 1 0 4.648193 8.594793 4.955046 43 1 0 4.966110 6.936353 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722346 8 N 5.319719 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298890 5.590442 4.943438 4.638233 5.260904 12 C 5.576997 5.684854 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928551 8.468974 7.352169 7.245708 27 C 6.088152 12.107266 9.480626 8.693845 8.580131 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372954 8.116900 8.445528 8.379001 30 C 5.031726 10.113132 6.916578 7.058697 7.007976 31 C 8.225624 13.629194 10.574157 10.612582 10.509748 32 H 8.349446 5.898799 5.523277 5.657130 6.222069 33 H 5.002719 6.055431 5.636492 2.759668 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416056 10.964411 8.859379 7.198943 7.078550 39 H 6.773700 12.964052 10.508469 9.478857 9.348944 40 H 7.177346 11.726756 8.241365 9.072966 9.020301 41 H 4.984250 9.441390 5.972335 6.624800 6.607613 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266910 4.541336 4.596012 6.678351 13.789564 18 C 5.977008 4.774631 5.097620 6.925938 13.765795 19 C 5.936592 4.298353 4.646000 6.192456 12.976788 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792434 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404388 26 C 11.332019 10.549311 9.482367 3.731145 4.842262 27 C 12.651906 11.771654 10.750406 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216098 10.946129 10.139622 4.228817 3.520029 30 C 10.846046 9.624322 8.787640 2.840785 4.844833 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675830 6.109614 7.846291 14.431934 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177178 10.608856 9.457306 4.089598 5.640515 39 H 13.447099 12.675271 11.606787 5.838269 3.496379 40 H 12.713978 11.289625 10.589188 4.865103 3.502314 41 H 10.255454 8.880307 8.148340 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026419 3.610156 2.582516 1.401459 17 C 4.932899 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816436 25 C 10.440076 9.061154 7.016735 6.190188 7.090644 26 C 11.550537 10.032898 8.143140 7.334171 8.308103 27 C 12.817064 11.356734 9.378822 8.593872 9.504047 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122821 10.992620 8.711866 7.961546 8.634236 30 C 10.779093 9.621235 7.369360 6.586029 7.302408 31 C 14.461245 13.210605 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544330 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871108 38 H 11.522337 9.867804 8.189749 7.385171 8.449941 39 H 13.682594 12.140157 10.260371 9.483565 10.437555 40 H 12.512355 11.531963 9.160542 8.449954 8.999854 41 H 10.077623 9.080771 6.732669 5.969643 6.562229 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713990 24 C 6.612308 7.705744 8.076698 7.444527 6.350604 25 C 7.919042 8.924040 9.173559 8.481149 7.461416 26 C 9.048747 10.088821 10.430403 9.805602 8.779358 27 C 10.275361 11.253237 11.503367 10.835435 9.863219 28 C 10.512874 11.390699 11.470435 10.711318 9.816814 29 C 9.563073 10.378008 10.344473 9.516556 8.661262 30 C 8.235255 9.107330 9.142944 8.332716 7.410635 31 C 11.874681 12.704809 12.722644 11.944647 11.101134 32 H 5.080573 5.342144 5.606372 5.494555 5.187974 33 H 4.342710 5.493376 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095122 10.202224 10.681324 10.143352 9.077813 39 H 11.158343 12.159860 12.469871 11.843462 10.861277 40 H 9.973815 10.692066 10.518517 9.628856 8.861471 41 H 7.565652 8.370765 8.294139 7.412829 6.527031 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300453 6.650925 7.248800 8.696737 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187965 6.904095 5.071017 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561564 13.811925 14.033680 13.027211 11.697752 33 H 9.555838 10.908419 11.468519 10.769627 9.398360 34 H 9.038782 10.321385 10.698952 9.861151 8.512340 35 H 11.270735 12.297691 12.211103 11.068541 9.921852 36 H 6.274914 7.346565 7.334562 6.233373 4.932622 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339648 9.488954 9.597130 8.568694 7.281104 43 H 7.718101 8.967575 9.323444 8.503243 7.176478 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278541 3.877402 0.000000 35 H 13.419806 6.261020 7.391819 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179765 38 H 4.588183 12.562382 9.287632 8.956629 11.550624 39 H 2.678195 14.696079 11.626618 11.137069 13.265678 40 H 2.681361 13.367249 11.395951 10.372153 11.184389 41 H 4.606064 10.951517 8.968749 7.955443 9.059503 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790220 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222619 0.000000 39 H 8.349007 4.673790 2.454577 0.000000 40 H 6.552192 6.340686 4.963384 4.307750 0.000000 41 H 4.119612 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516248 10.423525 8.900900 43 H 3.316838 6.057359 7.686086 9.792408 9.029862 41 42 43 41 H 0.000000 42 H 6.538380 0.000000 43 H 6.659991 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698125243 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000042 0.000024 -0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3237 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.17D-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 0.000000153 -0.000000049 -0.000000132 2 9 -0.000000549 0.000000234 0.000000242 3 9 -0.000000304 0.000000130 0.000000060 4 8 -0.000000140 0.000000122 -0.000000147 5 1 -0.000000134 0.000000094 -0.000000061 6 7 -0.000000480 0.000000390 -0.000000393 7 7 -0.000000454 0.000000335 -0.000000250 8 7 -0.000000334 0.000000271 -0.000000277 9 7 0.000000183 -0.000000125 0.000000026 10 7 0.000000864 -0.000000585 0.000000299 11 6 -0.000000541 0.000000406 -0.000000320 12 6 -0.000000348 0.000000313 -0.000000374 13 6 -0.000000210 0.000000190 -0.000000226 14 6 -0.000000165 0.000000124 -0.000000081 15 6 -0.000000301 0.000000167 0.000000046 16 6 -0.000000360 0.000000179 0.000000098 17 6 -0.000000489 0.000000202 0.000000195 18 6 -0.000000527 0.000000214 0.000000289 19 6 -0.000000456 0.000000189 0.000000241 20 6 -0.000000339 0.000000159 0.000000131 21 6 -0.000000056 0.000000038 -0.000000018 22 6 0.000000083 -0.000000025 -0.000000025 23 6 0.000000312 -0.000000153 -0.000000078 24 6 0.000000307 -0.000000162 0.000000015 25 6 0.000000427 -0.000000263 0.000000071 26 6 0.000000567 -0.000000333 0.000000023 27 6 0.000000677 -0.000000456 0.000000096 28 6 0.000000655 -0.000000431 0.000000183 29 6 0.000000527 -0.000000337 0.000000191 30 6 0.000000412 -0.000000292 0.000000154 31 6 0.000000743 -0.000000482 0.000000345 32 1 -0.000000651 0.000000464 -0.000000315 33 1 -0.000000265 0.000000275 -0.000000407 34 1 -0.000000339 0.000000180 0.000000029 35 1 -0.000000609 0.000000223 0.000000384 36 1 -0.000000071 0.000000022 0.000000036 37 1 0.000000399 -0.000000196 -0.000000108 38 1 0.000000580 -0.000000319 -0.000000027 39 1 0.000000774 -0.000000468 0.000000091 40 1 0.000000499 -0.000000365 0.000000308 41 1 0.000000303 -0.000000231 0.000000196 42 1 -0.000000228 0.000000184 -0.000000194 43 1 -0.000000117 0.000000166 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000008 Search for a local minimum. Step number 37 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 37 DE= 6.37D-12 DEPred=-1.49D-11 R=-4.29D-01 Trust test=-4.29D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00362 0.00479 0.00571 0.00916 Eigenvalues --- 0.01232 0.01475 0.01478 0.01625 0.01735 Eigenvalues --- 0.01758 0.01783 0.01949 0.01985 0.02013 Eigenvalues --- 0.02019 0.02051 0.02084 0.02088 0.02126 Eigenvalues --- 0.02132 0.02136 0.02160 0.02167 0.02207 Eigenvalues --- 0.02251 0.02276 0.02311 0.02420 0.02443 Eigenvalues --- 0.02522 0.03640 0.04594 0.04816 0.05513 Eigenvalues --- 0.05687 0.06328 0.06477 0.07153 0.07656 Eigenvalues --- 0.07964 0.08003 0.09492 0.12761 0.13206 Eigenvalues --- 0.15405 0.15616 0.15753 0.15981 0.15989 Eigenvalues --- 0.16000 0.16003 0.16008 0.16026 0.16140 Eigenvalues --- 0.16311 0.17125 0.19182 0.19786 0.22028 Eigenvalues --- 0.22780 0.22844 0.23041 0.23612 0.23811 Eigenvalues --- 0.24015 0.24232 0.24450 0.24808 0.24917 Eigenvalues --- 0.25070 0.25127 0.25291 0.25662 0.25801 Eigenvalues --- 0.26272 0.27786 0.31318 0.32799 0.33704 Eigenvalues --- 0.34356 0.34672 0.35007 0.35102 0.35309 Eigenvalues --- 0.35381 0.35401 0.35477 0.35568 0.35689 Eigenvalues --- 0.35929 0.35980 0.36354 0.36804 0.38669 Eigenvalues --- 0.39246 0.39944 0.40539 0.41391 0.41916 Eigenvalues --- 0.42730 0.43109 0.44152 0.44373 0.44897 Eigenvalues --- 0.45364 0.45859 0.46027 0.46122 0.48487 Eigenvalues --- 0.48621 0.49627 0.50612 0.50740 0.51084 Eigenvalues --- 0.52207 0.53165 0.54114 0.54883 0.55224 Eigenvalues --- 0.58734 0.64775 1.25718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.16190667D-14. 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= 6.63305446D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000801 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19016 -0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 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0.12343 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87743 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 0.00000 0.00000 -0.00000 -0.00000 3.05657 D55 0.05696 -0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 0.00000 0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 -0.00000 -0.00000 0.06776 D62 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08456 -0.00000 0.00000 -0.00001 -0.00001 -3.08457 D80 0.05682 -0.00000 0.00000 -0.00001 -0.00001 0.05681 D81 0.06743 -0.00000 0.00000 -0.00001 -0.00001 0.06742 D82 -3.07438 -0.00000 0.00000 -0.00001 -0.00001 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.540712D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176982 5.324019 7.730578 2 9 0 -0.344254 7.440139 1.384537 3 9 0 2.915341 10.184019 4.809388 4 8 0 2.686192 5.923224 5.016102 5 1 0 1.735417 5.738933 4.989468 6 7 0 5.236110 6.059192 1.637510 7 7 0 4.965880 8.136671 2.516510 8 7 0 4.761267 7.181205 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174046 15.990752 11 6 0 5.245779 7.410743 1.445525 12 6 0 4.924336 5.954584 2.918371 13 6 0 4.394760 7.545825 4.820636 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417215 3.178972 17 6 0 0.432384 8.130324 2.249847 18 6 0 0.407821 9.530774 2.237804 19 6 0 1.238029 10.189704 3.119849 20 6 0 2.024328 9.510124 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077529 6.425053 12.172550 27 6 0 0.734489 6.900027 13.431543 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762362 9.173462 12.570026 30 6 0 1.104923 8.688514 11.315146 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470905 7.871239 0.493520 33 1 0 4.804877 5.041995 3.483009 34 1 0 1.166307 6.335706 3.134650 35 1 0 -0.299572 10.040765 1.586732 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592164 4.604221 9.982738 38 1 0 1.201786 5.356299 12.037492 39 1 0 0.591667 6.210777 14.256178 40 1 0 0.638908 10.238807 12.729926 41 1 0 1.251260 9.371930 10.487425 42 1 0 4.648192 8.594796 4.955046 43 1 0 4.966111 6.936357 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754257 5.697453 4.235026 4.857267 7 N 6.547936 5.473942 3.695082 4.042806 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777765 4.227816 4.255529 10 N 9.385756 14.711368 11.616468 11.772659 11.665333 11 C 7.298891 5.590442 4.943437 4.638234 5.260905 12 C 5.576998 5.684853 5.049765 3.067694 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928545 8.468975 7.352169 7.245706 27 C 6.088152 12.107260 9.480626 8.693845 8.580130 28 C 6.798244 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372958 8.116899 8.445528 8.379003 30 C 5.031726 10.113137 6.916576 7.058697 7.007978 31 C 8.225624 13.629193 10.574156 10.612583 10.509748 32 H 8.349447 5.898799 5.523276 5.657131 6.222070 33 H 5.002721 6.055429 5.636491 2.759667 3.489517 34 H 4.813265 2.562121 4.546799 2.453580 2.029870 35 H 8.131903 2.608857 4.554306 6.134290 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964400 8.859380 7.198943 7.078545 39 H 6.773701 12.964043 10.508470 9.478857 9.348942 40 H 7.177346 11.726764 8.241363 9.072966 9.020304 41 H 4.984250 9.441401 5.972333 6.624800 6.607617 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904147 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558866 3.367585 2.991168 4.689111 12.124308 16 C 4.544874 3.908194 3.598613 5.629369 12.991934 17 C 5.266909 4.541336 4.596012 6.678350 13.789564 18 C 5.977007 4.774631 5.097619 6.925938 13.765794 19 C 5.936591 4.298353 4.645999 6.192455 12.976788 20 C 5.276627 3.572545 3.634058 5.083585 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332022 10.549314 9.482371 3.731145 4.842262 27 C 12.651909 11.771657 10.750409 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216096 10.946126 10.139619 4.228816 3.520029 30 C 10.846044 9.624319 8.787637 2.840784 4.844834 31 C 14.470648 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345249 4.249980 3.708040 5.831785 13.223413 35 H 6.819038 5.675830 6.109614 7.846290 14.431933 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689552 3.348689 7.728853 38 H 11.177184 10.608862 9.457313 4.089598 5.640515 39 H 13.447104 12.675275 11.606791 5.838269 3.496379 40 H 12.713974 11.289620 10.589183 4.865102 3.502314 41 H 10.255450 8.880301 8.148335 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578790 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341167 5.800966 5.148469 4.392152 2.816230 19 C 5.156359 5.618335 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209602 5.656115 4.771184 5.907397 24 C 9.076757 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550540 10.032901 8.143144 7.334172 8.308101 27 C 12.817066 11.356737 9.378825 8.593873 9.504045 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122818 10.992618 8.711863 7.961545 8.634237 30 C 10.779091 9.621233 7.369357 6.586028 7.302409 31 C 14.461245 13.210606 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211947 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139044 6.764565 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522342 9.867811 8.189756 7.385173 8.449938 39 H 13.682598 12.140162 10.260376 9.483565 10.437552 40 H 12.512350 11.531959 9.160537 8.449953 8.999856 41 H 10.077618 9.080767 6.732663 5.969642 6.562232 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612308 7.705743 8.076697 7.444526 6.350603 25 C 7.919042 8.924039 9.173558 8.481148 7.461416 26 C 9.048743 10.088816 10.430398 9.805599 8.779357 27 C 10.275358 11.253232 11.503362 10.835431 9.863218 28 C 10.512873 11.390699 11.470435 10.711317 9.816813 29 C 9.563076 10.378012 10.344476 9.516557 8.661262 30 C 8.235258 9.107334 9.142948 8.332718 7.410636 31 C 11.874681 12.704808 12.722643 11.944646 11.101133 32 H 5.080574 5.342144 5.606372 5.494554 5.187973 33 H 4.342708 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705107 37 H 7.373762 8.577651 9.255139 8.855636 7.743025 38 H 9.095116 10.202215 10.681316 10.143346 9.077811 39 H 11.158338 12.159853 12.469864 11.843457 10.861274 40 H 9.973820 10.692072 10.518523 9.628860 8.861473 41 H 7.565658 8.370773 8.294147 7.412834 6.527033 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811927 14.033680 13.027209 11.697749 33 H 9.555842 10.908422 11.468520 10.769625 9.398358 34 H 9.038778 10.321382 10.698952 9.861154 8.512343 35 H 11.270729 12.297686 12.211102 11.068544 9.921856 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339652 9.488958 9.597129 8.568690 7.281099 43 H 7.718107 8.967580 9.323444 8.503239 7.176474 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877400 0.000000 35 H 13.419806 6.261019 7.391817 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526667 5.863209 37 H 6.619140 10.759335 7.263584 7.076418 10.179764 38 H 4.588183 12.562388 9.287639 8.956622 11.550614 39 H 2.678195 14.696083 11.626623 11.137064 13.265669 40 H 2.681361 13.367244 11.395948 10.372158 11.184397 41 H 4.606064 10.951512 8.968744 7.955449 9.059512 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516256 10.423531 8.900893 43 H 3.316838 6.057360 7.686096 9.792416 9.029856 41 42 43 41 H 0.000000 42 H 6.538372 0.000000 43 H 6.659982 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698297324 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000011 -0.000006 0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1954. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1954. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2168 392. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 4 cycles NFock= 4 Conv=0.33D-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 0.000000158 -0.000000053 -0.000000142 2 9 -0.000000528 0.000000253 0.000000265 3 9 -0.000000246 0.000000177 0.000000108 4 8 -0.000000155 0.000000134 -0.000000145 5 1 -0.000000117 0.000000095 -0.000000061 6 7 -0.000000484 0.000000384 -0.000000395 7 7 -0.000000454 0.000000315 -0.000000243 8 7 -0.000000341 0.000000287 -0.000000283 9 7 0.000000182 -0.000000105 0.000000034 10 7 0.000000855 -0.000000577 0.000000324 11 6 -0.000000539 0.000000421 -0.000000318 12 6 -0.000000343 0.000000311 -0.000000362 13 6 -0.000000209 0.000000179 -0.000000240 14 6 -0.000000145 0.000000113 -0.000000075 15 6 -0.000000323 0.000000130 0.000000033 16 6 -0.000000385 0.000000206 0.000000070 17 6 -0.000000470 0.000000209 0.000000213 18 6 -0.000000531 0.000000173 0.000000285 19 6 -0.000000482 0.000000203 0.000000204 20 6 -0.000000388 0.000000117 0.000000104 21 6 -0.000000052 0.000000031 -0.000000035 22 6 0.000000080 -0.000000033 -0.000000034 23 6 0.000000308 -0.000000164 -0.000000065 24 6 0.000000307 -0.000000175 -0.000000002 25 6 0.000000429 -0.000000269 0.000000084 26 6 0.000000555 -0.000000331 0.000000078 27 6 0.000000672 -0.000000346 0.000000122 28 6 0.000000648 -0.000000425 0.000000216 29 6 0.000000499 -0.000000401 0.000000282 30 6 0.000000398 -0.000000257 0.000000189 31 6 0.000000795 -0.000000552 0.000000156 32 1 -0.000000650 0.000000465 -0.000000317 33 1 -0.000000264 0.000000273 -0.000000407 34 1 -0.000000336 0.000000195 0.000000034 35 1 -0.000000600 0.000000220 0.000000395 36 1 -0.000000068 0.000000032 0.000000036 37 1 0.000000399 -0.000000194 -0.000000108 38 1 0.000000591 -0.000000320 -0.000000032 39 1 0.000000787 -0.000000454 0.000000063 40 1 0.000000498 -0.000000390 0.000000292 41 1 0.000000298 -0.000000230 0.000000182 42 1 -0.000000225 0.000000185 -0.000000192 43 1 -0.000000122 0.000000169 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000015 Search for a local minimum. Step number 38 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 38 Trust test= 0.00D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00371 0.00479 0.00568 0.00911 Eigenvalues --- 0.01231 0.01475 0.01478 0.01625 0.01735 Eigenvalues --- 0.01758 0.01787 0.01949 0.01975 0.02012 Eigenvalues --- 0.02019 0.02052 0.02083 0.02088 0.02126 Eigenvalues --- 0.02132 0.02138 0.02159 0.02167 0.02213 Eigenvalues --- 0.02251 0.02277 0.02313 0.02420 0.02443 Eigenvalues --- 0.02521 0.03645 0.04594 0.04818 0.05512 Eigenvalues --- 0.05688 0.06304 0.06471 0.07141 0.07659 Eigenvalues --- 0.07963 0.08003 0.09486 0.12759 0.13208 Eigenvalues --- 0.15394 0.15620 0.15747 0.15980 0.15988 Eigenvalues --- 0.15999 0.16003 0.16008 0.16027 0.16140 Eigenvalues --- 0.16305 0.17140 0.19196 0.19771 0.22025 Eigenvalues --- 0.22782 0.22810 0.23039 0.23606 0.23808 Eigenvalues --- 0.24016 0.24237 0.24450 0.24795 0.24916 Eigenvalues --- 0.25067 0.25126 0.25291 0.25668 0.25802 Eigenvalues --- 0.26254 0.27799 0.31308 0.32781 0.33699 Eigenvalues --- 0.34353 0.34664 0.35009 0.35105 0.35307 Eigenvalues --- 0.35380 0.35402 0.35476 0.35568 0.35692 Eigenvalues --- 0.35930 0.35980 0.36330 0.36777 0.38650 Eigenvalues --- 0.39249 0.39906 0.40561 0.41387 0.41915 Eigenvalues --- 0.42742 0.43074 0.44140 0.44351 0.44896 Eigenvalues --- 0.45383 0.45860 0.46028 0.46122 0.48483 Eigenvalues --- 0.48611 0.49620 0.50607 0.50752 0.51090 Eigenvalues --- 0.52210 0.53175 0.54068 0.54855 0.55112 Eigenvalues --- 0.58716 0.64745 1.25707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.62012758D-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= 6.72424405D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 -0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 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0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08734 0.00000 0.00000 0.00000 0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D29 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D30 1.12468 -0.00000 0.00000 -0.00000 -0.00000 1.12468 D31 -0.97824 -0.00000 0.00000 -0.00000 -0.00000 -0.97824 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06661 0.00000 0.00000 -0.00000 -0.00000 -3.06661 D34 1.11365 -0.00000 0.00000 -0.00000 -0.00000 1.11365 D35 -0.95204 0.00000 0.00000 -0.00000 -0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 -0.00000 -0.00000 -0.98337 D37 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08629 D38 1.13120 0.00000 0.00000 -0.00000 -0.00000 1.13120 D39 -0.04854 0.00000 0.00000 0.00000 0.00000 -0.04854 D40 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 0.00000 0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 0.00000 0.00000 -1.10063 D43 -2.18762 0.00000 0.00000 0.00000 0.00000 -2.18762 D44 1.01031 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0.00000 0.00000 0.00005 0.00005 0.06747 D82 -3.07439 0.00000 0.00000 0.00005 0.00005 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.282636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324019 7.730575 2 9 0 -0.344251 7.440163 1.384532 3 9 0 2.915356 10.184018 4.809391 4 8 0 2.686181 5.923225 5.016099 5 1 0 1.735404 5.738939 4.989465 6 7 0 5.236105 6.059178 1.637513 7 7 0 4.965885 8.136658 2.516513 8 7 0 4.761265 7.181193 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067844 9.174041 15.990753 11 6 0 5.245781 7.410729 1.445528 12 6 0 4.924328 5.954571 2.918373 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182032 7.417228 3.178970 17 6 0 0.432390 8.130342 2.249843 18 6 0 0.407836 9.530793 2.237802 19 6 0 1.238047 10.189716 3.119849 20 6 0 2.024339 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183978 7.111989 7.598934 23 6 0 1.745898 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077580 6.425056 12.172562 27 6 0 0.734541 6.900029 13.431555 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762312 9.173457 12.570016 30 6 0 1.104872 8.688511 11.315135 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470912 7.871223 0.493523 33 1 0 4.804864 5.041983 3.483011 34 1 0 1.166300 6.335718 3.134647 35 1 0 -0.299553 10.040789 1.586729 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592147 4.604222 9.982734 38 1 0 1.201882 5.356307 12.037513 39 1 0 0.591760 6.210781 14.256199 40 1 0 0.638817 10.238799 12.729907 41 1 0 1.251170 9.371923 10.487405 42 1 0 4.648196 8.594785 4.955048 43 1 0 4.966105 6.936343 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754259 5.697455 4.235026 4.857267 7 N 6.547933 5.473941 3.695084 4.042805 4.722346 8 N 5.319717 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703123 4.777766 4.227816 4.255529 10 N 9.385755 14.711371 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638232 5.260905 12 C 5.576994 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649359 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616451 6.110572 4.933669 4.883936 25 C 4.012792 9.845780 7.107445 6.396317 6.323454 26 C 4.706611 10.928570 8.468973 7.352169 7.245714 27 C 6.088151 12.107283 9.480625 8.693845 8.580136 28 C 6.798244 12.317182 9.330748 9.185171 9.089407 29 C 6.343470 11.372943 8.116904 8.445527 8.378995 30 C 5.031726 10.113120 6.916581 7.058696 7.007970 31 C 8.225623 13.629197 10.574159 10.612582 10.509747 32 H 8.349444 5.898799 5.523278 5.657130 6.222069 33 H 5.002717 6.055433 5.636492 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453579 2.029871 35 H 8.131907 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258579 7.723244 5.253965 5.122581 38 H 4.416056 10.964441 8.859375 7.198943 7.078561 39 H 6.773700 12.964078 10.508468 9.478858 9.348953 40 H 7.177345 11.726735 8.241371 9.072965 9.020292 41 H 4.984250 9.441365 5.972341 6.624799 6.607602 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904143 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689113 12.124310 16 C 4.544876 3.908194 3.598613 5.629371 12.991935 17 C 5.266911 4.541336 4.596013 6.678353 13.789567 18 C 5.977009 4.774631 5.097620 6.925940 13.765799 19 C 5.936593 4.298353 4.646000 6.192458 12.976792 20 C 5.276629 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844113 2.312913 7.792433 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332010 10.549303 9.482358 3.731144 4.842262 27 C 12.651899 11.771647 10.750398 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216103 10.946136 10.139628 4.228818 3.520029 30 C 10.846052 9.624329 8.787647 2.840786 4.844833 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249979 3.708040 5.831786 13.223414 35 H 6.819040 5.675830 6.109615 7.846293 14.431939 36 H 6.330983 4.816760 4.216972 2.561370 9.748716 37 H 9.221608 8.922145 7.689549 3.348689 7.728849 38 H 11.177163 10.608841 9.457289 4.089596 5.640516 39 H 13.447088 12.675260 11.606774 5.838268 3.496379 40 H 12.713988 11.289638 10.589200 4.865105 3.502313 41 H 10.255466 8.880322 8.148355 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800969 5.148469 4.392152 2.816230 19 C 5.156361 5.618338 4.455079 3.860369 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550529 10.032888 8.143130 7.334170 8.308108 27 C 12.817057 11.356725 9.378813 8.593871 9.504052 28 C 13.086505 11.800913 9.638316 8.875975 9.655151 29 C 12.122827 10.992625 8.711874 7.961548 8.634234 30 C 10.779100 9.621241 7.369369 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764568 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871110 38 H 11.522322 9.867788 8.189731 7.385168 8.449950 39 H 13.682583 12.140144 10.260357 9.483563 10.437562 40 H 12.512366 11.531973 9.160556 8.449957 8.999849 41 H 10.077636 9.080784 6.732687 5.969647 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516284 4.321196 23 C 6.512957 7.711422 8.311479 7.842808 6.713992 24 C 6.612311 7.705747 8.076701 7.444530 6.350605 25 C 7.919045 8.924043 9.173563 8.481152 7.461418 26 C 9.048758 10.088836 10.430418 9.805613 8.779364 27 C 10.275371 11.253250 11.503381 10.835444 9.863225 28 C 10.512876 11.390702 11.470439 10.711322 9.816816 29 C 9.563067 10.378000 10.344466 9.516552 8.661261 30 C 8.235248 9.107321 9.142936 8.332711 7.410633 31 C 11.874683 12.704812 12.722648 11.944651 11.101136 32 H 5.080574 5.342144 5.606373 5.494556 5.187975 33 H 4.342711 5.493377 6.405764 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095140 10.202248 10.681347 10.143367 9.077820 39 H 11.158358 12.159881 12.469891 11.843476 10.861284 40 H 9.973803 10.692050 10.518502 9.628847 8.861468 41 H 7.565636 8.370744 8.294119 7.412817 6.527025 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650921 7.248797 8.696735 34 H 3.901321 4.644150 6.322356 6.649233 8.022107 35 H 6.056277 7.133890 9.250816 8.982449 10.017719 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133695 5.936092 7.128257 43 H 2.765434 3.474371 5.223346 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033680 13.027218 11.697758 33 H 9.555827 10.908410 11.468517 10.769631 9.398365 34 H 9.038793 10.321395 10.698953 9.861144 8.512332 35 H 11.270753 12.297708 12.211108 11.068532 9.921842 36 H 6.274913 7.346564 7.334563 6.233376 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339636 9.488945 9.597130 8.568704 7.281115 43 H 7.718084 8.967561 9.323442 8.503253 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088311 5.278541 3.877403 0.000000 35 H 13.419811 6.261020 7.391820 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526667 5.863208 37 H 6.619137 10.759333 7.263580 7.076421 10.179769 38 H 4.588183 12.562369 9.287614 8.956648 11.550652 39 H 2.678195 14.696069 11.626604 11.137084 13.265703 40 H 2.681361 13.367260 11.395961 10.372140 11.184371 41 H 4.606064 10.951530 8.968760 7.955426 9.059479 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552197 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516227 10.423510 8.900917 43 H 3.316838 6.057357 7.686058 9.792387 9.029881 41 42 43 41 H 0.000000 42 H 6.538402 0.000000 43 H 6.660015 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697517767 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000040 0.000023 -0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1798 1297. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2528 1738. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 4 cycles NFock= 4 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 0.000000161 -0.000000054 -0.000000166 2 9 -0.000000556 0.000000226 0.000000231 3 9 -0.000000332 0.000000101 0.000000033 4 8 -0.000000096 0.000000124 -0.000000150 5 1 -0.000000179 0.000000085 -0.000000060 6 7 -0.000000459 0.000000408 -0.000000428 7 7 -0.000000456 0.000000329 -0.000000255 8 7 -0.000000313 0.000000279 -0.000000301 9 7 0.000000183 -0.000000047 0.000000003 10 7 0.000000863 -0.000000574 0.000000326 11 6 -0.000000554 0.000000399 -0.000000311 12 6 -0.000000365 0.000000329 -0.000000354 13 6 -0.000000244 0.000000177 -0.000000221 14 6 -0.000000172 0.000000182 -0.000000145 15 6 -0.000000294 0.000000160 0.000000050 16 6 -0.000000339 0.000000170 0.000000117 17 6 -0.000000477 0.000000304 0.000000201 18 6 -0.000000444 0.000000367 0.000000376 19 6 -0.000000503 -0.000000167 0.000000211 20 6 -0.000000368 0.000000316 0.000000082 21 6 -0.000000032 0.000000040 -0.000000090 22 6 0.000000071 -0.000000063 0.000000016 23 6 0.000000313 -0.000000165 -0.000000068 24 6 0.000000298 -0.000000206 0.000000099 25 6 0.000000421 -0.000000239 0.000000066 26 6 0.000000569 -0.000000337 0.000000006 27 6 0.000000666 -0.000000460 0.000000103 28 6 0.000000654 -0.000000429 0.000000203 29 6 0.000000535 -0.000000317 0.000000198 30 6 0.000000424 -0.000000311 0.000000133 31 6 0.000000738 -0.000000488 0.000000329 32 1 -0.000000652 0.000000457 -0.000000309 33 1 -0.000000266 0.000000264 -0.000000397 34 1 -0.000000348 0.000000165 0.000000027 35 1 -0.000000591 0.000000190 0.000000408 36 1 -0.000000079 0.000000057 0.000000055 37 1 0.000000397 -0.000000228 -0.000000093 38 1 0.000000570 -0.000000337 -0.000000033 39 1 0.000000767 -0.000000477 0.000000099 40 1 0.000000505 -0.000000354 0.000000311 41 1 0.000000313 -0.000000221 0.000000189 42 1 -0.000000226 0.000000193 -0.000000191 43 1 -0.000000100 0.000000154 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000032 Search for a local minimum. Step number 39 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 39 DE= 7.28D-12 DEPred=-3.28D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00377 0.00477 0.00570 0.00914 Eigenvalues --- 0.01234 0.01474 0.01478 0.01625 0.01735 Eigenvalues --- 0.01758 0.01783 0.01948 0.01982 0.02013 Eigenvalues --- 0.02019 0.02049 0.02084 0.02088 0.02126 Eigenvalues --- 0.02132 0.02134 0.02160 0.02167 0.02204 Eigenvalues --- 0.02250 0.02276 0.02312 0.02420 0.02443 Eigenvalues --- 0.02523 0.03646 0.04596 0.04816 0.05512 Eigenvalues --- 0.05694 0.06318 0.06480 0.07155 0.07670 Eigenvalues --- 0.07964 0.08003 0.09490 0.12754 0.13174 Eigenvalues --- 0.15404 0.15608 0.15750 0.15984 0.15989 Eigenvalues --- 0.15999 0.16002 0.16008 0.16026 0.16138 Eigenvalues --- 0.16315 0.17115 0.19215 0.19749 0.22027 Eigenvalues --- 0.22781 0.22841 0.23043 0.23597 0.23803 Eigenvalues --- 0.24007 0.24241 0.24458 0.24781 0.24913 Eigenvalues --- 0.25071 0.25128 0.25296 0.25663 0.25803 Eigenvalues --- 0.26267 0.27806 0.31308 0.32816 0.33705 Eigenvalues --- 0.34351 0.34673 0.35013 0.35108 0.35309 Eigenvalues --- 0.35381 0.35402 0.35476 0.35568 0.35687 Eigenvalues --- 0.35926 0.35977 0.36309 0.36786 0.38665 Eigenvalues --- 0.39261 0.39908 0.40516 0.41394 0.41914 Eigenvalues --- 0.42705 0.43042 0.44137 0.44388 0.44906 Eigenvalues --- 0.45349 0.45843 0.46025 0.46104 0.48485 Eigenvalues --- 0.48648 0.49644 0.50609 0.50745 0.51115 Eigenvalues --- 0.52229 0.53190 0.53948 0.54860 0.55082 Eigenvalues --- 0.58732 0.64766 1.25705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.03494102D-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= 6.31101075D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005434 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85543 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 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0.12343 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87742 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 0.00000 0.00000 0.00000 0.00000 3.05657 D55 0.05696 0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 0.00000 0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 0.00000 0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 -0.00000 -0.00000 0.06776 D62 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00009 -0.00009 -3.08461 D80 0.05685 -0.00000 0.00000 -0.00008 -0.00008 0.05677 D81 0.06747 -0.00000 0.00000 -0.00009 -0.00009 0.06738 D82 -3.07434 -0.00000 0.00000 -0.00009 -0.00009 -3.07443 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13551 D94 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.090655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176991 5.324018 7.730581 2 9 0 -0.344251 7.440117 1.384535 3 9 0 2.915325 10.184019 4.809386 4 8 0 2.686199 5.923223 5.016104 5 1 0 1.735425 5.738927 4.989470 6 7 0 5.236114 6.059208 1.637508 7 7 0 4.965879 8.136684 2.516512 8 7 0 4.761268 7.181215 3.467743 9 7 0 1.865144 7.709361 8.759099 10 7 0 -0.067840 9.174050 15.990752 11 6 0 5.245779 7.410759 1.445526 12 6 0 4.924338 5.954596 2.918368 13 6 0 4.394759 7.545833 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988123 8.114292 4.089122 16 6 0 1.182034 7.417204 3.178971 17 6 0 0.432383 8.130308 2.249844 18 6 0 0.407811 9.530757 2.237800 19 6 0 1.238014 10.189692 3.119846 20 6 0 2.024316 9.510118 4.007807 21 6 0 2.527476 7.837071 6.468330 22 6 0 2.183986 7.111988 7.598936 23 6 0 1.745916 5.482401 9.372287 24 6 0 1.628208 6.826043 9.749671 25 6 0 1.266182 7.309284 11.096833 26 6 0 1.077485 6.425050 12.172542 27 6 0 0.734446 6.900025 13.431534 28 6 0 0.573812 8.280424 13.638679 29 6 0 0.762408 9.173466 12.570037 30 6 0 1.104967 8.688518 11.315157 31 6 0 0.219769 8.774278 14.936544 32 1 0 5.470906 7.871257 0.493521 33 1 0 4.804882 5.042007 3.483004 34 1 0 1.166315 6.335694 3.134650 35 1 0 -0.299585 10.040744 1.586728 36 1 0 2.528189 8.913195 6.597672 37 1 0 1.592179 4.604219 9.982741 38 1 0 1.201704 5.356293 12.037475 39 1 0 0.591589 6.210773 14.256161 40 1 0 0.638988 10.238815 12.729943 41 1 0 1.251337 9.371935 10.487443 42 1 0 4.648186 8.594805 4.955047 43 1 0 4.966114 6.936366 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857425 5.754248 5.697450 4.235028 4.857268 7 N 6.547938 5.473943 3.695081 4.042809 4.722350 8 N 5.319723 5.520245 3.771516 2.878519 3.681246 9 N 2.616287 7.703124 4.777765 4.227817 4.255530 10 N 9.385758 14.711374 11.616465 11.772660 11.665335 11 C 7.298895 5.590440 4.943434 4.638237 5.260908 12 C 5.577001 5.684844 5.049762 3.067694 3.808562 13 C 4.280506 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479392 2.552810 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115092 4.195605 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615941 2.380746 4.888332 4.853063 20 C 5.604086 4.095921 1.374979 3.784252 3.907557 21 C 2.833999 5.852296 2.900118 2.407689 2.686369 22 C 1.792823 6.717026 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883936 25 C 4.012792 9.845778 7.107444 6.396317 6.323455 26 C 4.706613 10.928531 8.468977 7.352169 7.245700 27 C 6.088153 12.107249 9.480627 8.693846 8.580125 28 C 6.798245 12.317183 9.330743 9.185171 9.089409 29 C 6.343471 11.372979 8.116894 8.445529 8.379010 30 C 5.031727 10.113159 6.916572 7.058698 7.007986 31 C 8.225626 13.629199 10.574153 10.612583 10.509750 32 H 8.349451 5.898799 5.523273 5.657135 6.222074 33 H 5.002724 6.055417 5.636488 2.759665 3.489513 34 H 4.813266 2.562120 4.546799 2.453579 2.029871 35 H 8.131903 2.608857 4.554305 6.134289 5.850261 36 H 3.780081 6.131694 2.227742 3.386186 3.645650 37 H 2.435640 9.258576 7.723243 5.253964 5.122581 38 H 4.416058 10.964371 8.859385 7.198944 7.078534 39 H 6.773701 12.964021 10.508472 9.478857 9.348933 40 H 7.177347 11.726797 8.241356 9.072967 9.020315 41 H 4.984250 9.441439 5.972325 6.624801 6.607631 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904149 6.752719 3.907101 2.546309 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615690 14.421151 13.568987 7.627486 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585485 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448308 4.683714 12.138260 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558862 3.367586 2.991166 4.689113 12.124309 16 C 4.544868 3.908195 3.598610 5.629371 12.991937 17 C 5.266901 4.541337 4.596009 6.678353 13.789567 18 C 5.976999 4.774632 5.097616 6.925940 13.765797 19 C 5.936584 4.298352 4.645996 6.192456 12.976788 20 C 5.276622 3.572544 3.634055 5.083585 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505351 8.025897 6.844118 2.312913 7.792437 24 C 8.911353 8.073191 7.028857 1.348192 6.880465 25 C 10.334499 9.380525 8.392558 2.446184 5.404389 26 C 11.332033 10.549323 9.482381 3.731146 4.842262 27 C 12.651918 11.771663 10.750418 4.874952 3.516312 28 C 13.065181 11.958825 11.054003 5.079759 2.596639 29 C 12.216089 10.946115 10.139610 4.228815 3.520029 30 C 10.846037 9.624308 8.787627 2.840783 4.844834 31 C 14.470649 13.311246 12.437702 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508759 33 H 2.150934 3.246083 2.139708 6.602576 14.044962 34 H 4.345244 4.249982 3.708038 5.831788 13.223418 35 H 6.819029 5.675830 6.109611 7.846293 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748711 37 H 9.221615 8.922149 7.689553 3.348689 7.728856 38 H 11.177203 10.608880 9.457332 4.089601 5.640515 39 H 13.447118 12.675287 11.606805 5.838270 3.496379 40 H 12.713961 11.289602 10.589167 4.865100 3.502314 41 H 10.255435 8.880282 8.148315 2.475496 5.662667 42 H 4.216750 2.501451 2.055017 4.795846 12.015124 43 H 3.994597 3.239327 2.082121 4.546575 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302747 1.558043 0.000000 15 C 4.253925 3.828356 2.578790 1.575947 0.000000 16 C 4.418020 4.026410 3.610155 2.582516 1.401459 17 C 4.932896 5.035704 4.759308 3.858675 2.409051 18 C 5.341164 5.800959 5.148469 4.392151 2.816230 19 C 5.156355 5.618329 4.455079 3.860367 2.410280 20 C 4.620651 4.715797 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576966 2.583063 3.655376 23 C 8.877001 7.209605 5.656115 4.771184 5.907398 24 C 9.076759 7.634828 5.698007 4.821301 5.816437 25 C 10.440077 9.061157 7.016736 6.190188 7.090645 26 C 11.550549 10.032913 8.143155 7.334174 8.308097 27 C 12.817074 11.356747 9.378833 8.593875 9.504042 28 C 13.086504 11.800916 9.638316 8.875975 9.655150 29 C 12.122809 10.992611 8.711852 7.961544 8.634243 30 C 10.779082 9.621226 7.369345 6.586026 7.302416 31 C 14.461243 13.210607 11.012320 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868206 3.406356 4.211940 34 H 4.544330 3.783485 3.837948 2.805651 2.179403 35 H 6.139040 6.764557 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687516 37 H 9.701006 7.926675 6.569237 5.719339 6.871109 38 H 11.522360 9.867831 8.189777 7.385177 8.449931 39 H 13.682611 12.140177 10.260390 9.483568 10.437546 40 H 12.512334 11.531946 9.160519 8.449950 8.999865 41 H 10.077601 9.080751 6.732640 5.969638 6.562243 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785934 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773684 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366955 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542374 5.719954 6.143861 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842804 6.713990 24 C 6.612310 7.705745 8.076698 7.444526 6.350604 25 C 7.919044 8.924041 9.173560 8.481148 7.461416 26 C 9.048735 10.088805 10.430387 9.805591 8.779353 27 C 10.275352 11.253223 11.503352 10.835424 9.863214 28 C 10.512876 11.390702 11.470437 10.711317 9.816813 29 C 9.563088 10.378028 10.344491 9.516566 8.661266 30 C 8.235271 9.107352 9.142964 8.332727 7.410640 31 C 11.874684 12.704812 12.722645 11.944646 11.101133 32 H 5.080573 5.342143 5.606369 5.494551 5.187971 33 H 4.342698 5.493363 6.405751 6.273205 5.288760 34 H 1.082532 2.131238 3.404129 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889675 4.887317 3.922916 2.705107 37 H 7.373764 8.577653 9.255140 8.855636 7.743025 38 H 9.095100 10.202193 10.681294 10.143332 9.077804 39 H 11.158326 12.159836 12.469846 11.843445 10.861269 40 H 9.973839 10.692098 10.518548 9.628875 8.861479 41 H 7.565682 8.370804 8.294177 7.412853 6.527042 42 H 4.068833 5.030594 5.122521 4.188186 2.935942 43 H 4.478333 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819460 2.447904 0.000000 24 C 3.549375 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052628 4.755428 3.029326 2.516822 1.405214 27 C 7.251153 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234965 4.283848 2.807752 29 C 6.490935 5.566185 4.981652 3.770208 2.428847 30 C 5.122521 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642781 5.716902 4.240822 32 H 6.660577 7.865574 9.920416 10.076463 11.420408 33 H 4.680933 5.300454 6.650930 7.248804 8.696742 34 H 3.901323 4.644151 6.322354 6.649233 8.022107 35 H 6.056277 7.133890 9.250811 8.982446 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239175 4.873189 2.723105 2.752475 2.168672 39 H 8.187968 6.904097 5.071018 4.664931 3.412207 40 H 6.967249 6.204136 5.926434 4.637627 3.412122 41 H 4.487494 3.784265 4.076353 2.677294 2.150838 42 H 2.713226 3.906555 6.133697 5.936093 7.128256 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561575 13.811934 14.033678 13.027199 11.697740 33 H 9.555855 10.908434 11.468523 10.769620 9.398352 34 H 9.038770 10.321376 10.698956 9.861167 8.512358 35 H 11.270715 12.297673 12.211105 11.068562 9.921875 36 H 6.274917 7.346567 7.334560 6.233367 4.932616 37 H 2.894056 4.230910 5.283695 5.316074 4.323679 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339662 9.488966 9.597125 8.568674 7.281083 43 H 7.718123 8.967594 9.323444 8.503225 7.176459 31 32 33 34 35 31 C 0.000000 32 H 15.394505 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088314 5.278543 3.877389 0.000000 35 H 13.419808 6.261017 7.391807 4.274613 0.000000 36 H 8.653606 6.856082 5.465399 4.526669 5.863210 37 H 6.619144 10.759338 7.263587 7.076420 10.179765 38 H 4.588183 12.562404 9.287661 8.956605 11.550588 39 H 2.678195 14.696094 11.626640 11.137052 13.265648 40 H 2.681361 13.367228 11.395937 10.372178 11.184427 41 H 4.606064 10.951496 8.968730 7.955473 9.059547 42 H 10.921234 4.594083 3.848875 4.532202 6.157658 43 H 10.699451 5.142673 2.790223 4.529263 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633444 2.222615 0.000000 39 H 8.349010 4.673790 2.454576 0.000000 40 H 6.552183 6.340691 4.963384 4.307750 0.000000 41 H 4.119601 4.806455 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516277 10.423546 8.900868 43 H 3.316840 6.057361 7.686127 9.792438 9.029832 41 42 43 41 H 0.000000 42 H 6.538342 0.000000 43 H 6.659952 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698555743 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000075 -0.000044 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2697 594. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.57D-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 0.000000204 -0.000000066 -0.000000245 2 9 -0.000000535 0.000000248 0.000000270 3 9 -0.000000158 0.000000228 0.000000192 4 8 -0.000000332 0.000000171 -0.000000152 5 1 0.000000071 0.000000114 -0.000000055 6 7 -0.000000546 0.000000382 -0.000000333 7 7 -0.000000465 0.000000303 -0.000000209 8 7 -0.000000389 0.000000310 -0.000000249 9 7 0.000000186 -0.000000193 0.000000012 10 7 0.000000841 -0.000000574 0.000000336 11 6 -0.000000491 0.000000405 -0.000000374 12 6 -0.000000284 0.000000258 -0.000000377 13 6 -0.000000172 0.000000200 -0.000000270 14 6 -0.000000018 -0.000000085 0.000000072 15 6 -0.000000392 0.000000374 0.000000008 16 6 -0.000000423 0.000000158 0.000000074 17 6 -0.000000484 0.000000046 0.000000163 18 6 -0.000000603 0.000000175 0.000000216 19 6 -0.000000328 0.000000375 0.000000326 20 6 -0.000000520 -0.000000049 0.000000012 21 6 -0.000000107 0.000000062 0.000000080 22 6 0.000000071 0.000000050 -0.000000100 23 6 0.000000272 -0.000000172 0.000000055 24 6 0.000000317 -0.000000067 -0.000000156 25 6 0.000000431 -0.000000292 0.000000130 26 6 0.000000552 -0.000000341 0.000000090 27 6 0.000000696 -0.000000429 0.000000129 28 6 0.000000636 -0.000000385 0.000000234 29 6 0.000000494 -0.000000386 0.000000204 30 6 0.000000392 -0.000000218 0.000000205 31 6 0.000000810 -0.000000557 0.000000156 32 1 -0.000000657 0.000000479 -0.000000307 33 1 -0.000000254 0.000000304 -0.000000431 34 1 -0.000000319 0.000000230 0.000000038 35 1 -0.000000627 0.000000231 0.000000373 36 1 -0.000000036 -0.000000045 -0.000000004 37 1 0.000000400 -0.000000185 -0.000000105 38 1 0.000000601 -0.000000291 -0.000000024 39 1 0.000000792 -0.000000436 0.000000054 40 1 0.000000494 -0.000000415 0.000000292 41 1 0.000000284 -0.000000260 0.000000206 42 1 -0.000000223 0.000000141 -0.000000197 43 1 -0.000000180 0.000000201 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000841 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000044 Search for a local minimum. Step number 40 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 40 DE= 2.09D-11 DEPred=-1.09D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00351 0.00461 0.00538 0.00900 Eigenvalues --- 0.01223 0.01476 0.01482 0.01626 0.01735 Eigenvalues --- 0.01758 0.01791 0.01950 0.01979 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02143 0.02160 0.02167 0.02221 Eigenvalues --- 0.02253 0.02287 0.02326 0.02420 0.02444 Eigenvalues --- 0.02520 0.03652 0.04591 0.04824 0.05507 Eigenvalues --- 0.05670 0.06300 0.06475 0.07154 0.07664 Eigenvalues --- 0.07894 0.08003 0.09482 0.12722 0.13209 Eigenvalues --- 0.15399 0.15658 0.15754 0.15984 0.15989 Eigenvalues --- 0.16000 0.16003 0.16008 0.16040 0.16146 Eigenvalues --- 0.16311 0.17088 0.19223 0.19793 0.22026 Eigenvalues --- 0.22803 0.22806 0.23047 0.23606 0.23798 Eigenvalues --- 0.24025 0.24238 0.24476 0.24854 0.24924 Eigenvalues --- 0.25078 0.25127 0.25293 0.25658 0.25797 Eigenvalues --- 0.26222 0.27808 0.31294 0.32822 0.33659 Eigenvalues --- 0.34354 0.34645 0.35013 0.35109 0.35306 Eigenvalues --- 0.35381 0.35403 0.35468 0.35568 0.35691 Eigenvalues --- 0.35917 0.35968 0.36302 0.36749 0.38653 Eigenvalues --- 0.39260 0.39849 0.40534 0.41385 0.41914 Eigenvalues --- 0.42819 0.43134 0.44121 0.44504 0.44901 Eigenvalues --- 0.45490 0.45870 0.46026 0.46110 0.48597 Eigenvalues --- 0.48665 0.49642 0.50607 0.50747 0.51155 Eigenvalues --- 0.52229 0.53104 0.54069 0.54737 0.55018 Eigenvalues --- 0.58715 0.64726 1.25712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.33793687D-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: 0.40582 0.59418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003232 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 -0.00000 -0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.404711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176979 5.324019 7.730577 2 9 0 -0.344255 7.440145 1.384538 3 9 0 2.915346 10.184018 4.809389 4 8 0 2.686190 5.923224 5.016101 5 1 0 1.735415 5.738934 4.989468 6 7 0 5.236109 6.059189 1.637510 7 7 0 4.965881 8.136668 2.516510 8 7 0 4.761267 7.181202 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067846 9.174045 15.990751 11 6 0 5.245778 7.410740 1.445525 12 6 0 4.924334 5.954581 2.918370 13 6 0 4.394761 7.545823 4.820636 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988128 8.114299 4.089123 16 6 0 1.182032 7.417218 3.178973 17 6 0 0.432385 8.130329 2.249847 18 6 0 0.407824 9.530779 2.237805 19 6 0 1.238034 10.189707 3.119850 20 6 0 2.024331 9.510126 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745906 5.482402 9.372284 24 6 0 1.628205 6.826044 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077541 6.425054 12.172553 27 6 0 0.734500 6.900028 13.431546 28 6 0 0.573808 8.280422 13.638678 29 6 0 0.762349 9.173461 12.570023 30 6 0 1.104910 8.688513 11.315143 31 6 0 0.219764 8.774274 14.936543 32 1 0 5.470905 7.871235 0.493519 33 1 0 4.804875 5.041992 3.483008 34 1 0 1.166304 6.335709 3.134651 35 1 0 -0.299568 10.040772 1.586734 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592160 4.604220 9.982737 38 1 0 1.201809 5.356301 12.037497 39 1 0 0.591688 6.210778 14.256183 40 1 0 0.638885 10.238805 12.729920 41 1 0 1.251238 9.371928 10.487420 42 1 0 4.648194 8.594793 4.955046 43 1 0 4.966111 6.936353 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754259 5.697453 4.235026 4.857267 7 N 6.547935 5.473942 3.695082 4.042805 4.722347 8 N 5.319720 5.520249 3.771518 2.878517 3.681245 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711366 11.616469 11.772659 11.665332 11 C 7.298891 5.590443 4.943437 4.638233 5.260905 12 C 5.576998 5.684854 5.049765 3.067694 3.808564 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615941 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833999 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717023 4.213529 2.887283 2.982584 23 C 1.704732 8.485612 6.655284 4.478258 4.390329 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107445 6.396317 6.323453 26 C 4.706612 10.928549 8.468975 7.352170 7.245707 27 C 6.088152 12.107264 9.480626 8.693846 8.580131 28 C 6.798245 12.317177 9.330746 9.185171 9.089407 29 C 6.343471 11.372952 8.116900 8.445528 8.379000 30 C 5.031726 10.113131 6.916578 7.058697 7.007975 31 C 8.225625 13.629191 10.574157 10.612583 10.509747 32 H 8.349447 5.898799 5.523276 5.657130 6.222070 33 H 5.002721 6.055432 5.636491 2.759668 3.489518 34 H 4.813265 2.562121 4.546799 2.453579 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850262 36 H 3.780081 6.131691 2.227742 3.386186 3.645649 37 H 2.435641 9.258574 7.723244 5.253965 5.122580 38 H 4.416057 10.964409 8.859380 7.198944 7.078549 39 H 6.773701 12.964049 10.508470 9.478858 9.348944 40 H 7.177346 11.726754 8.241365 9.072966 9.020300 41 H 4.984250 9.441390 5.972335 6.624800 6.607612 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904147 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983342 6.055156 0.000000 10 N 15.615691 14.421156 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544876 3.908194 3.598613 5.629368 12.991932 17 C 5.266910 4.541336 4.596013 6.678350 13.789562 18 C 5.977008 4.774631 5.097620 6.925937 13.765793 19 C 5.936591 4.298352 4.645999 6.192455 12.976787 20 C 5.276628 3.572544 3.634058 5.083584 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332020 10.549312 9.482369 3.731145 4.842262 27 C 12.651908 11.771655 10.750408 4.874951 3.516312 28 C 13.065181 11.958829 11.054004 5.079760 2.596639 29 C 12.216098 10.946129 10.139622 4.228817 3.520029 30 C 10.846047 9.624322 8.787640 2.840785 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345251 4.249980 3.708040 5.831784 13.223411 35 H 6.819039 5.675830 6.109615 7.846289 14.431931 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922148 7.689552 3.348689 7.728852 38 H 11.177180 10.608858 9.457308 4.089598 5.640516 39 H 13.447101 12.675272 11.606788 5.838269 3.496379 40 H 12.713978 11.289625 10.589188 4.865103 3.502314 41 H 10.255454 8.880306 8.148340 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239328 2.082120 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026419 3.610156 2.582516 1.401459 17 C 4.932899 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800968 5.148469 4.392152 2.816230 19 C 5.156359 5.618336 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545882 3.576967 2.583063 3.655375 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076757 7.634826 5.698007 4.821301 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550538 10.032900 8.143142 7.334171 8.308102 27 C 12.817065 11.356736 9.378823 8.593873 9.504046 28 C 13.086506 11.800916 9.638318 8.875975 9.655148 29 C 12.122821 10.992621 8.711866 7.961546 8.634235 30 C 10.779093 9.621236 7.369361 6.586029 7.302408 31 C 14.461245 13.210607 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406359 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522338 9.867807 8.189751 7.385172 8.449941 39 H 13.682596 12.140159 10.260373 9.483565 10.437554 40 H 12.512354 11.531963 9.160542 8.449954 8.999853 41 H 10.077623 9.080771 6.732669 5.969643 6.562228 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773684 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366955 0.000000 21 C 3.578600 4.719218 5.025826 4.290674 3.017686 22 C 4.542371 5.719952 6.143859 5.516282 4.321195 23 C 6.512954 7.711418 8.311475 7.842805 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481148 7.461416 26 C 9.048746 10.088820 10.430401 9.805601 8.779358 27 C 10.275360 11.253235 11.503365 10.835433 9.863219 28 C 10.512872 11.390697 11.470434 10.711317 9.816813 29 C 9.563072 10.378007 10.344472 9.516554 8.661261 30 C 8.235254 9.107329 9.142943 8.332715 7.410635 31 C 11.874680 12.704807 12.722642 11.944646 11.101133 32 H 5.080573 5.342144 5.606372 5.494554 5.187973 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373762 8.577651 9.255139 8.855636 7.743025 38 H 9.095121 10.202222 10.681322 10.143350 9.077813 39 H 11.158342 12.159858 12.469868 11.843460 10.861276 40 H 9.973814 10.692064 10.518516 9.628855 8.861470 41 H 7.565651 8.370764 8.294138 7.412828 6.527030 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819460 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420408 33 H 4.680934 5.300454 6.650926 7.248801 8.696739 34 H 3.901321 4.644148 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510224 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723106 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936095 7.128259 43 H 2.765434 3.474374 5.223351 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561565 13.811926 14.033680 13.027211 11.697751 33 H 9.555840 10.908421 11.468521 10.769628 9.398361 34 H 9.038780 10.321384 10.698951 9.861150 8.512339 35 H 11.270733 12.297689 12.211100 11.068538 9.921850 36 H 6.274915 7.346565 7.334562 6.233373 4.932622 37 H 2.894057 4.230909 5.283692 5.316069 4.323675 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339649 9.488956 9.597130 8.568694 7.281104 43 H 7.718103 8.967577 9.323445 8.503244 7.176479 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088309 5.278542 3.877403 0.000000 35 H 13.419804 6.261020 7.391819 4.274613 0.000000 36 H 8.653608 6.856083 5.465400 4.526667 5.863208 37 H 6.619140 10.759335 7.263584 7.076418 10.179764 38 H 4.588183 12.562384 9.287634 8.956627 11.550621 39 H 2.678195 14.696080 11.626620 11.137068 13.265675 40 H 2.681361 13.367248 11.395952 10.372152 11.184387 41 H 4.606064 10.951516 8.968749 7.955442 9.059501 42 H 10.921240 4.594084 3.848874 4.532202 6.157656 43 H 10.699453 5.142673 2.790220 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222620 0.000000 39 H 8.349007 4.673790 2.454577 0.000000 40 H 6.552192 6.340686 4.963384 4.307750 0.000000 41 H 4.119612 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109268 8.516250 10.423527 8.900899 43 H 3.316838 6.057361 7.686088 9.792411 9.029863 41 42 43 41 H 0.000000 42 H 6.538380 0.000000 43 H 6.659991 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698025727 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000045 0.000026 -0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3298 342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3191 3069. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000138 -0.000000019 -0.000000079 2 9 -0.000000578 0.000000201 0.000000206 3 9 -0.000000264 0.000000168 0.000000103 4 8 -0.000000150 0.000000139 -0.000000140 5 1 -0.000000125 0.000000092 -0.000000064 6 7 -0.000000481 0.000000415 -0.000000416 7 7 -0.000000452 0.000000332 -0.000000241 8 7 -0.000000335 0.000000285 -0.000000289 9 7 0.000000179 -0.000000122 0.000000044 10 7 0.000000867 -0.000000589 0.000000291 11 6 -0.000000538 0.000000375 -0.000000320 12 6 -0.000000345 0.000000309 -0.000000355 13 6 -0.000000219 0.000000197 -0.000000206 14 6 -0.000000199 0.000000125 -0.000000094 15 6 -0.000000291 0.000000101 0.000000054 16 6 -0.000000325 0.000000182 0.000000133 17 6 -0.000000470 0.000000215 0.000000227 18 6 -0.000000570 0.000000167 0.000000243 19 6 -0.000000462 0.000000352 0.000000234 20 6 -0.000000337 0.000000054 0.000000136 21 6 -0.000000052 0.000000028 -0.000000006 22 6 0.000000091 -0.000000053 -0.000000049 23 6 0.000000320 -0.000000154 -0.000000106 24 6 0.000000315 -0.000000192 -0.000000008 25 6 0.000000428 -0.000000268 0.000000068 26 6 0.000000559 -0.000000337 0.000000042 27 6 0.000000666 -0.000000401 0.000000104 28 6 0.000000653 -0.000000435 0.000000189 29 6 0.000000521 -0.000000366 0.000000245 30 6 0.000000412 -0.000000280 0.000000168 31 6 0.000000762 -0.000000506 0.000000277 32 1 -0.000000652 0.000000463 -0.000000310 33 1 -0.000000264 0.000000273 -0.000000408 34 1 -0.000000343 0.000000187 0.000000024 35 1 -0.000000616 0.000000232 0.000000373 36 1 -0.000000071 0.000000017 0.000000039 37 1 0.000000405 -0.000000162 -0.000000129 38 1 0.000000576 -0.000000311 -0.000000030 39 1 0.000000774 -0.000000461 0.000000074 40 1 0.000000505 -0.000000376 0.000000302 41 1 0.000000308 -0.000000228 0.000000193 42 1 -0.000000225 0.000000182 -0.000000196 43 1 -0.000000116 0.000000166 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000867 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000017 Search for a local minimum. Step number 41 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 41 DE= -1.32D-11 DEPred=-1.40D-11 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00063 0.00366 0.00480 0.00533 0.00890 Eigenvalues --- 0.01228 0.01471 0.01478 0.01625 0.01736 Eigenvalues --- 0.01759 0.01785 0.01949 0.02004 0.02018 Eigenvalues --- 0.02020 0.02048 0.02084 0.02088 0.02126 Eigenvalues --- 0.02132 0.02136 0.02160 0.02167 0.02207 Eigenvalues --- 0.02251 0.02283 0.02314 0.02420 0.02445 Eigenvalues --- 0.02525 0.03651 0.04596 0.04820 0.05480 Eigenvalues --- 0.05591 0.06366 0.06442 0.07163 0.07668 Eigenvalues --- 0.07933 0.08002 0.09504 0.12739 0.13207 Eigenvalues --- 0.15340 0.15610 0.15779 0.15985 0.15990 Eigenvalues --- 0.15999 0.16002 0.16008 0.16038 0.16143 Eigenvalues --- 0.16299 0.17133 0.19189 0.19638 0.22035 Eigenvalues --- 0.22791 0.22884 0.23080 0.23598 0.23796 Eigenvalues --- 0.24001 0.24248 0.24461 0.24764 0.24909 Eigenvalues --- 0.25073 0.25122 0.25296 0.25652 0.25800 Eigenvalues --- 0.26262 0.27745 0.31360 0.32821 0.33691 Eigenvalues --- 0.34359 0.34665 0.35012 0.35111 0.35310 Eigenvalues --- 0.35383 0.35403 0.35473 0.35571 0.35695 Eigenvalues --- 0.35930 0.35975 0.36373 0.36763 0.38767 Eigenvalues --- 0.39259 0.39878 0.40521 0.41401 0.41914 Eigenvalues --- 0.42769 0.43077 0.44154 0.44402 0.44909 Eigenvalues --- 0.45374 0.45862 0.46031 0.46114 0.48624 Eigenvalues --- 0.48712 0.49642 0.50616 0.50720 0.51109 Eigenvalues --- 0.52225 0.53170 0.54117 0.54867 0.54989 Eigenvalues --- 0.58765 0.64844 1.25700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.97946881D-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: 0.74574 0.25426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000837 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 3.38794 -0.00000 -0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 -0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 -0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 -0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 -0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 -0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 -0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 -0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90175 0.00000 -0.00000 0.00000 0.00000 1.90175 A3 1.78872 -0.00000 -0.00000 0.00000 -0.00000 1.78872 A4 1.78426 0.00000 -0.00000 0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 -0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 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3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 -0.00000 -0.00000 -0.00000 -3.12659 D78 0.00509 -0.00000 -0.00000 0.00000 -0.00000 0.00509 D79 -3.08456 -0.00000 -0.00001 0.00000 -0.00001 -3.08457 D80 0.05682 -0.00000 -0.00001 -0.00000 -0.00001 0.05681 D81 0.06743 -0.00000 -0.00001 -0.00000 -0.00001 0.06742 D82 -3.07438 -0.00000 -0.00001 -0.00000 -0.00001 -3.07439 D83 -3.13927 0.00000 -0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 -0.00000 0.00000 -0.00000 0.00757 D85 0.00254 0.00000 -0.00000 -0.00000 -0.00000 0.00254 D86 -3.13381 -0.00000 -0.00000 0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 -0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.573802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176982 5.324019 7.730578 2 9 0 -0.344254 7.440138 1.384539 3 9 0 2.915341 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735418 5.738932 4.989469 6 7 0 5.236110 6.059193 1.637509 7 7 0 4.965880 8.136671 2.516510 8 7 0 4.761267 7.181205 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067845 9.174046 15.990751 11 6 0 5.245778 7.410744 1.445524 12 6 0 4.924336 5.954585 2.918370 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417215 3.178973 17 6 0 0.432384 8.130324 2.249848 18 6 0 0.407820 9.530774 2.237805 19 6 0 1.238028 10.189704 3.119850 20 6 0 2.024327 9.510124 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745909 5.482402 9.372284 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077526 6.425053 12.172550 27 6 0 0.734486 6.900027 13.431542 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762364 9.173462 12.570026 30 6 0 1.104925 8.688515 11.315146 31 6 0 0.219765 8.774275 14.936543 32 1 0 5.470904 7.871240 0.493519 33 1 0 4.804878 5.041996 3.483008 34 1 0 1.166307 6.335705 3.134651 35 1 0 -0.299573 10.040764 1.586734 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592164 4.604220 9.982738 38 1 0 1.201782 5.356299 12.037491 39 1 0 0.591662 6.210777 14.256177 40 1 0 0.638911 10.238808 12.729926 41 1 0 1.251264 9.371930 10.487426 42 1 0 4.648192 8.594796 4.955046 43 1 0 4.966112 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754257 5.697453 4.235026 4.857267 7 N 6.547936 5.473942 3.695082 4.042806 4.722347 8 N 5.319721 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777765 4.227816 4.255529 10 N 9.385757 14.711366 11.616467 11.772659 11.665333 11 C 7.298892 5.590443 4.943437 4.638234 5.260905 12 C 5.576998 5.684853 5.049765 3.067694 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107690 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141237 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485611 6.655283 4.478257 4.390329 24 C 2.575649 8.616445 6.110572 4.933669 4.883935 25 C 4.012792 9.845773 7.107444 6.396317 6.323454 26 C 4.706612 10.928543 8.468975 7.352169 7.245705 27 C 6.088152 12.107258 9.480626 8.693845 8.580129 28 C 6.798245 12.317177 9.330745 9.185171 9.089407 29 C 6.343471 11.372957 8.116898 8.445528 8.379003 30 C 5.031726 10.113137 6.916576 7.058697 7.007978 31 C 8.225625 13.629191 10.574155 10.612583 10.509748 32 H 8.349447 5.898800 5.523276 5.657131 6.222070 33 H 5.002722 6.055430 5.636491 2.759668 3.489517 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386185 3.645650 37 H 2.435641 9.258573 7.723243 5.253965 5.122580 38 H 4.416057 10.964397 8.859381 7.198944 7.078545 39 H 6.773701 12.964040 10.508470 9.478857 9.348941 40 H 7.177346 11.726764 8.241362 9.072966 9.020304 41 H 4.984250 9.441401 5.972332 6.624800 6.607617 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904148 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983342 6.055156 0.000000 10 N 15.615691 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689111 12.124307 16 C 4.544875 3.908194 3.598613 5.629368 12.991932 17 C 5.266909 4.541336 4.596012 6.678349 13.789562 18 C 5.977007 4.774631 5.097619 6.925936 13.765792 19 C 5.936591 4.298353 4.645999 6.192454 12.976786 20 C 5.276627 3.572545 3.634058 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332023 10.549315 9.482372 3.731146 4.842262 27 C 12.651910 11.771658 10.750411 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216096 10.946126 10.139619 4.228816 3.520029 30 C 10.846044 9.624318 8.787637 2.840784 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602576 14.044960 34 H 4.345249 4.249980 3.708040 5.831785 13.223412 35 H 6.819038 5.675830 6.109614 7.846289 14.431931 36 H 6.330982 4.816759 4.216971 2.561369 9.748713 37 H 9.221612 8.922148 7.689553 3.348689 7.728853 38 H 11.177186 10.608864 9.457315 4.089599 5.640515 39 H 13.447105 12.675276 11.606793 5.838270 3.496379 40 H 12.713974 11.289619 10.589183 4.865102 3.502314 41 H 10.255450 8.880300 8.148334 2.475499 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082120 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156359 5.618335 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545882 3.576967 2.583063 3.655374 23 C 8.876999 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090643 26 C 11.550541 10.032903 8.143145 7.334172 8.308100 27 C 12.817067 11.356738 9.378826 8.593873 9.504044 28 C 13.086505 11.800916 9.638318 8.875975 9.655148 29 C 12.122818 10.992618 8.711863 7.961545 8.634236 30 C 10.779091 9.621233 7.369357 6.586028 7.302409 31 C 14.461245 13.210607 11.012323 10.272372 11.010412 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926673 6.569238 5.719339 6.871107 38 H 11.522344 9.867813 8.189758 7.385173 8.449937 39 H 13.682600 12.140163 10.260377 9.483565 10.437551 40 H 12.512349 11.531959 9.160537 8.449953 8.999855 41 H 10.077617 9.080766 6.732662 5.969642 6.562231 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290674 3.017686 22 C 4.542371 5.719951 6.143858 5.516282 4.321195 23 C 6.512953 7.711416 8.311473 7.842804 6.713990 24 C 6.612307 7.705742 8.076695 7.444525 6.350603 25 C 7.919041 8.924037 9.173557 8.481147 7.461415 26 C 9.048742 10.088814 10.430396 9.805597 8.779356 27 C 10.275357 11.253230 11.503360 10.835430 9.863217 28 C 10.512872 11.390697 11.470433 10.711316 9.816812 29 C 9.563075 10.378011 10.344475 9.516556 8.661262 30 C 8.235257 9.107334 9.142947 8.332717 7.410635 31 C 11.874679 12.704807 12.722641 11.944645 11.101132 32 H 5.080574 5.342144 5.606372 5.494554 5.187973 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095114 10.202213 10.681313 10.143345 9.077810 39 H 11.158336 12.159851 12.469861 11.843455 10.861273 40 H 9.973819 10.692072 10.518523 9.628859 8.861472 41 H 7.565658 8.370773 8.294147 7.412834 6.527033 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981651 3.770208 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680934 5.300454 6.650927 7.248802 8.696740 34 H 3.901321 4.644148 6.322352 6.649229 8.022104 35 H 6.056276 7.133888 9.250809 8.982443 10.017711 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133698 5.936095 7.128259 43 H 2.765434 3.474374 5.223353 5.385124 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561568 13.811928 14.033680 13.027208 11.697749 33 H 9.555843 10.908424 11.468521 10.769626 9.398359 34 H 9.038777 10.321381 10.698951 9.861153 8.512343 35 H 11.270727 12.297683 12.211100 11.068543 9.921855 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488959 9.597130 8.568690 7.281099 43 H 7.718109 8.967582 9.323445 8.503240 7.176474 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088309 5.278542 3.877401 0.000000 35 H 13.419803 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526667 5.863208 37 H 6.619141 10.759336 7.263585 7.076417 10.179763 38 H 4.588183 12.562389 9.287641 8.956621 11.550611 39 H 2.678195 14.696084 11.626625 11.137062 13.265666 40 H 2.681361 13.367243 11.395948 10.372158 11.184396 41 H 4.606064 10.951512 8.968744 7.955449 9.059512 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699453 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516258 10.423532 8.900892 43 H 3.316838 6.057361 7.686099 9.792418 9.029855 41 42 43 41 H 0.000000 42 H 6.538371 0.000000 43 H 6.659982 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698429706 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000011 -0.000007 0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 4 cycles NFock= 4 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 0.000000137 -0.000000072 -0.000000072 2 9 -0.000000528 0.000000250 0.000000264 3 9 -0.000000291 0.000000148 0.000000071 4 8 -0.000000105 0.000000100 -0.000000154 5 1 -0.000000158 0.000000103 -0.000000060 6 7 -0.000000481 0.000000396 -0.000000358 7 7 -0.000000451 0.000000376 -0.000000270 8 7 -0.000000337 0.000000258 -0.000000264 9 7 0.000000155 -0.000000151 0.000000137 10 7 0.000000858 -0.000000579 0.000000317 11 6 -0.000000545 0.000000389 -0.000000322 12 6 -0.000000344 0.000000284 -0.000000414 13 6 -0.000000202 0.000000181 -0.000000240 14 6 -0.000000149 0.000000081 -0.000000117 15 6 -0.000000257 0.000000143 0.000000092 16 6 -0.000000421 0.000000154 0.000000028 17 6 -0.000000517 0.000000182 0.000000171 18 6 -0.000000538 0.000000182 0.000000276 19 6 -0.000000458 0.000000235 0.000000245 20 6 -0.000000330 0.000000215 0.000000125 21 6 -0.000000048 0.000000042 -0.000000030 22 6 0.000000067 -0.000000071 0.000000028 23 6 0.000000306 -0.000000073 -0.000000073 24 6 0.000000324 -0.000000225 -0.000000034 25 6 0.000000433 -0.000000292 0.000000061 26 6 0.000000577 -0.000000311 -0.000000011 27 6 0.000000690 -0.000000467 0.000000080 28 6 0.000000655 -0.000000435 0.000000190 29 6 0.000000521 -0.000000333 0.000000183 30 6 0.000000409 -0.000000325 0.000000153 31 6 0.000000749 -0.000000490 0.000000321 32 1 -0.000000650 0.000000469 -0.000000315 33 1 -0.000000266 0.000000276 -0.000000403 34 1 -0.000000337 0.000000167 0.000000034 35 1 -0.000000609 0.000000229 0.000000383 36 1 -0.000000075 0.000000078 0.000000037 37 1 0.000000409 -0.000000139 -0.000000151 38 1 0.000000586 -0.000000291 -0.000000018 39 1 0.000000783 -0.000000461 0.000000093 40 1 0.000000488 -0.000000364 0.000000309 41 1 0.000000292 -0.000000229 0.000000196 42 1 -0.000000225 0.000000215 -0.000000188 43 1 -0.000000116 0.000000157 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000022 Search for a local minimum. Step number 42 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 42 DE= 3.91D-11 DEPred=-1.57D-12 R=-2.48D+01 Trust test=-2.48D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00066 0.00373 0.00480 0.00537 0.00878 Eigenvalues --- 0.01230 0.01473 0.01478 0.01624 0.01736 Eigenvalues --- 0.01758 0.01790 0.01950 0.01970 0.02012 Eigenvalues --- 0.02019 0.02050 0.02084 0.02088 0.02126 Eigenvalues --- 0.02132 0.02139 0.02160 0.02167 0.02218 Eigenvalues --- 0.02252 0.02283 0.02316 0.02420 0.02445 Eigenvalues --- 0.02522 0.03661 0.04595 0.04814 0.05484 Eigenvalues --- 0.05597 0.06281 0.06460 0.07129 0.07668 Eigenvalues --- 0.07951 0.08003 0.09490 0.12742 0.13197 Eigenvalues --- 0.15308 0.15620 0.15746 0.15980 0.15986 Eigenvalues --- 0.15998 0.16002 0.16008 0.16029 0.16141 Eigenvalues --- 0.16297 0.17157 0.19213 0.19663 0.22025 Eigenvalues --- 0.22763 0.22806 0.23055 0.23583 0.23797 Eigenvalues --- 0.24017 0.24251 0.24464 0.24745 0.24908 Eigenvalues --- 0.25068 0.25126 0.25296 0.25675 0.25802 Eigenvalues --- 0.26219 0.27774 0.31325 0.32750 0.33693 Eigenvalues --- 0.34348 0.34655 0.35010 0.35103 0.35304 Eigenvalues --- 0.35380 0.35402 0.35468 0.35571 0.35682 Eigenvalues --- 0.35938 0.35983 0.36309 0.36748 0.38685 Eigenvalues --- 0.39238 0.39839 0.40491 0.41417 0.41912 Eigenvalues --- 0.42697 0.43100 0.44129 0.44393 0.44910 Eigenvalues --- 0.45418 0.45861 0.46034 0.46125 0.48577 Eigenvalues --- 0.48688 0.49651 0.50594 0.50728 0.51086 Eigenvalues --- 0.52230 0.53147 0.53921 0.54827 0.54965 Eigenvalues --- 0.58711 0.64740 1.25677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.96107539D-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= 6.55618886D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003872 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 0.00000 0.00000 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0.01039 D27 -3.08734 0.00000 0.00000 0.00000 0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D29 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D30 1.12468 -0.00000 0.00000 -0.00000 -0.00000 1.12468 D31 -0.97824 -0.00000 0.00000 -0.00000 -0.00000 -0.97824 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06661 0.00000 0.00000 -0.00000 -0.00000 -3.06661 D34 1.11365 -0.00000 0.00000 -0.00000 -0.00000 1.11365 D35 -0.95204 0.00000 0.00000 -0.00000 -0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 -0.00000 -0.00000 -0.98337 D37 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08629 D38 1.13120 0.00000 0.00000 -0.00000 -0.00000 1.13120 D39 -0.04854 0.00000 0.00000 0.00000 0.00000 -0.04854 D40 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 0.00000 0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 0.00000 0.00000 -1.10063 D43 -2.18762 0.00000 0.00000 0.00000 0.00000 -2.18761 D44 1.01031 0.00000 0.00000 0.00000 0.00000 1.01031 D45 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-3.07439 0.00000 0.00000 0.00006 0.00006 -3.07433 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.646247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176965 5.324019 7.730574 2 9 0 -0.344251 7.440169 1.384531 3 9 0 2.915360 10.184018 4.809392 4 8 0 2.686177 5.923225 5.016098 5 1 0 1.735401 5.738941 4.989465 6 7 0 5.236105 6.059174 1.637514 7 7 0 4.965887 8.136655 2.516514 8 7 0 4.761265 7.181190 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067843 9.174040 15.990754 11 6 0 5.245782 7.410725 1.445529 12 6 0 4.924326 5.954568 2.918374 13 6 0 4.394758 7.545813 4.820639 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988130 8.114306 4.089121 16 6 0 1.182031 7.417231 3.178969 17 6 0 0.432392 8.130347 2.249842 18 6 0 0.407840 9.530798 2.237801 19 6 0 1.238052 10.189719 3.119848 20 6 0 2.024343 9.510132 4.007809 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183976 7.111990 7.598933 23 6 0 1.745895 5.482403 9.372282 24 6 0 1.628201 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077595 6.425057 12.172565 27 6 0 0.734555 6.900029 13.431559 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762298 9.173456 12.570013 30 6 0 1.104858 8.688510 11.315132 31 6 0 0.219767 8.774270 14.936545 32 1 0 5.470914 7.871219 0.493524 33 1 0 4.804861 5.041980 3.483011 34 1 0 1.166297 6.335721 3.134645 35 1 0 -0.299547 10.040795 1.586728 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592141 4.604222 9.982733 38 1 0 1.201909 5.356309 12.037518 39 1 0 0.591786 6.210783 14.256205 40 1 0 0.638792 10.238797 12.729901 41 1 0 1.251145 9.371922 10.487400 42 1 0 4.648197 8.594781 4.955049 43 1 0 4.966103 6.936339 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857417 5.754261 5.697455 4.235026 4.857268 7 N 6.547933 5.473942 3.695084 4.042804 4.722347 8 N 5.319717 5.520249 3.771519 2.878516 3.681245 9 N 2.616288 7.703124 4.777766 4.227817 4.255529 10 N 9.385755 14.711372 11.616472 11.772659 11.665332 11 C 7.298888 5.590444 4.943439 4.638232 5.260905 12 C 5.576994 5.684856 5.049767 3.067693 3.808564 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649359 2.805272 2.529975 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833999 5.852295 2.900119 2.407689 2.686368 22 C 1.792823 6.717026 4.213529 2.887283 2.982584 23 C 1.704732 8.485619 6.655284 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933669 4.883936 25 C 4.012791 9.845781 7.107446 6.396317 6.323454 26 C 4.706611 10.928577 8.468973 7.352170 7.245716 27 C 6.088151 12.107289 9.480625 8.693846 8.580138 28 C 6.798243 12.317184 9.330749 9.185171 9.089407 29 C 6.343470 11.372939 8.116906 8.445528 8.378993 30 C 5.031726 10.113116 6.916583 7.058696 7.007967 31 C 8.225623 13.629198 10.574160 10.612583 10.509747 32 H 8.349444 5.898800 5.523278 5.657130 6.222070 33 H 5.002716 6.055434 5.636493 2.759668 3.489519 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386186 3.645648 37 H 2.435641 9.258580 7.723244 5.253965 5.122581 38 H 4.416055 10.964453 8.859374 7.198943 7.078565 39 H 6.773700 12.964088 10.508467 9.478858 9.348956 40 H 7.177345 11.726727 8.241374 9.072965 9.020289 41 H 4.984249 9.441355 5.972344 6.624799 6.607597 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904142 6.752722 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421157 13.568989 7.627488 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991169 4.689113 12.124311 16 C 4.544877 3.908194 3.598614 5.629371 12.991937 17 C 5.266912 4.541336 4.596013 6.678354 13.789568 18 C 5.977010 4.774631 5.097620 6.925941 13.765801 19 C 5.936594 4.298353 4.646000 6.192458 12.976794 20 C 5.276629 3.572546 3.634059 5.083587 12.168861 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792433 24 C 8.911347 8.073188 7.028852 1.348192 6.880465 25 C 10.334494 9.380523 8.392554 2.446184 5.404388 26 C 11.332007 10.549299 9.482354 3.731144 4.842262 27 C 12.651896 11.771645 10.750395 4.874950 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216105 10.946139 10.139631 4.228818 3.520029 30 C 10.846054 9.624332 8.787649 2.840787 4.844834 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345252 4.249979 3.708041 5.831787 13.223415 35 H 6.819041 5.675830 6.109615 7.846295 14.431941 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221607 8.922145 7.689549 3.348689 7.728849 38 H 11.177157 10.608835 9.457283 4.089595 5.640516 39 H 13.447083 12.675255 11.606769 5.838268 3.496379 40 H 12.713992 11.289643 10.589205 4.865105 3.502314 41 H 10.255470 8.880327 8.148361 2.475504 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015131 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035715 4.759309 3.858676 2.409051 18 C 5.341169 5.800969 5.148469 4.392152 2.816230 19 C 5.156361 5.618338 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455277 22 C 6.879556 5.545880 3.576965 2.583063 3.655376 23 C 8.876995 7.209597 5.656111 4.771184 5.907400 24 C 9.076755 7.634822 5.698003 4.821300 5.816439 25 C 10.440075 9.061151 7.016733 6.190188 7.090647 26 C 11.550526 10.032885 8.143126 7.334169 8.308111 27 C 12.817055 11.356722 9.378810 8.593871 9.504054 28 C 13.086505 11.800912 9.638316 8.875976 9.655152 29 C 12.122829 10.992627 8.711876 7.961549 8.634233 30 C 10.779102 9.621243 7.369372 6.586031 7.302404 31 C 14.461245 13.210604 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079771 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837949 2.805651 2.179403 35 H 6.139046 6.764568 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687514 37 H 9.701000 7.926668 6.569234 5.719339 6.871110 38 H 11.522316 9.867781 8.189723 7.385167 8.449953 39 H 13.682579 12.140139 10.260352 9.483562 10.437566 40 H 12.512370 11.531977 9.160561 8.449958 8.999847 41 H 10.077641 9.080789 6.732693 5.969648 6.562218 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516285 4.321197 23 C 6.512959 7.711423 8.311480 7.842809 6.713993 24 C 6.612312 7.705748 8.076702 7.444531 6.350606 25 C 7.919046 8.924044 9.173565 8.481153 7.461419 26 C 9.048762 10.088842 10.430424 9.805617 8.779366 27 C 10.275375 11.253256 11.503386 10.835448 9.863227 28 C 10.512877 11.390704 11.470441 10.711324 9.816817 29 C 9.563065 10.377997 10.344464 9.516551 8.661261 30 C 8.235245 9.107318 9.142933 8.332709 7.410633 31 C 11.874684 12.704813 12.722650 11.944653 11.101138 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342712 5.493378 6.405764 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255144 8.855640 7.743027 38 H 9.095147 10.202257 10.681356 10.143373 9.077823 39 H 11.158364 12.159889 12.469899 11.843481 10.861287 40 H 9.973799 10.692044 10.518497 9.628844 8.861467 41 H 7.565630 8.370736 8.294111 7.412812 6.527023 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239712 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052623 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013756 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981648 3.770207 2.428847 30 C 5.122527 4.178522 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642777 5.716901 4.240822 32 H 6.660577 7.865572 9.920410 10.076460 11.420406 33 H 4.680933 5.300452 6.650921 7.248796 8.696734 34 H 3.901321 4.644150 6.322357 6.649234 8.022108 35 H 6.056277 7.133891 9.250817 8.982451 10.017720 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873182 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071017 4.664931 3.412207 40 H 6.967259 6.204140 5.926430 4.637627 3.412122 41 H 4.487506 3.784271 4.076349 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765433 3.474370 5.223345 5.385116 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561554 13.811917 14.033680 13.027220 11.697760 33 H 9.555824 10.908406 11.468516 10.769633 9.398367 34 H 9.038797 10.321399 10.698954 9.861141 8.512329 35 H 11.270760 12.297715 12.211110 11.068529 9.921838 36 H 6.274912 7.346564 7.334564 6.233378 4.932627 37 H 2.894056 4.230908 5.283688 5.316065 4.323671 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339631 9.488941 9.597129 8.568708 7.281119 43 H 7.718078 8.967556 9.323441 8.503256 7.176494 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088312 5.278542 3.877405 0.000000 35 H 13.419813 6.261021 7.391821 4.274613 0.000000 36 H 8.653610 6.856085 5.465400 4.526666 5.863208 37 H 6.619136 10.759333 7.263579 7.076422 10.179770 38 H 4.588183 12.562364 9.287607 8.956655 11.550662 39 H 2.678195 14.696065 11.626599 11.137090 13.265712 40 H 2.681361 13.367264 11.395964 10.372136 11.184364 41 H 4.606064 10.951534 8.968765 7.955420 9.059470 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699449 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633431 2.222624 0.000000 39 H 8.349003 4.673790 2.454577 0.000000 40 H 6.552199 6.340681 4.963384 4.307750 0.000000 41 H 4.119621 4.806446 4.304700 4.963008 2.480980 42 H 2.700738 7.109265 8.516219 10.423504 8.900924 43 H 3.316838 6.057356 7.686046 9.792379 9.029887 41 42 43 41 H 0.000000 42 H 6.538411 0.000000 43 H 6.660024 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1696818284 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000053 0.000031 -0.000017 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3249 1015. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.82D-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 0.000000148 -0.000000022 -0.000000113 2 9 -0.000000544 0.000000231 0.000000239 3 9 -0.000000299 0.000000133 0.000000072 4 8 -0.000000145 0.000000137 -0.000000135 5 1 -0.000000139 0.000000089 -0.000000071 6 7 -0.000000472 0.000000390 -0.000000433 7 7 -0.000000443 0.000000316 -0.000000233 8 7 -0.000000328 0.000000274 -0.000000308 9 7 0.000000188 -0.000000082 -0.000000030 10 7 0.000000873 -0.000000585 0.000000299 11 6 -0.000000555 0.000000411 -0.000000315 12 6 -0.000000355 0.000000344 -0.000000325 13 6 -0.000000235 0.000000178 -0.000000217 14 6 -0.000000184 0.000000175 -0.000000084 15 6 -0.000000312 0.000000070 0.000000050 16 6 -0.000000344 0.000000231 0.000000098 17 6 -0.000000457 0.000000241 0.000000233 18 6 -0.000000530 0.000000154 0.000000290 19 6 -0.000000505 0.000000229 0.000000200 20 6 -0.000000310 0.000000124 0.000000147 21 6 -0.000000047 0.000000030 -0.000000056 22 6 0.000000088 -0.000000044 -0.000000031 23 6 0.000000332 -0.000000176 -0.000000131 24 6 0.000000301 -0.000000178 0.000000063 25 6 0.000000423 -0.000000242 0.000000076 26 6 0.000000555 -0.000000333 0.000000048 27 6 0.000000657 -0.000000381 0.000000121 28 6 0.000000665 -0.000000449 0.000000182 29 6 0.000000522 -0.000000363 0.000000263 30 6 0.000000420 -0.000000288 0.000000163 31 6 0.000000747 -0.000000509 0.000000272 32 1 -0.000000649 0.000000463 -0.000000321 33 1 -0.000000264 0.000000270 -0.000000401 34 1 -0.000000345 0.000000186 0.000000032 35 1 -0.000000607 0.000000223 0.000000391 36 1 -0.000000075 0.000000020 0.000000047 37 1 0.000000401 -0.000000221 -0.000000098 38 1 0.000000564 -0.000000333 -0.000000033 39 1 0.000000769 -0.000000462 0.000000075 40 1 0.000000511 -0.000000377 0.000000304 41 1 0.000000314 -0.000000223 0.000000188 42 1 -0.000000223 0.000000182 -0.000000198 43 1 -0.000000110 0.000000168 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 43 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 43 DE= -3.27D-11 DEPred=-5.65D-12 R= 5.80D+00 Trust test= 5.80D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00064 0.00374 0.00475 0.00529 0.00887 Eigenvalues --- 0.01236 0.01471 0.01479 0.01623 0.01736 Eigenvalues --- 0.01758 0.01786 0.01949 0.01987 0.02014 Eigenvalues --- 0.02019 0.02047 0.02084 0.02088 0.02126 Eigenvalues --- 0.02132 0.02134 0.02160 0.02168 0.02207 Eigenvalues --- 0.02250 0.02283 0.02313 0.02420 0.02445 Eigenvalues --- 0.02525 0.03658 0.04597 0.04816 0.05504 Eigenvalues --- 0.05608 0.06313 0.06476 0.07148 0.07677 Eigenvalues --- 0.07958 0.08003 0.09494 0.12731 0.13220 Eigenvalues --- 0.15372 0.15592 0.15746 0.15977 0.15988 Eigenvalues --- 0.15997 0.16002 0.16008 0.16030 0.16138 Eigenvalues --- 0.16284 0.17129 0.19204 0.19730 0.22028 Eigenvalues --- 0.22779 0.22811 0.23049 0.23575 0.23794 Eigenvalues --- 0.24003 0.24254 0.24465 0.24714 0.24905 Eigenvalues --- 0.25070 0.25131 0.25294 0.25664 0.25803 Eigenvalues --- 0.26245 0.27805 0.31293 0.32765 0.33706 Eigenvalues --- 0.34343 0.34662 0.35008 0.35108 0.35307 Eigenvalues --- 0.35381 0.35402 0.35466 0.35569 0.35678 Eigenvalues --- 0.35936 0.35984 0.36278 0.36772 0.38694 Eigenvalues --- 0.39267 0.39863 0.40469 0.41418 0.41911 Eigenvalues --- 0.42670 0.43023 0.44140 0.44334 0.44907 Eigenvalues --- 0.45382 0.45867 0.46034 0.46121 0.48604 Eigenvalues --- 0.48652 0.49669 0.50604 0.50729 0.51046 Eigenvalues --- 0.52209 0.53175 0.53913 0.54846 0.54947 Eigenvalues --- 0.58731 0.64764 1.25661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.53802718D-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: 0.37024 0.62976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002427 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 3.38795 -0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59833 -0.00000 -0.00000 0.00000 -0.00000 2.59833 R5 1.83084 0.00000 -0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 0.00000 0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.513767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176976 5.324019 7.730576 2 9 0 -0.344253 7.440150 1.384536 3 9 0 2.915348 10.184018 4.809390 4 8 0 2.686187 5.923225 5.016100 5 1 0 1.735412 5.738936 4.989467 6 7 0 5.236108 6.059186 1.637511 7 7 0 4.965882 8.136665 2.516511 8 7 0 4.761267 7.181199 3.467744 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990753 11 6 0 5.245780 7.410736 1.445526 12 6 0 4.924332 5.954578 2.918371 13 6 0 4.394760 7.545821 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988128 8.114301 4.089123 16 6 0 1.182032 7.417221 3.178971 17 6 0 0.432387 8.130333 2.249846 18 6 0 0.407827 9.530783 2.237804 19 6 0 1.238037 10.189710 3.119849 20 6 0 2.024333 9.510127 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745904 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077552 6.425054 12.172556 27 6 0 0.734512 6.900028 13.431548 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762339 9.173460 12.570021 30 6 0 1.104900 8.688513 11.315141 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470908 7.871231 0.493521 33 1 0 4.804872 5.041990 3.483010 34 1 0 1.166303 6.335711 3.134649 35 1 0 -0.299564 10.040776 1.586732 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592156 4.604221 9.982736 38 1 0 1.201829 5.356303 12.037501 39 1 0 0.591708 6.210779 14.256187 40 1 0 0.638867 10.238804 12.729917 41 1 0 1.251219 9.371927 10.487416 42 1 0 4.648194 8.594791 4.955047 43 1 0 4.966109 6.936351 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754259 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722346 8 N 5.319719 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227817 4.255529 10 N 9.385756 14.711369 11.616469 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684854 5.049766 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649359 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928555 8.468974 7.352169 7.245709 27 C 6.088151 12.107270 9.480626 8.693845 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372950 8.116901 8.445528 8.378999 30 C 5.031726 10.113129 6.916579 7.058697 7.007974 31 C 8.225624 13.629194 10.574157 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657130 6.222069 33 H 5.002719 6.055431 5.636492 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253965 5.122581 38 H 4.416056 10.964418 8.859378 7.198943 7.078552 39 H 6.773700 12.964058 10.508469 9.478857 9.348946 40 H 7.177346 11.726750 8.241367 9.072966 9.020299 41 H 4.984250 9.441384 5.972336 6.624800 6.607610 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544876 3.908194 3.598613 5.629369 12.991934 17 C 5.266910 4.541336 4.596013 6.678351 13.789564 18 C 5.977009 4.774632 5.097620 6.925938 13.765796 19 C 5.936592 4.298354 4.646000 6.192456 12.976789 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025895 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332017 10.549309 9.482365 3.731145 4.842262 27 C 12.651905 11.771653 10.750405 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216099 10.946131 10.139624 4.228817 3.520029 30 C 10.846048 9.624324 8.787641 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223413 35 H 6.819040 5.675831 6.109615 7.846291 14.431935 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922147 7.689551 3.348689 7.728851 38 H 11.177175 10.608853 9.457302 4.089597 5.640516 39 H 13.447097 12.675269 11.606784 5.838269 3.496379 40 H 12.713980 11.289629 10.589191 4.865103 3.502314 41 H 10.255457 8.880311 8.148344 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876997 7.209600 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550535 10.032896 8.143138 7.334171 8.308104 27 C 12.817063 11.356732 9.378820 8.593872 9.504048 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122822 10.992622 8.711868 7.961547 8.634235 30 C 10.779095 9.621237 7.369363 6.586029 7.302407 31 C 14.461245 13.210605 11.012322 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211949 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871108 38 H 11.522333 9.867801 8.189745 7.385171 8.449943 39 H 13.682592 12.140154 10.260368 9.483564 10.437557 40 H 12.512357 11.531966 9.160546 8.449955 8.999853 41 H 10.077626 9.080775 6.732674 5.969644 6.562227 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048750 10.088825 10.430406 9.805604 8.779359 27 C 10.275364 11.253240 11.503370 10.835437 9.863221 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563071 10.378006 10.344471 9.516554 8.661262 30 C 8.235253 9.107328 9.142942 8.332714 7.410635 31 C 11.874681 12.704809 12.722644 11.944648 11.101135 32 H 5.080574 5.342144 5.606373 5.494556 5.187974 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095126 10.202229 10.681329 10.143355 9.077815 39 H 11.158347 12.159865 12.469875 11.843465 10.861278 40 H 9.973812 10.692061 10.518513 9.628853 8.861470 41 H 7.565648 8.370759 8.294134 7.412826 6.527029 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122525 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300453 6.650924 7.248799 8.696737 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017714 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967255 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936094 7.128258 43 H 2.765434 3.474373 5.223349 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561563 13.811924 14.033680 13.027213 11.697753 33 H 9.555835 10.908417 11.468519 10.769628 9.398361 34 H 9.038784 10.321387 10.698952 9.861149 8.512338 35 H 11.270739 12.297695 12.211104 11.068538 9.921849 36 H 6.274914 7.346565 7.334563 6.233374 4.932623 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339645 9.488952 9.597130 8.568697 7.281107 43 H 7.718097 8.967572 9.323444 8.503246 7.176481 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278541 3.877402 0.000000 35 H 13.419807 6.261021 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179765 38 H 4.588183 12.562379 9.287628 8.956633 11.550630 39 H 2.678195 14.696077 11.626615 11.137073 13.265683 40 H 2.681361 13.367251 11.395954 10.372150 11.184384 41 H 4.606064 10.951520 8.968752 7.955438 9.059496 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119614 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516243 10.423522 8.900904 43 H 3.316838 6.057359 7.686079 9.792403 9.029867 41 42 43 41 H 0.000000 42 H 6.538386 0.000000 43 H 6.659997 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697714741 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000033 -0.000019 0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3016 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2503 1748. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 3 cycles NFock= 3 Conv=0.77D-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 0.000000166 -0.000000001 -0.000000202 2 9 -0.000000612 0.000000179 0.000000168 3 9 -0.000000434 0.000000017 -0.000000050 4 8 -0.000000201 0.000000110 -0.000000143 5 1 -0.000000078 0.000000100 -0.000000064 6 7 -0.000000488 0.000000376 -0.000000364 7 7 -0.000000453 0.000000344 -0.000000256 8 7 -0.000000326 0.000000244 -0.000000288 9 7 0.000000229 -0.000000151 -0.000000122 10 7 0.000000849 -0.000000567 0.000000349 11 6 -0.000000540 0.000000420 -0.000000317 12 6 -0.000000349 0.000000303 -0.000000372 13 6 -0.000000203 0.000000221 -0.000000176 14 6 -0.000000227 0.000000158 0.000000054 15 6 -0.000000320 0.000000351 0.000000000 16 6 -0.000000272 0.000000169 0.000000208 17 6 -0.000000513 0.000000081 0.000000187 18 6 -0.000000553 0.000000248 0.000000232 19 6 -0.000000301 0.000000309 0.000000415 20 6 -0.000000238 0.000000085 0.000000211 21 6 -0.000000083 0.000000036 0.000000050 22 6 0.000000126 0.000000071 -0.000000145 23 6 0.000000321 -0.000000220 -0.000000096 24 6 0.000000291 -0.000000067 0.000000066 25 6 0.000000421 -0.000000217 0.000000089 26 6 0.000000555 -0.000000338 0.000000109 27 6 0.000000659 -0.000000274 0.000000159 28 6 0.000000640 -0.000000387 0.000000231 29 6 0.000000492 -0.000000451 0.000000319 30 6 0.000000383 -0.000000232 0.000000220 31 6 0.000000831 -0.000000607 0.000000027 32 1 -0.000000649 0.000000465 -0.000000318 33 1 -0.000000262 0.000000299 -0.000000421 34 1 -0.000000347 0.000000176 0.000000015 35 1 -0.000000660 0.000000256 0.000000332 36 1 -0.000000064 -0.000000092 0.000000024 37 1 0.000000386 -0.000000261 -0.000000057 38 1 0.000000603 -0.000000352 -0.000000037 39 1 0.000000801 -0.000000459 0.000000054 40 1 0.000000493 -0.000000420 0.000000278 41 1 0.000000288 -0.000000245 0.000000189 42 1 -0.000000235 0.000000139 -0.000000206 43 1 -0.000000126 0.000000182 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000050 Search for a local minimum. Step number 44 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 44 DE= 7.28D-12 DEPred=-9.51D-12 R=-7.65D-01 Trust test=-7.65D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00076 0.00356 0.00478 0.00522 0.00884 Eigenvalues --- 0.01232 0.01473 0.01482 0.01623 0.01736 Eigenvalues --- 0.01758 0.01793 0.01950 0.01978 0.02012 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02226 Eigenvalues --- 0.02257 0.02292 0.02323 0.02420 0.02445 Eigenvalues --- 0.02527 0.03663 0.04593 0.04824 0.05507 Eigenvalues --- 0.05607 0.06284 0.06464 0.07116 0.07660 Eigenvalues --- 0.07947 0.08002 0.09486 0.12725 0.13204 Eigenvalues --- 0.15355 0.15598 0.15743 0.15980 0.15986 Eigenvalues --- 0.15997 0.16002 0.16008 0.16029 0.16134 Eigenvalues --- 0.16284 0.17160 0.19193 0.19749 0.22026 Eigenvalues --- 0.22773 0.22804 0.23047 0.23580 0.23799 Eigenvalues --- 0.24002 0.24255 0.24470 0.24719 0.24904 Eigenvalues --- 0.25066 0.25131 0.25284 0.25672 0.25803 Eigenvalues --- 0.26233 0.27828 0.31287 0.32780 0.33690 Eigenvalues --- 0.34344 0.34643 0.35002 0.35116 0.35306 Eigenvalues --- 0.35381 0.35403 0.35464 0.35571 0.35693 Eigenvalues --- 0.35925 0.35977 0.36310 0.36777 0.38684 Eigenvalues --- 0.39293 0.39823 0.40558 0.41418 0.41913 Eigenvalues --- 0.42707 0.43207 0.44104 0.44282 0.44904 Eigenvalues --- 0.45397 0.45857 0.46027 0.46119 0.48570 Eigenvalues --- 0.48623 0.49572 0.50596 0.50727 0.51087 Eigenvalues --- 0.52218 0.53188 0.53915 0.54803 0.54957 Eigenvalues --- 0.58715 0.64760 1.25663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.17877744D-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: 0.46828 0.53172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001341 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 -0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 -0.00000 0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 0.00000 -0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 -0.00000 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A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 -0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 0.00000 2.26219 A8 1.96591 0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 0.00000 2.14952 A11 2.12096 0.00000 -0.00000 0.00000 -0.00000 2.12096 A12 1.92811 0.00000 -0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 -0.00000 0.00000 -0.00000 1.91555 A19 1.88071 0.00000 -0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.052764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324020 7.730575 2 9 0 -0.344250 7.440160 1.384531 3 9 0 2.915354 10.184018 4.809391 4 8 0 2.686181 5.923225 5.016099 5 1 0 1.735404 5.738939 4.989465 6 7 0 5.236106 6.059180 1.637513 7 7 0 4.965886 8.136660 2.516514 8 7 0 4.761265 7.181194 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067843 9.174042 15.990754 11 6 0 5.245782 7.410731 1.445529 12 6 0 4.924328 5.954573 2.918373 13 6 0 4.394758 7.545816 4.820639 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182032 7.417226 3.178969 17 6 0 0.432390 8.130340 2.249842 18 6 0 0.407835 9.530791 2.237800 19 6 0 1.238045 10.189715 3.119848 20 6 0 2.024338 9.510129 4.007809 21 6 0 2.527475 7.837071 6.468329 22 6 0 2.183978 7.111990 7.598934 23 6 0 1.745900 5.482403 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077576 6.425056 12.172561 27 6 0 0.734536 6.900029 13.431554 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762317 9.173457 12.570017 30 6 0 1.104878 8.688511 11.315136 31 6 0 0.219767 8.774271 14.936545 32 1 0 5.470913 7.871226 0.493524 33 1 0 4.804863 5.041985 3.483010 34 1 0 1.166300 6.335717 3.134646 35 1 0 -0.299553 10.040786 1.586727 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592150 4.604222 9.982735 38 1 0 1.201873 5.356306 12.037511 39 1 0 0.591752 6.210781 14.256198 40 1 0 0.638826 10.238800 12.729909 41 1 0 1.251179 9.371924 10.487408 42 1 0 4.648195 8.594786 4.955049 43 1 0 4.966104 6.936344 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754257 5.697454 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520248 3.771518 2.878517 3.681245 9 N 2.616287 7.703124 4.777766 4.227816 4.255530 10 N 9.385756 14.711373 11.616471 11.772659 11.665332 11 C 7.298889 5.590442 4.943439 4.638233 5.260905 12 C 5.576994 5.684853 5.049765 3.067693 3.808563 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552811 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862924 18 C 7.141242 2.380008 3.650675 5.091594 4.869521 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717026 4.213528 2.887283 2.982585 23 C 1.704732 8.485619 6.655283 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933668 4.883936 25 C 4.012792 9.845781 7.107445 6.396316 6.323455 26 C 4.706611 10.928569 8.468973 7.352169 7.245713 27 C 6.088151 12.107283 9.480625 8.693845 8.580136 28 C 6.798244 12.317184 9.330747 9.185170 9.089407 29 C 6.343470 11.372947 8.116903 8.445527 8.378996 30 C 5.031726 10.113124 6.916581 7.058696 7.007971 31 C 8.225624 13.629199 10.574158 10.612582 10.509748 32 H 8.349444 5.898799 5.523278 5.657131 6.222070 33 H 5.002716 6.055430 5.636491 2.759667 3.489517 34 H 4.813268 2.562121 4.546799 2.453579 2.029871 35 H 8.131908 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258580 7.723243 5.253964 5.122582 38 H 4.416056 10.964439 8.859376 7.198943 7.078560 39 H 6.773700 12.964077 10.508468 9.478857 9.348952 40 H 7.177345 11.726740 8.241370 9.072965 9.020294 41 H 4.984250 9.441370 5.972340 6.624799 6.607603 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904142 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421155 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585488 12 C 1.322403 2.219171 1.353883 6.822901 14.358756 13 C 3.612511 2.446277 1.448307 4.683713 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689113 12.124311 16 C 4.544875 3.908194 3.598613 5.629371 12.991937 17 C 5.266909 4.541336 4.596012 6.678354 13.789568 18 C 5.977007 4.774631 5.097619 6.925941 13.765801 19 C 5.936592 4.298353 4.645999 6.192458 12.976793 20 C 5.276628 3.572545 3.634058 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792434 24 C 8.911348 8.073188 7.028852 1.348192 6.880465 25 C 10.334494 9.380523 8.392554 2.446184 5.404388 26 C 11.332011 10.549303 9.482358 3.731145 4.842262 27 C 12.651899 11.771648 10.750399 4.874951 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216102 10.946135 10.139627 4.228818 3.520029 30 C 10.846051 9.624328 8.787645 2.840786 4.844833 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019284 16.508763 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345249 4.249980 3.708040 5.831787 13.223415 35 H 6.819038 5.675830 6.109614 7.846294 14.431941 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221607 8.922145 7.689548 3.348689 7.728850 38 H 11.177165 10.608842 9.457291 4.089596 5.640516 39 H 13.447089 12.675261 11.606775 5.838269 3.496379 40 H 12.713986 11.289636 10.589198 4.865104 3.502313 41 H 10.255464 8.880319 8.148352 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015129 43 H 3.994596 3.239327 2.082120 4.546571 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578790 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392151 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879555 5.545880 3.576965 2.583063 3.655376 23 C 8.876995 7.209598 5.656111 4.771183 5.907399 24 C 9.076755 7.634822 5.698003 4.821300 5.816438 25 C 10.440075 9.061152 7.016733 6.190188 7.090646 26 C 11.550529 10.032889 8.143130 7.334170 8.308108 27 C 12.817058 11.356726 9.378813 8.593871 9.504052 28 C 13.086504 11.800912 9.638316 8.875975 9.655151 29 C 12.122826 10.992624 8.711872 7.961547 8.634235 30 C 10.779099 9.621240 7.369367 6.586030 7.302406 31 C 14.461244 13.210604 11.012321 10.272372 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139044 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701000 7.926668 6.569234 5.719339 6.871110 38 H 11.522324 9.867789 8.189732 7.385168 8.449949 39 H 13.682584 12.140145 10.260358 9.483563 10.437562 40 H 12.512364 11.531971 9.160553 8.449956 8.999850 41 H 10.077634 9.080782 6.732684 5.969646 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516285 4.321197 23 C 6.512958 7.711423 8.311480 7.842809 6.713992 24 C 6.612312 7.705748 8.076702 7.444530 6.350606 25 C 7.919046 8.924044 9.173564 8.481153 7.461419 26 C 9.048758 10.088836 10.430418 9.805612 8.779364 27 C 10.275371 11.253251 11.503381 10.835444 9.863225 28 C 10.512877 11.390704 11.470441 10.711323 9.816816 29 C 9.563069 10.378003 10.344469 9.516554 8.661262 30 C 8.235250 9.107324 9.142939 8.332713 7.410635 31 C 11.874684 12.704813 12.722649 11.944652 11.101137 32 H 5.080574 5.342144 5.606372 5.494555 5.187975 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255144 8.855639 7.743027 38 H 9.095139 10.202246 10.681346 10.143366 9.077820 39 H 11.158357 12.159880 12.469890 11.843475 10.861284 40 H 9.973806 10.692054 10.518506 9.628850 8.861469 41 H 7.565639 8.370748 8.294124 7.412820 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478334 5.719132 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420406 33 H 4.680933 5.300451 6.650921 7.248797 8.696734 34 H 3.901321 4.644150 6.322357 6.649234 8.022108 35 H 6.056277 7.133891 9.250817 8.982451 10.017720 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239166 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765434 3.474370 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811919 14.033679 13.027216 11.697757 33 H 9.555828 10.908410 11.468517 10.769630 9.398364 34 H 9.038792 10.321395 10.698955 9.861146 8.512334 35 H 11.270753 12.297708 12.211110 11.068536 9.921846 36 H 6.274913 7.346564 7.334563 6.233376 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339636 9.488945 9.597128 8.568702 7.281112 43 H 7.718085 8.967562 9.323441 8.503251 7.176487 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088312 5.278542 3.877401 0.000000 35 H 13.419813 6.261019 7.391818 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619138 10.759333 7.263579 7.076422 10.179770 38 H 4.588183 12.562370 9.287616 8.956646 11.550650 39 H 2.678195 14.696070 11.626605 11.137083 13.265702 40 H 2.681361 13.367258 11.395959 10.372143 11.184376 41 H 4.606064 10.951528 8.968758 7.955430 9.059484 42 H 10.921239 4.594084 3.848875 4.532201 6.157655 43 H 10.699449 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109264 8.516229 10.423511 8.900914 43 H 3.316839 6.057355 7.686060 9.792389 9.029877 41 42 43 41 H 0.000000 42 H 6.538398 0.000000 43 H 6.660011 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697921913 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000018 0.000010 -0.000006 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2469 2246. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 0.000000157 -0.000000073 -0.000000130 2 9 -0.000000499 0.000000280 0.000000301 3 9 -0.000000220 0.000000207 0.000000129 4 8 -0.000000118 0.000000123 -0.000000146 5 1 -0.000000151 0.000000090 -0.000000058 6 7 -0.000000473 0.000000378 -0.000000414 7 7 -0.000000463 0.000000303 -0.000000233 8 7 -0.000000331 0.000000291 -0.000000288 9 7 0.000000167 -0.000000077 0.000000069 10 7 0.000000863 -0.000000588 0.000000297 11 6 -0.000000542 0.000000428 -0.000000320 12 6 -0.000000354 0.000000334 -0.000000350 13 6 -0.000000210 0.000000157 -0.000000266 14 6 -0.000000126 0.000000136 -0.000000126 15 6 -0.000000316 0.000000046 0.000000042 16 6 -0.000000420 0.000000214 0.000000022 17 6 -0.000000456 0.000000273 0.000000217 18 6 -0.000000508 0.000000165 0.000000325 19 6 -0.000000558 0.000000112 0.000000125 20 6 -0.000000406 0.000000183 0.000000087 21 6 -0.000000039 0.000000040 -0.000000078 22 6 0.000000059 -0.000000084 0.000000035 23 6 0.000000303 -0.000000150 -0.000000067 24 6 0.000000312 -0.000000204 0.000000012 25 6 0.000000430 -0.000000281 0.000000067 26 6 0.000000562 -0.000000343 0.000000052 27 6 0.000000676 -0.000000434 0.000000090 28 6 0.000000652 -0.000000439 0.000000201 29 6 0.000000521 -0.000000345 0.000000222 30 6 0.000000409 -0.000000268 0.000000152 31 6 0.000000752 -0.000000488 0.000000320 32 1 -0.000000651 0.000000463 -0.000000320 33 1 -0.000000264 0.000000264 -0.000000403 34 1 -0.000000336 0.000000193 0.000000036 35 1 -0.000000576 0.000000204 0.000000420 36 1 -0.000000076 0.000000076 0.000000046 37 1 0.000000403 -0.000000185 -0.000000115 38 1 0.000000573 -0.000000317 -0.000000035 39 1 0.000000768 -0.000000466 0.000000079 40 1 0.000000509 -0.000000361 0.000000305 41 1 0.000000316 -0.000000223 0.000000184 42 1 -0.000000220 0.000000207 -0.000000184 43 1 -0.000000117 0.000000163 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000025 Search for a local minimum. Step number 45 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 45 DE= -2.73D-11 DEPred=-7.05D-12 R= 3.87D+00 Trust test= 3.87D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00361 0.00476 0.00525 0.00890 Eigenvalues --- 0.01237 0.01473 0.01480 0.01623 0.01736 Eigenvalues --- 0.01758 0.01786 0.01949 0.01995 0.02016 Eigenvalues --- 0.02019 0.02049 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02135 0.02160 0.02168 0.02210 Eigenvalues --- 0.02251 0.02287 0.02315 0.02420 0.02445 Eigenvalues --- 0.02528 0.03662 0.04596 0.04822 0.05508 Eigenvalues --- 0.05614 0.06334 0.06457 0.07150 0.07679 Eigenvalues --- 0.07946 0.08003 0.09502 0.12715 0.13204 Eigenvalues --- 0.15378 0.15581 0.15756 0.15977 0.15988 Eigenvalues --- 0.15997 0.16002 0.16008 0.16031 0.16130 Eigenvalues --- 0.16281 0.17154 0.19187 0.19690 0.22032 Eigenvalues --- 0.22786 0.22850 0.23051 0.23565 0.23794 Eigenvalues --- 0.23993 0.24259 0.24469 0.24722 0.24904 Eigenvalues --- 0.25068 0.25130 0.25288 0.25674 0.25805 Eigenvalues --- 0.26285 0.27840 0.31319 0.32796 0.33697 Eigenvalues --- 0.34352 0.34683 0.35011 0.35113 0.35307 Eigenvalues --- 0.35383 0.35403 0.35465 0.35569 0.35683 Eigenvalues --- 0.35933 0.35978 0.36276 0.36756 0.38710 Eigenvalues --- 0.39319 0.39851 0.40494 0.41416 0.41912 Eigenvalues --- 0.42684 0.42985 0.44155 0.44379 0.44906 Eigenvalues --- 0.45358 0.45866 0.46034 0.46120 0.48579 Eigenvalues --- 0.48621 0.49733 0.50640 0.50767 0.51099 Eigenvalues --- 0.52213 0.53203 0.53894 0.54833 0.54954 Eigenvalues --- 0.58758 0.64813 1.25649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.11556042D-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: 0.64430 0.35570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000490 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 -0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 -0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 0.00000 2.10967 A7 2.26219 0.00000 -0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 -0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 -0.00000 0.00000 -0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.06634 D59 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 -0.00000 -0.00000 -0.00000 -0.00000 -0.05541 D61 0.06776 0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 -0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 -0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 0.00000 -0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 -0.00000 0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 -0.00000 0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 -0.00000 0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 0.00000 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-0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.464278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176972 5.324019 7.730576 2 9 0 -0.344251 7.440157 1.384533 3 9 0 2.915352 10.184018 4.809390 4 8 0 2.686183 5.923225 5.016100 5 1 0 1.735407 5.738938 4.989466 6 7 0 5.236106 6.059182 1.637512 7 7 0 4.965884 8.136662 2.516513 8 7 0 4.761266 7.181196 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990753 11 6 0 5.245781 7.410733 1.445528 12 6 0 4.924329 5.954575 2.918372 13 6 0 4.394759 7.545818 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114302 4.089122 16 6 0 1.182032 7.417224 3.178970 17 6 0 0.432389 8.130338 2.249844 18 6 0 0.407832 9.530788 2.237802 19 6 0 1.238042 10.189713 3.119849 20 6 0 2.024336 9.510128 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183979 7.111989 7.598934 23 6 0 1.745901 5.482402 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077567 6.425055 12.172559 27 6 0 0.734527 6.900028 13.431552 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762325 9.173458 12.570018 30 6 0 1.104886 8.688512 11.315138 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470911 7.871228 0.493523 33 1 0 4.804866 5.041987 3.483010 34 1 0 1.166301 6.335715 3.134647 35 1 0 -0.299557 10.040783 1.586729 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592152 4.604221 9.982735 38 1 0 1.201857 5.356305 12.037507 39 1 0 0.591736 6.210780 14.256194 40 1 0 0.638841 10.238801 12.729912 41 1 0 1.251194 9.371925 10.487410 42 1 0 4.648195 8.594787 4.955048 43 1 0 4.966106 6.936346 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754258 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722347 8 N 5.319718 5.520248 3.771518 2.878517 3.681245 9 N 2.616287 7.703123 4.777766 4.227816 4.255529 10 N 9.385756 14.711371 11.616470 11.772659 11.665332 11 C 7.298889 5.590442 4.943438 4.638233 5.260905 12 C 5.576995 5.684853 5.049765 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853065 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933668 4.883936 25 C 4.012792 9.845779 7.107445 6.396317 6.323454 26 C 4.706612 10.928564 8.468973 7.352169 7.245712 27 C 6.088151 12.107278 9.480625 8.693845 8.580135 28 C 6.798244 12.317182 9.330747 9.185171 9.089407 29 C 6.343470 11.372947 8.116902 8.445528 8.378997 30 C 5.031726 10.113125 6.916580 7.058696 7.007972 31 C 8.225624 13.629196 10.574158 10.612582 10.509747 32 H 8.349445 5.898799 5.523277 5.657131 6.222070 33 H 5.002718 6.055430 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964431 8.859377 7.198943 7.078557 39 H 6.773700 12.964069 10.508468 9.478857 9.348950 40 H 7.177346 11.726743 8.241369 9.072965 9.020295 41 H 4.984250 9.441374 5.972339 6.624799 6.607606 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585488 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124310 16 C 4.544875 3.908194 3.598613 5.629370 12.991935 17 C 5.266909 4.541336 4.596012 6.678352 13.789566 18 C 5.977008 4.774631 5.097619 6.925940 13.765798 19 C 5.936592 4.298353 4.645999 6.192457 12.976791 20 C 5.276628 3.572545 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883872 4.869693 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911349 8.073189 7.028853 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332013 10.549305 9.482361 3.731145 4.842262 27 C 12.651902 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216101 10.946134 10.139626 4.228818 3.520029 30 C 10.846050 9.624326 8.787644 2.840786 4.844833 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223414 35 H 6.819039 5.675830 6.109614 7.846293 14.431938 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728850 38 H 11.177169 10.608847 9.457295 4.089597 5.640516 39 H 13.447092 12.675264 11.606779 5.838269 3.496379 40 H 12.713984 11.289633 10.589196 4.865104 3.502313 41 H 10.255462 8.880316 8.148349 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578790 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209599 5.656112 4.771183 5.907399 24 C 9.076756 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061153 7.016734 6.190188 7.090646 26 C 11.550531 10.032892 8.143133 7.334170 8.308107 27 C 12.817060 11.356729 9.378816 8.593872 9.504051 28 C 13.086505 11.800913 9.638316 8.875975 9.655150 29 C 12.122825 10.992623 8.711871 7.961547 8.634235 30 C 10.779097 9.621239 7.369366 6.586030 7.302406 31 C 14.461245 13.210605 11.012322 10.272372 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926670 6.569235 5.719339 6.871109 38 H 11.522327 9.867794 8.189737 7.385169 8.449947 39 H 13.682587 12.140149 10.260362 9.483563 10.437560 40 H 12.512361 11.531969 9.160551 8.449956 8.999851 41 H 10.077631 9.080779 6.732680 5.969645 6.562224 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705747 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048755 10.088832 10.430413 9.805609 8.779362 27 C 10.275368 11.253246 11.503376 10.835441 9.863223 28 C 10.512875 11.390702 11.470438 10.711321 9.816815 29 C 9.563070 10.378004 10.344469 9.516554 8.661261 30 C 8.235250 9.107325 9.142939 8.332713 7.410634 31 C 11.874683 12.704811 12.722647 11.944650 11.101136 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342709 5.493375 6.405762 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373765 8.577655 9.255142 8.855638 7.743026 38 H 9.095134 10.202240 10.681339 10.143362 9.077818 39 H 11.158353 12.159874 12.469884 11.843471 10.861281 40 H 9.973807 10.692056 10.518508 9.628851 8.861469 41 H 7.565642 8.370752 8.294126 7.412821 6.527027 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644150 6.322355 6.649232 8.022107 35 H 6.056276 7.133890 9.250815 8.982449 10.017717 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133695 5.936092 7.128257 43 H 2.765434 3.474372 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811921 14.033680 13.027215 11.697756 33 H 9.555831 10.908413 11.468518 10.769630 9.398363 34 H 9.038789 10.321392 10.698953 9.861147 8.512335 35 H 11.270747 12.297703 12.211107 11.068536 9.921846 36 H 6.274913 7.346565 7.334563 6.233375 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339640 9.488948 9.597129 8.568700 7.281111 43 H 7.718090 8.967566 9.323442 8.503249 7.176485 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278541 3.877402 0.000000 35 H 13.419810 6.261020 7.391818 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619138 10.759334 7.263581 7.076421 10.179768 38 H 4.588183 12.562374 9.287621 8.956641 11.550642 39 H 2.678195 14.696073 11.626609 11.137079 13.265694 40 H 2.681361 13.367255 11.395957 10.372145 11.184378 41 H 4.606064 10.951525 8.968756 7.955432 9.059488 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699450 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119616 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516234 10.423515 8.900911 43 H 3.316839 6.057357 7.686068 9.792395 9.029874 41 42 43 41 H 0.000000 42 H 6.538394 0.000000 43 H 6.660006 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697977333 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000006 -0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2441 2286. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2738 2503. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 4 cycles NFock= 4 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 0.000000147 -0.000000060 -0.000000100 2 9 -0.000000548 0.000000233 0.000000241 3 9 -0.000000283 0.000000151 0.000000079 4 8 -0.000000123 0.000000114 -0.000000148 5 1 -0.000000146 0.000000095 -0.000000061 6 7 -0.000000482 0.000000403 -0.000000387 7 7 -0.000000452 0.000000352 -0.000000262 8 7 -0.000000335 0.000000273 -0.000000270 9 7 0.000000167 -0.000000126 0.000000096 10 7 0.000000862 -0.000000585 0.000000302 11 6 -0.000000541 0.000000388 -0.000000318 12 6 -0.000000344 0.000000299 -0.000000392 13 6 -0.000000213 0.000000184 -0.000000229 14 6 -0.000000163 0.000000119 -0.000000115 15 6 -0.000000287 0.000000142 0.000000060 16 6 -0.000000374 0.000000169 0.000000082 17 6 -0.000000493 0.000000213 0.000000197 18 6 -0.000000526 0.000000209 0.000000285 19 6 -0.000000468 0.000000194 0.000000232 20 6 -0.000000352 0.000000168 0.000000121 21 6 -0.000000046 0.000000039 -0.000000039 22 6 0.000000072 -0.000000062 0.000000001 23 6 0.000000307 -0.000000113 -0.000000068 24 6 0.000000312 -0.000000205 -0.000000008 25 6 0.000000431 -0.000000279 0.000000064 26 6 0.000000574 -0.000000325 -0.000000003 27 6 0.000000687 -0.000000487 0.000000079 28 6 0.000000657 -0.000000437 0.000000180 29 6 0.000000528 -0.000000320 0.000000170 30 6 0.000000415 -0.000000314 0.000000143 31 6 0.000000736 -0.000000469 0.000000375 32 1 -0.000000652 0.000000464 -0.000000310 33 1 -0.000000265 0.000000273 -0.000000404 34 1 -0.000000339 0.000000176 0.000000030 35 1 -0.000000608 0.000000223 0.000000384 36 1 -0.000000074 0.000000054 0.000000041 37 1 0.000000407 -0.000000160 -0.000000135 38 1 0.000000580 -0.000000301 -0.000000023 39 1 0.000000775 -0.000000467 0.000000097 40 1 0.000000495 -0.000000357 0.000000312 41 1 0.000000300 -0.000000229 0.000000199 42 1 -0.000000225 0.000000200 -0.000000190 43 1 -0.000000115 0.000000161 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000015 Search for a local minimum. Step number 46 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 46 DE= 3.37D-11 DEPred=-1.46D-12 R=-2.30D+01 Trust test=-2.30D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00375 0.00477 0.00525 0.00884 Eigenvalues --- 0.01232 0.01473 0.01481 0.01623 0.01736 Eigenvalues --- 0.01758 0.01790 0.01950 0.01980 0.02012 Eigenvalues --- 0.02019 0.02052 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02137 0.02160 0.02167 0.02219 Eigenvalues --- 0.02252 0.02287 0.02317 0.02420 0.02445 Eigenvalues --- 0.02525 0.03668 0.04596 0.04825 0.05508 Eigenvalues --- 0.05619 0.06293 0.06460 0.07132 0.07677 Eigenvalues --- 0.07944 0.08003 0.09490 0.12709 0.13213 Eigenvalues --- 0.15351 0.15593 0.15743 0.15975 0.15985 Eigenvalues --- 0.15997 0.16002 0.16008 0.16029 0.16129 Eigenvalues --- 0.16279 0.17169 0.19208 0.19710 0.22026 Eigenvalues --- 0.22785 0.22804 0.23049 0.23560 0.23795 Eigenvalues --- 0.23999 0.24262 0.24472 0.24710 0.24904 Eigenvalues --- 0.25068 0.25130 0.25286 0.25681 0.25805 Eigenvalues --- 0.26248 0.27852 0.31300 0.32766 0.33706 Eigenvalues --- 0.34350 0.34655 0.35009 0.35109 0.35307 Eigenvalues --- 0.35381 0.35403 0.35462 0.35571 0.35681 Eigenvalues --- 0.35937 0.35982 0.36289 0.36781 0.38691 Eigenvalues --- 0.39305 0.39802 0.40479 0.41420 0.41910 Eigenvalues --- 0.42697 0.43071 0.44126 0.44379 0.44909 Eigenvalues --- 0.45368 0.45863 0.46033 0.46121 0.48534 Eigenvalues --- 0.48623 0.49636 0.50607 0.50749 0.51092 Eigenvalues --- 0.52225 0.53185 0.53784 0.54781 0.54932 Eigenvalues --- 0.58723 0.64775 1.25637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.09202787D-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= 6.69852483D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000373 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 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1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 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-0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.139540D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324019 7.730575 2 9 0 -0.344251 7.440159 1.384531 3 9 0 2.915353 10.184018 4.809391 4 8 0 2.686181 5.923225 5.016099 5 1 0 1.735405 5.738938 4.989466 6 7 0 5.236106 6.059180 1.637513 7 7 0 4.965885 8.136660 2.516513 8 7 0 4.761265 7.181195 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067842 9.174042 15.990754 11 6 0 5.245782 7.410731 1.445529 12 6 0 4.924328 5.954573 2.918373 13 6 0 4.394758 7.545817 4.820638 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182032 7.417226 3.178969 17 6 0 0.432390 8.130340 2.249842 18 6 0 0.407835 9.530790 2.237801 19 6 0 1.238044 10.189715 3.119848 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527475 7.837071 6.468329 22 6 0 2.183978 7.111989 7.598934 23 6 0 1.745900 5.482403 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077573 6.425056 12.172561 27 6 0 0.734534 6.900028 13.431554 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762319 9.173458 12.570017 30 6 0 1.104879 8.688511 11.315137 31 6 0 0.219767 8.774272 14.936545 32 1 0 5.470913 7.871226 0.493524 33 1 0 4.804864 5.041985 3.483011 34 1 0 1.166301 6.335716 3.134646 35 1 0 -0.299554 10.040785 1.586728 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592150 4.604222 9.982735 38 1 0 1.201869 5.356305 12.037510 39 1 0 0.591748 6.210781 14.256197 40 1 0 0.638830 10.238800 12.729910 41 1 0 1.251182 9.371924 10.487408 42 1 0 4.648195 8.594786 4.955049 43 1 0 4.966105 6.936345 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754258 5.697455 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520248 3.771519 2.878517 3.681245 9 N 2.616287 7.703124 4.777766 4.227816 4.255529 10 N 9.385756 14.711373 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576994 5.684854 5.049766 3.067693 3.808563 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552811 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862924 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717026 4.213528 2.887283 2.982585 23 C 1.704732 8.485618 6.655283 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933668 4.883936 25 C 4.012792 9.845781 7.107445 6.396317 6.323454 26 C 4.706611 10.928568 8.468973 7.352169 7.245713 27 C 6.088151 12.107282 9.480625 8.693845 8.580136 28 C 6.798244 12.317184 9.330747 9.185171 9.089407 29 C 6.343470 11.372947 8.116903 8.445527 8.378997 30 C 5.031726 10.113125 6.916581 7.058696 7.007971 31 C 8.225624 13.629199 10.574158 10.612583 10.509748 32 H 8.349445 5.898800 5.523278 5.657131 6.222070 33 H 5.002717 6.055430 5.636492 2.759667 3.489517 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258580 7.723243 5.253965 5.122582 38 H 4.416056 10.964437 8.859376 7.198943 7.078559 39 H 6.773700 12.964075 10.508468 9.478857 9.348951 40 H 7.177345 11.726741 8.241370 9.072965 9.020294 41 H 4.984250 9.441371 5.972340 6.624799 6.607604 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904143 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615689 14.421156 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585488 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612512 2.446277 1.448307 4.683713 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689113 12.124311 16 C 4.544875 3.908194 3.598613 5.629371 12.991937 17 C 5.266910 4.541336 4.596012 6.678353 13.789568 18 C 5.977008 4.774631 5.097619 6.925941 13.765800 19 C 5.936592 4.298354 4.646000 6.192458 12.976793 20 C 5.276628 3.572546 3.634058 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392554 2.446184 5.404389 26 C 11.332011 10.549304 9.482359 3.731144 4.842262 27 C 12.651900 11.771648 10.750399 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216102 10.946135 10.139627 4.228818 3.520029 30 C 10.846050 9.624327 8.787645 2.840786 4.844834 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345250 4.249980 3.708040 5.831787 13.223415 35 H 6.819039 5.675830 6.109614 7.846294 14.431941 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221607 8.922145 7.689549 3.348689 7.728850 38 H 11.177165 10.608843 9.457292 4.089596 5.640516 39 H 13.447090 12.675261 11.606776 5.838268 3.496379 40 H 12.713985 11.289635 10.589197 4.865104 3.502314 41 H 10.255463 8.880319 8.148352 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239327 2.082120 4.546571 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578790 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156361 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576965 2.583063 3.655376 23 C 8.876996 7.209598 5.656111 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016733 6.190188 7.090646 26 C 11.550530 10.032889 8.143131 7.334170 8.308108 27 C 12.817058 11.356726 9.378814 8.593872 9.504052 28 C 13.086505 11.800913 9.638316 8.875975 9.655151 29 C 12.122825 10.992624 8.711872 7.961547 8.634235 30 C 10.779098 9.621239 7.369366 6.586030 7.302406 31 C 14.461245 13.210604 11.012321 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926668 6.569234 5.719339 6.871110 38 H 11.522324 9.867790 8.189733 7.385169 8.449949 39 H 13.682585 12.140146 10.260359 9.483563 10.437562 40 H 12.512363 11.531971 9.160553 8.449956 8.999851 41 H 10.077633 9.080781 6.732683 5.969646 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516285 4.321197 23 C 6.512958 7.711422 8.311480 7.842809 6.713992 24 C 6.612311 7.705748 8.076702 7.444530 6.350606 25 C 7.919045 8.924044 9.173564 8.481152 7.461419 26 C 9.048757 10.088835 10.430417 9.805612 8.779363 27 C 10.275371 11.253250 11.503380 10.835444 9.863224 28 C 10.512877 11.390704 11.470440 10.711322 9.816816 29 C 9.563070 10.378004 10.344469 9.516554 8.661262 30 C 8.235250 9.107324 9.142939 8.332713 7.410634 31 C 11.874684 12.704813 12.722649 11.944652 11.101137 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342709 5.493375 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255144 8.855639 7.743027 38 H 9.095138 10.202245 10.681344 10.143365 9.077819 39 H 11.158356 12.159878 12.469889 11.843474 10.861283 40 H 9.973806 10.692054 10.518507 9.628850 8.861469 41 H 7.565640 8.370749 8.294124 7.412820 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248797 8.696735 34 H 3.901321 4.644150 6.322356 6.649233 8.022108 35 H 6.056277 7.133891 9.250816 8.982450 10.017719 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936092 7.128256 43 H 2.765434 3.474371 5.223346 5.385117 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027216 11.697757 33 H 9.555829 10.908411 11.468517 10.769630 9.398364 34 H 9.038792 10.321394 10.698955 9.861146 8.512335 35 H 11.270752 12.297707 12.211109 11.068536 9.921846 36 H 6.274913 7.346564 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339637 9.488946 9.597129 8.568701 7.281112 43 H 7.718086 8.967563 9.323441 8.503250 7.176486 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088312 5.278542 3.877402 0.000000 35 H 13.419813 6.261020 7.391818 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526667 5.863208 37 H 6.619138 10.759333 7.263579 7.076422 10.179770 38 H 4.588183 12.562371 9.287617 8.956645 11.550648 39 H 2.678195 14.696071 11.626606 11.137083 13.265700 40 H 2.681361 13.367257 11.395958 10.372144 11.184377 41 H 4.606064 10.951527 8.968757 7.955430 9.059485 42 H 10.921239 4.594084 3.848875 4.532202 6.157655 43 H 10.699449 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109265 8.516230 10.423512 8.900913 43 H 3.316839 6.057356 7.686062 9.792390 9.029876 41 42 43 41 H 0.000000 42 H 6.538397 0.000000 43 H 6.660009 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697448838 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000005 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3220 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 2 cycles NFock= 2 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 0.000000107 -0.000000037 0.000000049 2 9 -0.000000597 0.000000171 0.000000177 3 9 -0.000000250 0.000000190 0.000000125 4 8 -0.000000159 0.000000116 -0.000000135 5 1 -0.000000116 0.000000097 -0.000000074 6 7 -0.000000485 0.000000420 -0.000000357 7 7 -0.000000442 0.000000395 -0.000000279 8 7 -0.000000344 0.000000253 -0.000000230 9 7 0.000000164 -0.000000326 0.000000118 10 7 0.000000875 -0.000000602 0.000000258 11 6 -0.000000545 0.000000343 -0.000000324 12 6 -0.000000335 0.000000272 -0.000000435 13 6 -0.000000218 0.000000189 -0.000000178 14 6 -0.000000216 0.000000138 -0.000000032 15 6 -0.000000204 0.000000022 0.000000148 16 6 -0.000000330 0.000000177 0.000000123 17 6 -0.000000530 0.000000084 0.000000187 18 6 -0.000000684 -0.000000066 0.000000105 19 6 -0.000000408 0.000000989 0.000000296 20 6 -0.000000236 -0.000000164 0.000000225 21 6 -0.000000082 0.000000005 0.000000058 22 6 0.000000093 0.000000032 -0.000000020 23 6 0.000000327 -0.000000029 -0.000000153 24 6 0.000000339 -0.000000139 -0.000000133 25 6 0.000000429 -0.000000305 0.000000085 26 6 0.000000590 -0.000000280 -0.000000103 27 6 0.000000700 -0.000000609 0.000000034 28 6 0.000000670 -0.000000462 0.000000135 29 6 0.000000556 -0.000000255 0.000000067 30 6 0.000000435 -0.000000399 0.000000111 31 6 0.000000689 -0.000000405 0.000000543 32 1 -0.000000652 0.000000475 -0.000000318 33 1 -0.000000264 0.000000285 -0.000000405 34 1 -0.000000345 0.000000171 0.000000023 35 1 -0.000000662 0.000000289 0.000000329 36 1 -0.000000070 -0.000000021 0.000000026 37 1 0.000000423 -0.000000079 -0.000000194 38 1 0.000000558 -0.000000253 -0.000000002 39 1 0.000000758 -0.000000454 0.000000111 40 1 0.000000501 -0.000000353 0.000000335 41 1 0.000000302 -0.000000244 0.000000244 42 1 -0.000000221 0.000000191 -0.000000202 43 1 -0.000000121 0.000000176 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000989 RMS 0.000000342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000072 Search for a local minimum. Step number 47 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 47 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00378 0.00470 0.00522 0.00887 Eigenvalues --- 0.01235 0.01472 0.01481 0.01624 0.01736 Eigenvalues --- 0.01758 0.01786 0.01950 0.01991 0.02014 Eigenvalues --- 0.02019 0.02046 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02133 0.02160 0.02168 0.02211 Eigenvalues --- 0.02250 0.02288 0.02313 0.02420 0.02446 Eigenvalues --- 0.02527 0.03666 0.04597 0.04825 0.05509 Eigenvalues --- 0.05627 0.06313 0.06486 0.07151 0.07673 Eigenvalues --- 0.07952 0.08003 0.09495 0.12700 0.13333 Eigenvalues --- 0.15392 0.15559 0.15743 0.15964 0.15987 Eigenvalues --- 0.15997 0.16004 0.16008 0.16033 0.16126 Eigenvalues --- 0.16257 0.17167 0.19160 0.19787 0.22029 Eigenvalues --- 0.22781 0.22811 0.23051 0.23570 0.23806 Eigenvalues --- 0.24004 0.24264 0.24474 0.24724 0.24905 Eigenvalues --- 0.25071 0.25131 0.25279 0.25677 0.25805 Eigenvalues --- 0.26273 0.27859 0.31273 0.32693 0.33710 Eigenvalues --- 0.34352 0.34659 0.34999 0.35093 0.35301 Eigenvalues --- 0.35381 0.35402 0.35451 0.35575 0.35670 Eigenvalues --- 0.35949 0.35991 0.36357 0.36788 0.38712 Eigenvalues --- 0.39302 0.39802 0.40394 0.41438 0.41907 Eigenvalues --- 0.42750 0.43159 0.44168 0.44486 0.44911 Eigenvalues --- 0.45361 0.45894 0.46047 0.46188 0.48538 Eigenvalues --- 0.48701 0.49657 0.50618 0.50764 0.51012 Eigenvalues --- 0.52197 0.53137 0.54045 0.54806 0.54980 Eigenvalues --- 0.58745 0.64811 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.34124553D-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= 6.21480720D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005086 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22147 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55518 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 -0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61984 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 0.00000 0.00000 0.00001 0.00001 -2.91607 D6 -0.82232 0.00000 0.00000 0.00001 0.00001 -0.82231 D7 1.26328 0.00000 0.00000 0.00001 0.00001 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31261 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85543 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00001 -0.00001 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 -0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 -0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04855 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18762 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00008 -0.00008 0.06738 D82 -3.07435 -0.00000 0.00000 -0.00008 -0.00008 -3.07443 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14015 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13551 D94 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.092588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176989 5.324020 7.730580 2 9 0 -0.344249 7.440115 1.384533 3 9 0 2.915322 10.184018 4.809387 4 8 0 2.686199 5.923224 5.016105 5 1 0 1.735425 5.738927 4.989468 6 7 0 5.236115 6.059207 1.637510 7 7 0 4.965880 8.136684 2.516513 8 7 0 4.761267 7.181216 3.467745 9 7 0 1.865144 7.709363 8.759099 10 7 0 -0.067837 9.174048 15.990754 11 6 0 5.245781 7.410758 1.445527 12 6 0 4.924338 5.954596 2.918370 13 6 0 4.394759 7.545834 4.820638 14 6 0 2.881730 7.326968 5.121205 15 6 0 1.988123 8.114291 4.089122 16 6 0 1.182034 7.417203 3.178970 17 6 0 0.432383 8.130306 2.249843 18 6 0 0.407811 9.530756 2.237799 19 6 0 1.238012 10.189694 3.119845 20 6 0 2.024314 9.510118 4.007806 21 6 0 2.527475 7.837072 6.468330 22 6 0 2.183985 7.111989 7.598936 23 6 0 1.745915 5.482403 9.372286 24 6 0 1.628207 6.826045 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077485 6.425050 12.172540 27 6 0 0.734446 6.900024 13.431533 28 6 0 0.573813 8.280423 13.638679 29 6 0 0.762410 9.173466 12.570038 30 6 0 1.104969 8.688518 11.315157 31 6 0 0.219771 8.774276 14.936545 32 1 0 5.470908 7.871255 0.493523 33 1 0 4.804880 5.042007 3.483007 34 1 0 1.166316 6.335693 3.134648 35 1 0 -0.299584 10.040742 1.586725 36 1 0 2.528188 8.913196 6.597671 37 1 0 1.592178 4.604221 9.982740 38 1 0 1.201703 5.356293 12.037473 39 1 0 0.591589 6.210771 14.256159 40 1 0 0.638990 10.238815 12.729946 41 1 0 1.251339 9.371936 10.487444 42 1 0 4.648184 8.594806 4.955047 43 1 0 4.966113 6.936368 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718224 5.466575 0.000000 4 O 2.826078 4.967182 4.271955 0.000000 5 H 2.807281 4.496069 4.602545 0.968838 0.000000 6 N 6.857423 5.754247 5.697452 4.235028 4.857265 7 N 6.547938 5.473944 3.695083 4.042810 4.722349 8 N 5.319721 5.520245 3.771518 2.878519 3.681244 9 N 2.616287 7.703125 4.777763 4.227816 4.255533 10 N 9.385757 14.711378 11.616464 11.772659 11.665338 11 C 7.298894 5.590440 4.943437 4.638237 5.260906 12 C 5.576999 5.684842 5.049763 3.067694 3.808560 13 C 4.280505 5.854587 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874212 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479392 2.552809 16 C 5.107691 2.355859 3.649358 2.805272 2.529971 17 C 6.399795 1.352140 4.115092 4.195606 3.862920 18 C 7.141237 2.380008 3.650675 5.091594 4.869518 19 C 6.768703 3.615943 2.380746 4.888335 4.853064 20 C 5.604085 4.095921 1.374980 3.784253 3.907556 21 C 2.833998 5.852296 2.900116 2.407689 2.686371 22 C 1.792823 6.717026 4.213526 2.887282 2.982588 23 C 1.704731 8.485613 6.655280 4.478255 4.390331 24 C 2.575649 8.616449 6.110568 4.933668 4.883938 25 C 4.012791 9.845779 7.107441 6.396315 6.323457 26 C 4.706611 10.928531 8.468973 7.352167 7.245701 27 C 6.088151 12.107250 9.480624 8.693843 8.580127 28 C 6.798244 12.317186 9.330741 9.185170 9.089411 29 C 6.343471 11.372982 8.116892 8.445528 8.379013 30 C 5.031726 10.113162 6.916570 7.058697 7.007989 31 C 8.225625 13.629202 10.574152 10.612582 10.509753 32 H 8.349450 5.898799 5.523276 5.657135 6.222072 33 H 5.002722 6.055415 5.636488 2.759664 3.489510 34 H 4.813266 2.562120 4.546799 2.453580 2.029869 35 H 8.131903 2.608857 4.554306 6.134290 5.850259 36 H 3.780080 6.131694 2.227739 3.386186 3.645651 37 H 2.435639 9.258575 7.723240 5.253962 5.122582 38 H 4.416056 10.964370 8.859381 7.198940 7.078534 39 H 6.773700 12.964022 10.508469 9.478854 9.348934 40 H 7.177346 11.726802 8.241355 9.072967 9.020319 41 H 4.984251 9.441442 5.972324 6.624802 6.607635 42 H 4.950599 6.245500 2.355764 3.315187 4.079387 43 H 3.904148 6.752719 3.907100 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363682 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615689 14.421151 13.568986 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585485 12 C 1.322403 2.219171 1.353883 6.822902 14.358757 13 C 3.612512 2.446278 1.448308 4.683713 12.138259 14 C 4.391637 3.432746 2.507556 3.796570 11.413095 15 C 4.558862 3.367586 2.991165 4.689113 12.124311 16 C 4.544867 3.908195 3.598610 5.629372 12.991939 17 C 5.266901 4.541338 4.596009 6.678354 13.789570 18 C 5.976999 4.774633 5.097617 6.925940 13.765800 19 C 5.936587 4.298355 4.645999 6.192456 12.976790 20 C 5.276623 3.572546 3.634056 5.083585 12.168857 21 C 5.816730 4.653219 3.797827 2.388014 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792436 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380524 8.392556 2.446184 5.404389 26 C 11.332030 10.549321 9.482379 3.731146 4.842263 27 C 12.651916 11.771662 10.750416 4.874951 3.516313 28 C 13.065179 11.958825 11.054001 5.079759 2.596639 29 C 12.216088 10.946115 10.139609 4.228815 3.520030 30 C 10.846036 9.624308 8.787626 2.840783 4.844834 31 C 14.470647 13.311246 12.437701 6.480906 1.163568 32 H 2.155772 2.101903 3.134604 9.019284 16.508759 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345242 4.249982 3.708037 5.831790 13.223420 35 H 6.819030 5.675831 6.109611 7.846294 14.431941 36 H 6.330981 4.816759 4.216970 2.561369 9.748712 37 H 9.221612 8.922147 7.689551 3.348688 7.728855 38 H 11.177199 10.608877 9.457329 4.089600 5.640516 39 H 13.447115 12.675285 11.606803 5.838270 3.496379 40 H 12.713961 11.289603 10.589166 4.865101 3.502314 41 H 10.255435 8.880282 8.148315 2.475497 5.662667 42 H 4.216750 2.501451 2.055017 4.795845 12.015124 43 H 3.994597 3.239326 2.082121 4.546573 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483369 2.535964 0.000000 14 C 4.371083 3.302747 1.558043 0.000000 15 C 4.253926 3.828355 2.578790 1.575947 0.000000 16 C 4.418020 4.026409 3.610155 2.582515 1.401459 17 C 4.932897 5.035703 4.759308 3.858675 2.409051 18 C 5.341165 5.800959 5.148468 4.392151 2.816231 19 C 5.156359 5.618331 4.455080 3.860369 2.410282 20 C 4.620653 4.715797 3.184040 2.596336 1.398662 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576965 2.583063 3.655375 23 C 8.876999 7.209603 5.656114 4.771183 5.907396 24 C 9.076757 7.634826 5.698006 4.821300 5.816436 25 C 10.440076 9.061155 7.016734 6.190187 7.090644 26 C 11.550546 10.032910 8.143152 7.334172 8.308096 27 C 12.817072 11.356744 9.378831 8.593873 9.504041 28 C 13.086503 11.800914 9.638314 8.875974 9.655150 29 C 12.122809 10.992609 8.711851 7.961543 8.634244 30 C 10.779081 9.621224 7.369344 6.586026 7.302417 31 C 14.461242 13.210605 11.012319 10.272372 11.010415 32 H 1.081227 3.138822 4.470785 5.330623 5.011705 33 H 3.155424 1.079770 2.868206 3.406355 4.211939 34 H 4.544330 3.783483 3.837948 2.805652 2.179403 35 H 6.139041 6.764557 6.222509 5.475206 3.899591 36 H 6.015581 5.294535 2.917467 2.195691 2.687516 37 H 9.701004 7.926672 6.569235 5.719337 6.871107 38 H 11.522357 9.867827 8.189774 7.385175 8.449929 39 H 13.682608 12.140173 10.260388 9.483566 10.437545 40 H 12.512335 11.531945 9.160518 8.449950 8.999867 41 H 10.077602 9.080750 6.732639 5.969639 6.562245 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785934 1.092871 2.158812 3.509755 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439741 1.400717 0.000000 19 C 2.773686 2.376346 1.378927 0.000000 20 C 2.403476 2.743822 2.397172 1.366956 0.000000 21 C 3.578602 4.719219 5.025827 4.290676 3.017686 22 C 4.542374 5.719954 6.143860 5.516284 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713988 24 C 6.612310 7.705745 8.076698 7.444526 6.350602 25 C 7.919044 8.924041 9.173560 8.481148 7.461415 26 C 9.048735 10.088804 10.430386 9.805590 8.779351 27 C 10.275352 11.253223 11.503353 10.835424 9.863213 28 C 10.512878 11.390703 11.470438 10.711318 9.816813 29 C 9.563090 10.378031 10.344494 9.516567 8.661267 30 C 8.235273 9.107354 9.142966 8.332729 7.410641 31 C 11.874686 12.704815 12.722648 11.944648 11.101134 32 H 5.080574 5.342144 5.606371 5.494555 5.187973 33 H 4.342696 5.493362 6.405750 6.273206 5.288760 34 H 1.082532 2.131238 3.404130 3.854696 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397603 36 H 3.967070 4.889675 4.887317 3.922917 2.705107 37 H 7.373762 8.577651 9.255138 8.855635 7.743023 38 H 9.095098 10.202191 10.681293 10.143331 9.077802 39 H 11.158325 12.159835 12.469846 11.843445 10.861268 40 H 9.973842 10.692102 10.518552 9.628877 8.861480 41 H 7.565684 8.370807 8.294179 7.412855 6.527043 42 H 4.068832 5.030593 5.122520 4.188186 2.935942 43 H 4.478333 5.719131 6.190015 5.501711 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819458 2.447903 0.000000 24 C 3.549373 2.239712 1.400589 0.000000 25 C 4.826225 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516821 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444949 6.358961 5.234964 4.283848 2.807752 29 C 6.490935 5.566185 4.981651 3.770207 2.428847 30 C 5.122521 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240823 32 H 6.660577 7.865573 9.920415 10.076462 11.420407 33 H 4.680932 5.300452 6.650927 7.248801 8.696739 34 H 3.901324 4.644152 6.322354 6.649233 8.022108 35 H 6.056278 7.133890 9.250810 8.982446 10.017716 36 H 1.083869 2.089342 4.481158 3.886034 4.940409 37 H 4.865921 3.510222 1.080506 2.234306 2.943610 38 H 6.239173 4.873187 2.723103 2.752474 2.168672 39 H 8.187966 6.904096 5.071017 4.664931 3.412207 40 H 6.967250 6.204136 5.926434 4.637627 3.412122 41 H 4.487495 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906555 6.133695 5.936092 7.128255 43 H 2.765434 3.474373 5.223352 5.385122 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418145 1.388253 0.000000 31 C 3.727501 2.458205 1.433071 2.460522 3.728992 32 H 12.561573 13.811932 14.033677 13.027199 11.697740 33 H 9.555851 10.908430 11.468520 10.769617 9.398350 34 H 9.038770 10.321377 10.698958 9.861170 8.512360 35 H 11.270716 12.297675 12.211108 11.068566 9.921879 36 H 6.274916 7.346566 7.334560 6.233368 4.932617 37 H 2.894054 4.230908 5.283693 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084199 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159941 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339661 9.488964 9.597125 8.568674 7.281082 43 H 7.718120 8.967591 9.323442 8.503223 7.176456 31 32 33 34 35 31 C 0.000000 32 H 15.394505 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088317 5.278543 3.877387 0.000000 35 H 13.419813 6.261018 7.391806 4.274613 0.000000 36 H 8.653607 6.856083 5.465397 4.526670 5.863211 37 H 6.619142 10.759336 7.263584 7.076420 10.179764 38 H 4.588183 12.562401 9.287656 8.956604 11.550587 39 H 2.678196 14.696092 11.626636 11.137052 13.265649 40 H 2.681361 13.367229 11.395935 10.372182 11.184432 41 H 4.606064 10.951497 8.968729 7.955477 9.059551 42 H 10.921234 4.594083 3.848875 4.532202 6.157657 43 H 10.699449 5.142672 2.790223 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558963 0.000000 38 H 6.633443 2.222613 0.000000 39 H 8.349009 4.673788 2.454576 0.000000 40 H 6.552185 6.340690 4.963384 4.307750 0.000000 41 H 4.119602 4.806454 4.304700 4.963008 2.480980 42 H 2.700735 7.109265 8.516276 10.423544 8.900868 43 H 3.316839 6.057359 7.686124 9.792435 9.029830 41 42 43 41 H 0.000000 42 H 6.538341 0.000000 43 H 6.659951 1.782308 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): 0.3101733 0.0577593 0.0546124 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 2787.1699623819 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000070 -0.000041 0.000023 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1780 1235. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.57D-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 0.000000224 -0.000000079 -0.000000330 2 9 -0.000000452 0.000000346 0.000000373 3 9 -0.000000313 0.000000119 0.000000035 4 8 -0.000000260 0.000000116 -0.000000175 5 1 0.000000013 0.000000131 -0.000000042 6 7 -0.000000560 0.000000349 -0.000000290 7 7 -0.000000463 0.000000293 -0.000000224 8 7 -0.000000402 0.000000297 -0.000000203 9 7 0.000000201 0.000000026 -0.000000093 10 7 0.000000835 -0.000000563 0.000000363 11 6 -0.000000493 0.000000473 -0.000000377 12 6 -0.000000274 0.000000264 -0.000000403 13 6 -0.000000148 0.000000190 -0.000000396 14 6 0.000000083 -0.000000129 0.000000079 15 6 -0.000000457 0.000000585 -0.000000056 16 6 -0.000000514 0.000000121 -0.000000001 17 6 -0.000000530 0.000000150 0.000000073 18 6 -0.000000439 0.000000379 0.000000430 19 6 -0.000000406 -0.000000327 0.000000250 20 6 -0.000000489 0.000000335 -0.000000002 21 6 -0.000000088 0.000000089 -0.000000038 22 6 0.000000052 -0.000000031 -0.000000077 23 6 0.000000277 -0.000000247 0.000000065 24 6 0.000000297 -0.000000234 0.000000012 25 6 0.000000434 -0.000000265 0.000000098 26 6 0.000000512 -0.000000368 0.000000238 27 6 0.000000658 -0.000000212 0.000000210 28 6 0.000000624 -0.000000352 0.000000280 29 6 0.000000457 -0.000000510 0.000000392 30 6 0.000000362 -0.000000109 0.000000299 31 6 0.000000881 -0.000000662 -0.000000113 32 1 -0.000000654 0.000000476 -0.000000307 33 1 -0.000000256 0.000000290 -0.000000424 34 1 -0.000000303 0.000000204 0.000000043 35 1 -0.000000554 0.000000179 0.000000437 36 1 -0.000000040 0.000000056 0.000000004 37 1 0.000000376 -0.000000271 -0.000000036 38 1 0.000000617 -0.000000363 -0.000000042 39 1 0.000000803 -0.000000433 0.000000024 40 1 0.000000498 -0.000000440 0.000000270 41 1 0.000000293 -0.000000226 0.000000136 42 1 -0.000000226 0.000000168 -0.000000183 43 1 -0.000000177 0.000000184 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000074 Search for a local minimum. Step number 48 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 48 DE= 3.18D-11 DEPred=-1.09D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00363 0.00476 0.00523 0.00885 Eigenvalues --- 0.01232 0.01474 0.01483 0.01623 0.01736 Eigenvalues --- 0.01758 0.01793 0.01950 0.01983 0.02013 Eigenvalues --- 0.02019 0.02053 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02138 0.02160 0.02167 0.02223 Eigenvalues --- 0.02254 0.02293 0.02321 0.02420 0.02445 Eigenvalues --- 0.02527 0.03675 0.04595 0.04828 0.05509 Eigenvalues --- 0.05632 0.06292 0.06479 0.07133 0.07675 Eigenvalues --- 0.07933 0.08003 0.09496 0.12693 0.13210 Eigenvalues --- 0.15374 0.15577 0.15746 0.15962 0.15986 Eigenvalues --- 0.15997 0.16004 0.16008 0.16030 0.16127 Eigenvalues --- 0.16275 0.17183 0.19169 0.19777 0.22027 Eigenvalues --- 0.22769 0.22818 0.23051 0.23569 0.23807 Eigenvalues --- 0.24011 0.24264 0.24476 0.24724 0.24903 Eigenvalues --- 0.25068 0.25129 0.25280 0.25708 0.25810 Eigenvalues --- 0.26252 0.27866 0.31292 0.32743 0.33695 Eigenvalues --- 0.34355 0.34657 0.35004 0.35116 0.35306 Eigenvalues --- 0.35382 0.35403 0.35455 0.35571 0.35672 Eigenvalues --- 0.35946 0.35991 0.36293 0.36765 0.38686 Eigenvalues --- 0.39334 0.39777 0.40447 0.41477 0.41908 Eigenvalues --- 0.42678 0.43102 0.44160 0.44399 0.44908 Eigenvalues --- 0.45363 0.45877 0.46042 0.46153 0.48480 Eigenvalues --- 0.48656 0.49608 0.50612 0.50759 0.51101 Eigenvalues --- 0.52214 0.53148 0.53860 0.54744 0.54939 Eigenvalues --- 0.58723 0.64796 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.92855426D-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: 0.34867 0.65133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003294 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 3.38794 0.00000 0.00000 -0.00000 0.00000 3.38794 R2 3.22147 0.00000 0.00000 -0.00000 0.00000 3.22148 R3 2.55518 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 -0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 -0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 0.00000 -0.00000 2.58317 R31 2.61984 0.00000 0.00000 -0.00000 0.00000 2.61984 R32 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 0.00000 2.04921 R40 2.65519 -0.00000 -0.00000 0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 -0.00000 0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 -0.00000 0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 -0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 0.00000 2.26219 A8 1.96591 0.00000 -0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 0.00000 -0.00000 1.83184 A22 1.94659 0.00000 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-0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 -0.00000 0.00000 -0.00000 3.13885 D98 -0.00190 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.940663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176978 5.324020 7.730577 2 9 0 -0.344253 7.440144 1.384536 3 9 0 2.915344 10.184018 4.809390 4 8 0 2.686190 5.923225 5.016102 5 1 0 1.735415 5.738935 4.989466 6 7 0 5.236109 6.059188 1.637512 7 7 0 4.965882 8.136667 2.516511 8 7 0 4.761267 7.181201 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990753 11 6 0 5.245779 7.410739 1.445526 12 6 0 4.924334 5.954580 2.918372 13 6 0 4.394760 7.545823 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988127 8.114299 4.089123 16 6 0 1.182032 7.417218 3.178972 17 6 0 0.432386 8.130329 2.249846 18 6 0 0.407824 9.530779 2.237804 19 6 0 1.238033 10.189708 3.119849 20 6 0 2.024330 9.510126 4.007809 21 6 0 2.527478 7.837072 6.468330 22 6 0 2.183982 7.111990 7.598935 23 6 0 1.745905 5.482403 9.372283 24 6 0 1.628205 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077541 6.425054 12.172553 27 6 0 0.734501 6.900027 13.431545 28 6 0 0.573810 8.280421 13.638678 29 6 0 0.762350 9.173461 12.570024 30 6 0 1.104911 8.688514 11.315143 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470907 7.871234 0.493520 33 1 0 4.804874 5.041992 3.483010 34 1 0 1.166305 6.335708 3.134649 35 1 0 -0.299568 10.040771 1.586732 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592159 4.604222 9.982736 38 1 0 1.201810 5.356301 12.037496 39 1 0 0.591690 6.210777 14.256182 40 1 0 0.638885 10.238805 12.729922 41 1 0 1.251238 9.371929 10.487420 42 1 0 4.648193 8.594794 4.955046 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826078 4.967182 4.271956 0.000000 5 H 2.807280 4.496071 4.602546 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857265 7 N 6.547935 5.473942 3.695084 4.042805 4.722346 8 N 5.319719 5.520248 3.771519 2.878517 3.681243 9 N 2.616287 7.703121 4.777764 4.227816 4.255531 10 N 9.385756 14.711368 11.616468 11.772659 11.665334 11 C 7.298890 5.590443 4.943439 4.638233 5.260903 12 C 5.576996 5.684854 5.049766 3.067693 3.808562 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115093 4.195606 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615943 2.380746 4.888335 4.853065 20 C 5.604086 4.095921 1.374980 3.784253 3.907557 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213527 2.887283 2.982586 23 C 1.704731 8.485612 6.655281 4.478256 4.390331 24 C 2.575649 8.616446 6.110570 4.933668 4.883936 25 C 4.012791 9.845775 7.107443 6.396316 6.323455 26 C 4.706611 10.928550 8.468973 7.352168 7.245708 27 C 6.088151 12.107265 9.480625 8.693844 8.580132 28 C 6.798244 12.317179 9.330745 9.185170 9.089408 29 C 6.343470 11.372954 8.116899 8.445527 8.379002 30 C 5.031726 10.113133 6.916577 7.058696 7.007977 31 C 8.225624 13.629194 10.574156 10.612582 10.509749 32 H 8.349446 5.898800 5.523278 5.657131 6.222068 33 H 5.002719 6.055430 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453580 2.029870 35 H 8.131903 2.608857 4.554306 6.134290 5.850261 36 H 3.780081 6.131692 2.227740 3.386185 3.645650 37 H 2.435640 9.258574 7.723242 5.253963 5.122581 38 H 4.416056 10.964409 8.859378 7.198942 7.078549 39 H 6.773700 12.964050 10.508468 9.478856 9.348945 40 H 7.177346 11.726757 8.241365 9.072966 9.020303 41 H 4.984250 9.441392 5.972334 6.624800 6.607615 42 H 4.950599 6.245500 2.355762 3.315187 4.079386 43 H 3.904147 6.752721 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446278 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689111 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266910 4.541336 4.596012 6.678350 13.789564 18 C 5.977008 4.774632 5.097620 6.925937 13.765795 19 C 5.936593 4.298355 4.646001 6.192455 12.976789 20 C 5.276628 3.572546 3.634058 5.083584 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332018 10.549311 9.482367 3.731145 4.842262 27 C 12.651906 11.771654 10.750406 4.874951 3.516312 28 C 13.065179 11.958828 11.054003 5.079759 2.596639 29 C 12.216098 10.946129 10.139621 4.228817 3.520030 30 C 10.846046 9.624322 8.787639 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345249 4.249980 3.708040 5.831786 13.223413 35 H 6.819039 5.675831 6.109615 7.846291 14.431935 36 H 6.330982 4.816760 4.216971 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348688 7.728851 38 H 11.177177 10.608856 9.457306 4.089597 5.640516 39 H 13.447099 12.675271 11.606787 5.838269 3.496379 40 H 12.713978 11.289626 10.589188 4.865103 3.502314 41 H 10.255454 8.880307 8.148340 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828361 2.578790 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341169 5.800967 5.148469 4.392152 2.816230 19 C 5.156362 5.618337 4.455080 3.860369 2.410281 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655374 23 C 8.876997 7.209600 5.656114 4.771183 5.907396 24 C 9.076756 7.634824 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550536 10.032897 8.143140 7.334170 8.308102 27 C 12.817064 11.356733 9.378822 8.593872 9.504046 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122821 10.992620 8.711866 7.961546 8.634236 30 C 10.779093 9.621235 7.369360 6.586029 7.302408 31 C 14.461245 13.210605 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544330 3.783492 3.837949 2.805652 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926670 6.569236 5.719338 6.871107 38 H 11.522336 9.867804 8.189749 7.385170 8.449940 39 H 13.682594 12.140156 10.260371 9.483564 10.437554 40 H 12.512355 11.531963 9.160542 8.449954 8.999854 41 H 10.077623 9.080771 6.732669 5.969643 6.562229 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773686 2.376346 1.378927 0.000000 20 C 2.403476 2.743822 2.397172 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713989 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924039 9.173558 8.481148 7.461416 26 C 9.048746 10.088820 10.430402 9.805601 8.779357 27 C 10.275360 11.253236 11.503366 10.835434 9.863219 28 C 10.512873 11.390699 11.470435 10.711318 9.816813 29 C 9.563073 10.378009 10.344473 9.516556 8.661262 30 C 8.235255 9.107331 9.142944 8.332716 7.410635 31 C 11.874681 12.704809 12.722644 11.944647 11.101134 32 H 5.080574 5.342145 5.606373 5.494557 5.187975 33 H 4.342709 5.493375 6.405762 6.273215 5.288767 34 H 1.082532 2.131238 3.404130 3.854696 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095120 10.202221 10.681322 10.143350 9.077812 39 H 11.158342 12.159859 12.469869 11.843461 10.861276 40 H 9.973816 10.692067 10.518518 9.628856 8.861472 41 H 7.565653 8.370766 8.294140 7.412830 6.527031 42 H 4.068832 5.030593 5.122519 4.188185 2.935940 43 H 4.478335 5.719133 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239712 1.400589 0.000000 25 C 4.826225 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775722 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650924 7.248799 8.696737 34 H 3.901321 4.644149 6.322353 6.649230 8.022105 35 H 6.056276 7.133888 9.250810 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865921 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460522 3.728992 32 H 12.561564 13.811925 14.033680 13.027211 11.697752 33 H 9.555837 10.908418 11.468519 10.769626 9.398359 34 H 9.038781 10.321384 10.698952 9.861151 8.512341 35 H 11.270734 12.297690 12.211103 11.068541 9.921852 36 H 6.274914 7.346565 7.334562 6.233373 4.932622 37 H 2.894055 4.230908 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339648 9.488955 9.597130 8.568694 7.281104 43 H 7.718101 8.967575 9.323444 8.503243 7.176478 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278541 3.877401 0.000000 35 H 13.419807 6.261021 7.391818 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526668 5.863209 37 H 6.619139 10.759334 7.263582 7.076418 10.179764 38 H 4.588183 12.562382 9.287631 8.956627 11.550622 39 H 2.678195 14.696079 11.626617 11.137068 13.265677 40 H 2.681361 13.367249 11.395951 10.372154 11.184391 41 H 4.606064 10.951517 8.968748 7.955444 9.059504 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633437 2.222619 0.000000 39 H 8.349007 4.673789 2.454576 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516248 10.423526 8.900899 43 H 3.316838 6.057359 7.686086 9.792408 9.029862 41 42 43 41 H 0.000000 42 H 6.538380 0.000000 43 H 6.659991 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698555022 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000046 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2503 1748. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000000172 -0.000000076 -0.000000202 2 9 -0.000000483 0.000000305 0.000000324 3 9 -0.000000292 0.000000140 0.000000056 4 8 -0.000000099 0.000000130 -0.000000159 5 1 -0.000000173 0.000000090 -0.000000053 6 7 -0.000000482 0.000000405 -0.000000402 7 7 -0.000000454 0.000000317 -0.000000266 8 7 -0.000000336 0.000000296 -0.000000255 9 7 0.000000189 0.000000050 -0.000000022 10 7 0.000000854 -0.000000568 0.000000344 11 6 -0.000000540 0.000000412 -0.000000313 12 6 -0.000000341 0.000000311 -0.000000389 13 6 -0.000000230 0.000000184 -0.000000280 14 6 -0.000000122 0.000000129 -0.000000149 15 6 -0.000000361 0.000000169 -0.000000014 16 6 -0.000000398 0.000000201 0.000000061 17 6 -0.000000469 0.000000339 0.000000186 18 6 -0.000000413 0.000000358 0.000000435 19 6 -0.000000580 -0.000000349 0.000000106 20 6 -0.000000422 0.000000354 0.000000063 21 6 -0.000000023 0.000000041 -0.000000121 22 6 0.000000068 -0.000000069 -0.000000009 23 6 0.000000305 -0.000000216 -0.000000029 24 6 0.000000290 -0.000000287 0.000000116 25 6 0.000000423 -0.000000251 0.000000076 26 6 0.000000541 -0.000000350 0.000000112 27 6 0.000000653 -0.000000335 0.000000136 28 6 0.000000640 -0.000000409 0.000000242 29 6 0.000000507 -0.000000395 0.000000312 30 6 0.000000401 -0.000000225 0.000000200 31 6 0.000000801 -0.000000566 0.000000123 32 1 -0.000000652 0.000000456 -0.000000301 33 1 -0.000000267 0.000000259 -0.000000396 34 1 -0.000000330 0.000000187 0.000000037 35 1 -0.000000543 0.000000168 0.000000449 36 1 -0.000000077 0.000000098 0.000000052 37 1 0.000000388 -0.000000243 -0.000000072 38 1 0.000000585 -0.000000357 -0.000000042 39 1 0.000000777 -0.000000464 0.000000067 40 1 0.000000507 -0.000000380 0.000000293 41 1 0.000000314 -0.000000207 0.000000153 42 1 -0.000000225 0.000000200 -0.000000184 43 1 -0.000000103 0.000000148 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000854 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000051 Search for a local minimum. Step number 49 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 49 DE= 5.46D-12 DEPred=-1.94D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00365 0.00477 0.00525 0.00891 Eigenvalues --- 0.01237 0.01474 0.01481 0.01623 0.01736 Eigenvalues --- 0.01759 0.01788 0.01950 0.01994 0.02014 Eigenvalues --- 0.02019 0.02050 0.02084 0.02088 0.02126 Eigenvalues --- 0.02133 0.02134 0.02160 0.02168 0.02212 Eigenvalues --- 0.02250 0.02290 0.02317 0.02420 0.02446 Eigenvalues --- 0.02527 0.03675 0.04598 0.04828 0.05509 Eigenvalues --- 0.05640 0.06323 0.06477 0.07158 0.07688 Eigenvalues --- 0.07939 0.08003 0.09501 0.12695 0.13227 Eigenvalues --- 0.15386 0.15581 0.15752 0.15967 0.15987 Eigenvalues --- 0.15997 0.16004 0.16008 0.16033 0.16123 Eigenvalues --- 0.16278 0.17176 0.19185 0.19719 0.22032 Eigenvalues --- 0.22783 0.22851 0.23055 0.23564 0.23803 Eigenvalues --- 0.24001 0.24266 0.24481 0.24703 0.24903 Eigenvalues --- 0.25072 0.25125 0.25287 0.25703 0.25811 Eigenvalues --- 0.26277 0.27873 0.31303 0.32772 0.33719 Eigenvalues --- 0.34355 0.34674 0.35014 0.35115 0.35307 Eigenvalues --- 0.35382 0.35403 0.35464 0.35571 0.35670 Eigenvalues --- 0.35947 0.35989 0.36311 0.36786 0.38712 Eigenvalues --- 0.39347 0.39791 0.40448 0.41468 0.41908 Eigenvalues --- 0.42647 0.43049 0.44178 0.44448 0.44910 Eigenvalues --- 0.45332 0.45870 0.46043 0.46130 0.48452 Eigenvalues --- 0.48698 0.49682 0.50630 0.50770 0.51105 Eigenvalues --- 0.52226 0.53200 0.53894 0.54784 0.54936 Eigenvalues --- 0.58760 0.64847 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.59714568D-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: 0.78534 0.21466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 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 3.38794 0.00000 -0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59834 -0.00000 -0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 -0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 -0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 -0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 -0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61984 0.00000 -0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 -0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 -0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 -0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 -0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 -0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 -0.00000 -0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 -0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 -0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.070910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176982 5.324019 7.730578 2 9 0 -0.344254 7.440139 1.384538 3 9 0 2.915341 10.184019 4.809388 4 8 0 2.686193 5.923224 5.016102 5 1 0 1.735418 5.738933 4.989468 6 7 0 5.236110 6.059192 1.637510 7 7 0 4.965881 8.136670 2.516510 8 7 0 4.761267 7.181204 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174046 15.990752 11 6 0 5.245779 7.410743 1.445525 12 6 0 4.924336 5.954584 2.918370 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326968 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417215 3.178973 17 6 0 0.432384 8.130324 2.249847 18 6 0 0.407821 9.530774 2.237805 19 6 0 1.238029 10.189705 3.119849 20 6 0 2.024328 9.510124 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372284 24 6 0 1.628205 6.826044 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077529 6.425053 12.172550 27 6 0 0.734488 6.900027 13.431543 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762362 9.173462 12.570026 30 6 0 1.104923 8.688514 11.315146 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470906 7.871238 0.493520 33 1 0 4.804877 5.041995 3.483009 34 1 0 1.166307 6.335706 3.134650 35 1 0 -0.299573 10.040765 1.586733 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592164 4.604221 9.982737 38 1 0 1.201786 5.356299 12.037492 39 1 0 0.591667 6.210777 14.256178 40 1 0 0.638907 10.238807 12.729926 41 1 0 1.251259 9.371929 10.487425 42 1 0 4.648192 8.594796 4.955045 43 1 0 4.966112 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754258 5.697454 4.235026 4.857266 7 N 6.547936 5.473943 3.695083 4.042806 4.722347 8 N 5.319720 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777766 4.227816 4.255529 10 N 9.385757 14.711367 11.616468 11.772659 11.665333 11 C 7.298892 5.590443 4.943438 4.638233 5.260904 12 C 5.576998 5.684853 5.049765 3.067693 3.808562 13 C 4.280506 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888334 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833999 5.852294 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107445 6.396317 6.323454 26 C 4.706612 10.928544 8.468975 7.352169 7.245706 27 C 6.088152 12.107260 9.480626 8.693845 8.580130 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372957 8.116899 8.445528 8.379003 30 C 5.031726 10.113136 6.916576 7.058697 7.007978 31 C 8.225625 13.629192 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523277 5.657131 6.222069 33 H 5.002721 6.055430 5.636491 2.759667 3.489516 34 H 4.813265 2.562121 4.546799 2.453580 2.029870 35 H 8.131903 2.608857 4.554306 6.134290 5.850261 36 H 3.780081 6.131692 2.227742 3.386186 3.645649 37 H 2.435641 9.258573 7.723243 5.253964 5.122581 38 H 4.416057 10.964399 8.859381 7.198944 7.078546 39 H 6.773701 12.964042 10.508470 9.478857 9.348942 40 H 7.177346 11.726763 8.241363 9.072966 9.020304 41 H 4.984250 9.441400 5.972333 6.624800 6.607617 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904148 6.752721 3.907099 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363682 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266909 4.541337 4.596013 6.678350 13.789563 18 C 5.977008 4.774632 5.097620 6.925937 13.765793 19 C 5.936592 4.298354 4.646000 6.192455 12.976787 20 C 5.276628 3.572546 3.634058 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380526 8.392557 2.446184 5.404389 26 C 11.332022 10.549314 9.482371 3.731146 4.842262 27 C 12.651909 11.771657 10.750410 4.874951 3.516312 28 C 13.065180 11.958828 11.054004 5.079759 2.596639 29 C 12.216096 10.946127 10.139619 4.228816 3.520029 30 C 10.846044 9.624319 8.787637 2.840784 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345249 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675831 6.109615 7.846290 14.431932 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221611 8.922148 7.689552 3.348689 7.728853 38 H 11.177184 10.608863 9.457313 4.089599 5.640515 39 H 13.447104 12.675276 11.606792 5.838270 3.496379 40 H 12.713974 11.289621 10.589183 4.865102 3.502314 41 H 10.255450 8.880302 8.148335 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015130 43 H 3.994597 3.239327 2.082120 4.546575 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341169 5.800967 5.148469 4.392152 2.816230 19 C 5.156361 5.618336 4.455079 3.860369 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545881 3.576967 2.583063 3.655375 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076758 7.634826 5.698007 4.821301 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550540 10.032902 8.143145 7.334172 8.308101 27 C 12.817067 11.356737 9.378825 8.593873 9.504045 28 C 13.086505 11.800915 9.638317 8.875975 9.655148 29 C 12.122819 10.992618 8.711863 7.961546 8.634237 30 C 10.779091 9.621233 7.369357 6.586028 7.302409 31 C 14.461245 13.210606 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805652 2.179403 35 H 6.139046 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522343 9.867811 8.189757 7.385173 8.449938 39 H 13.682599 12.140162 10.260377 9.483565 10.437552 40 H 12.512351 11.531959 9.160537 8.449953 8.999856 41 H 10.077619 9.080767 6.732663 5.969642 6.562231 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143858 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612307 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461416 26 C 9.048743 10.088816 10.430397 9.805599 8.779356 27 C 10.275358 11.253232 11.503361 10.835431 9.863218 28 C 10.512873 11.390698 11.470434 10.711317 9.816813 29 C 9.563075 10.378011 10.344475 9.516557 8.661262 30 C 8.235257 9.107334 9.142947 8.332717 7.410636 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080574 5.342145 5.606373 5.494556 5.187974 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705107 37 H 7.373762 8.577650 9.255138 8.855635 7.743024 38 H 9.095116 10.202215 10.681315 10.143346 9.077811 39 H 11.158338 12.159852 12.469863 11.843457 10.861274 40 H 9.973819 10.692072 10.518522 9.628859 8.861472 41 H 7.565658 8.370772 8.294146 7.412834 6.527033 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770208 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716902 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076351 2.677294 2.150838 42 H 2.713227 3.906558 6.133698 5.936095 7.128259 43 H 2.765434 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811928 14.033680 13.027209 11.697749 33 H 9.555842 10.908422 11.468520 10.769625 9.398358 34 H 9.038778 10.321382 10.698952 9.861153 8.512343 35 H 11.270728 12.297685 12.211101 11.068543 9.921855 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878813 3.403046 2.148403 1.083325 42 H 8.339653 9.488958 9.597130 8.568691 7.281100 43 H 7.718107 8.967580 9.323445 8.503240 7.176474 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419804 6.261021 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619141 10.759335 7.263584 7.076418 10.179763 38 H 4.588183 12.562388 9.287639 8.956622 11.550613 39 H 2.678195 14.696083 11.626623 11.137064 13.265668 40 H 2.681361 13.367244 11.395948 10.372158 11.184396 41 H 4.606064 10.951513 8.968744 7.955449 9.059511 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222619 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516257 10.423532 8.900893 43 H 3.316838 6.057361 7.686097 9.792416 9.029856 41 42 43 41 H 0.000000 42 H 6.538372 0.000000 43 H 6.659983 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1697794568 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000010 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2197 423. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.14D-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 0.000000170 -0.000000060 -0.000000193 2 9 -0.000000569 0.000000217 0.000000217 3 9 -0.000000301 0.000000117 0.000000061 4 8 -0.000000162 0.000000146 -0.000000146 5 1 -0.000000117 0.000000090 -0.000000061 6 7 -0.000000473 0.000000372 -0.000000401 7 7 -0.000000468 0.000000324 -0.000000228 8 7 -0.000000321 0.000000273 -0.000000325 9 7 0.000000173 -0.000000111 0.000000071 10 7 0.000000847 -0.000000567 0.000000350 11 6 -0.000000541 0.000000414 -0.000000305 12 6 -0.000000361 0.000000329 -0.000000345 13 6 -0.000000197 0.000000198 -0.000000205 14 6 -0.000000179 0.000000107 -0.000000114 15 6 -0.000000338 0.000000232 -0.000000000 16 6 -0.000000337 0.000000191 0.000000120 17 6 -0.000000457 0.000000149 0.000000246 18 6 -0.000000512 0.000000278 0.000000271 19 6 -0.000000381 0.000000090 0.000000325 20 6 -0.000000387 0.000000160 0.000000104 21 6 -0.000000050 0.000000057 -0.000000014 22 6 0.000000084 -0.000000044 -0.000000029 23 6 0.000000307 -0.000000149 -0.000000054 24 6 0.000000303 -0.000000109 0.000000015 25 6 0.000000426 -0.000000251 0.000000077 26 6 0.000000570 -0.000000329 0.000000036 27 6 0.000000675 -0.000000393 0.000000106 28 6 0.000000646 -0.000000420 0.000000216 29 6 0.000000514 -0.000000375 0.000000231 30 6 0.000000404 -0.000000283 0.000000160 31 6 0.000000788 -0.000000539 0.000000189 32 1 -0.000000651 0.000000462 -0.000000318 33 1 -0.000000262 0.000000285 -0.000000416 34 1 -0.000000341 0.000000193 0.000000032 35 1 -0.000000639 0.000000231 0.000000364 36 1 -0.000000069 0.000000006 0.000000040 37 1 0.000000396 -0.000000214 -0.000000097 38 1 0.000000588 -0.000000322 -0.000000035 39 1 0.000000783 -0.000000469 0.000000075 40 1 0.000000498 -0.000000379 0.000000293 41 1 0.000000297 -0.000000242 0.000000203 42 1 -0.000000235 0.000000168 -0.000000193 43 1 -0.000000119 0.000000169 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000847 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000018 Search for a local minimum. Step number 50 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 50 DE= -2.00D-11 DEPred=-2.07D-12 R= 9.66D+00 Trust test= 9.66D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00377 0.00476 0.00524 0.00886 Eigenvalues --- 0.01233 0.01474 0.01483 0.01623 0.01736 Eigenvalues --- 0.01758 0.01791 0.01950 0.01980 0.02012 Eigenvalues --- 0.02019 0.02052 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02137 0.02160 0.02168 0.02221 Eigenvalues --- 0.02253 0.02290 0.02319 0.02420 0.02446 Eigenvalues --- 0.02525 0.03681 0.04597 0.04828 0.05509 Eigenvalues --- 0.05642 0.06292 0.06478 0.07142 0.07684 Eigenvalues --- 0.07941 0.08003 0.09495 0.12698 0.13220 Eigenvalues --- 0.15365 0.15591 0.15744 0.15965 0.15986 Eigenvalues --- 0.15997 0.16003 0.16008 0.16031 0.16123 Eigenvalues --- 0.16278 0.17170 0.19208 0.19726 0.22027 Eigenvalues --- 0.22776 0.22822 0.23052 0.23553 0.23798 Eigenvalues --- 0.23997 0.24269 0.24483 0.24692 0.24903 Eigenvalues --- 0.25071 0.25126 0.25281 0.25698 0.25808 Eigenvalues --- 0.26250 0.27885 0.31312 0.32775 0.33713 Eigenvalues --- 0.34359 0.34658 0.35013 0.35119 0.35309 Eigenvalues --- 0.35381 0.35403 0.35462 0.35573 0.35682 Eigenvalues --- 0.35943 0.35985 0.36295 0.36787 0.38696 Eigenvalues --- 0.39343 0.39756 0.40493 0.41478 0.41908 Eigenvalues --- 0.42680 0.43087 0.44141 0.44390 0.44911 Eigenvalues --- 0.45340 0.45867 0.46040 0.46126 0.48404 Eigenvalues --- 0.48727 0.49629 0.50616 0.50756 0.51156 Eigenvalues --- 0.52261 0.53169 0.53776 0.54760 0.54946 Eigenvalues --- 0.58723 0.64781 1.25614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.47504137D-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= 6.37370935D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002333 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39157 D23 -1.31261 -0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08734 0.00000 0.00000 0.00000 0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D29 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D30 1.12468 0.00000 0.00000 -0.00000 -0.00000 1.12468 D31 -0.97824 -0.00000 0.00000 -0.00000 -0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06661 0.00000 0.00000 -0.00000 -0.00000 -3.06661 D34 1.11365 -0.00000 0.00000 -0.00000 -0.00000 1.11365 D35 -0.95204 0.00000 0.00000 -0.00000 -0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 -0.00000 -0.00000 -0.98337 D37 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08629 D38 1.13120 0.00000 0.00000 -0.00000 -0.00000 1.13120 D39 -0.04854 0.00000 0.00000 0.00000 0.00000 -0.04854 D40 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D41 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 D42 -1.10063 0.00000 0.00000 0.00000 0.00000 -1.10062 D43 -2.18761 -0.00000 0.00000 0.00000 0.00000 -2.18761 D44 1.01031 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0.00000 -3.13491 D63 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08457 0.00000 0.00000 0.00004 0.00004 -3.08453 D80 0.05681 0.00000 0.00000 0.00004 0.00004 0.05684 D81 0.06742 0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07439 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.058128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176972 5.324020 7.730575 2 9 0 -0.344253 7.440158 1.384535 3 9 0 2.915354 10.184018 4.809390 4 8 0 2.686183 5.923225 5.016100 5 1 0 1.735407 5.738938 4.989466 6 7 0 5.236106 6.059181 1.637512 7 7 0 4.965884 8.136660 2.516512 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410732 1.445527 12 6 0 4.924330 5.954574 2.918372 13 6 0 4.394760 7.545818 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417225 3.178971 17 6 0 0.432388 8.130339 2.249845 18 6 0 0.407833 9.530789 2.237803 19 6 0 1.238044 10.189714 3.119849 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745900 5.482403 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077570 6.425056 12.172560 27 6 0 0.734530 6.900028 13.431553 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762322 9.173458 12.570018 30 6 0 1.104882 8.688511 11.315137 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470910 7.871226 0.493522 33 1 0 4.804867 5.041986 3.483010 34 1 0 1.166301 6.335716 3.134648 35 1 0 -0.299557 10.040784 1.586730 36 1 0 2.528201 8.913195 6.597672 37 1 0 1.592150 4.604222 9.982735 38 1 0 1.201863 5.356305 12.037508 39 1 0 0.591741 6.210780 14.256195 40 1 0 0.638835 10.238801 12.729910 41 1 0 1.251188 9.371925 10.487409 42 1 0 4.648196 8.594787 4.955047 43 1 0 4.966107 6.936346 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754260 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722347 8 N 5.319718 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298889 5.590444 4.943438 4.638233 5.260905 12 C 5.576995 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107446 6.396317 6.323454 26 C 4.706611 10.928563 8.468973 7.352169 7.245712 27 C 6.088151 12.107277 9.480626 8.693845 8.580134 28 C 6.798244 12.317180 9.330748 9.185171 9.089407 29 C 6.343470 11.372945 8.116903 8.445528 8.378996 30 C 5.031726 10.113122 6.916581 7.058696 7.007971 31 C 8.225624 13.629195 10.574159 10.612583 10.509747 32 H 8.349445 5.898800 5.523277 5.657130 6.222070 33 H 5.002718 6.055432 5.636492 2.759667 3.489518 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227742 3.386185 3.645649 37 H 2.435641 9.258576 7.723244 5.253965 5.122581 38 H 4.416056 10.964432 8.859376 7.198943 7.078557 39 H 6.773700 12.964069 10.508469 9.478857 9.348950 40 H 7.177346 11.726739 8.241370 9.072966 9.020294 41 H 4.984250 9.441371 5.972340 6.624800 6.607604 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598614 5.629370 12.991934 17 C 5.266911 4.541336 4.596013 6.678352 13.789565 18 C 5.977009 4.774631 5.097620 6.925939 13.765797 19 C 5.936593 4.298353 4.646000 6.192457 12.976791 20 C 5.276629 3.572545 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332013 10.549305 9.482360 3.731145 4.842262 27 C 12.651901 11.771649 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946135 10.139627 4.228818 3.520029 30 C 10.846051 9.624327 8.787645 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345251 4.249980 3.708041 5.831785 13.223413 35 H 6.819040 5.675830 6.109614 7.846292 14.431937 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728850 38 H 11.177167 10.608845 9.457294 4.089596 5.640516 39 H 13.447091 12.675263 11.606778 5.838269 3.496379 40 H 12.713985 11.289635 10.589197 4.865104 3.502314 41 H 10.255463 8.880318 8.148351 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209599 5.656113 4.771183 5.907398 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016734 6.190188 7.090645 26 C 11.550531 10.032891 8.143133 7.334170 8.308106 27 C 12.817059 11.356728 9.378816 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122826 10.992624 8.711872 7.961547 8.634234 30 C 10.779098 9.621240 7.369367 6.586030 7.302406 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926670 6.569236 5.719339 6.871109 38 H 11.522326 9.867792 8.189736 7.385169 8.449947 39 H 13.682587 12.140148 10.260361 9.483563 10.437560 40 H 12.512363 11.531971 9.160553 8.449956 8.999850 41 H 10.077633 9.080781 6.732682 5.969646 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076699 7.444529 6.350605 25 C 7.919043 8.924041 9.173562 8.481151 7.461418 26 C 9.048754 10.088831 10.430413 9.805609 8.779362 27 C 10.275368 11.253246 11.503376 10.835441 9.863223 28 C 10.512874 11.390700 11.470438 10.711321 9.816815 29 C 9.563068 10.378002 10.344468 9.516553 8.661261 30 C 8.235249 9.107323 9.142938 8.332712 7.410634 31 C 11.874682 12.704810 12.722646 11.944650 11.101136 32 H 5.080574 5.342145 5.606373 5.494555 5.187975 33 H 4.342711 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577653 9.255141 8.855638 7.743026 38 H 9.095134 10.202240 10.681340 10.143362 9.077818 39 H 11.158353 12.159874 12.469885 11.843472 10.861282 40 H 9.973805 10.692053 10.518506 9.628850 8.861469 41 H 7.565640 8.370749 8.294124 7.412820 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133890 9.250814 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223348 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811921 14.033680 13.027216 11.697756 33 H 9.555830 10.908412 11.468518 10.769630 9.398364 34 H 9.038788 10.321391 10.698952 9.861145 8.512333 35 H 11.270748 12.297703 12.211106 11.068534 9.921844 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339639 9.488948 9.597130 8.568702 7.281112 43 H 7.718089 8.967565 9.323443 8.503251 7.176487 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088310 5.278542 3.877403 0.000000 35 H 13.419809 6.261020 7.391820 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526666 5.863208 37 H 6.619138 10.759334 7.263581 7.076419 10.179767 38 H 4.588183 12.562373 9.287619 8.956641 11.550643 39 H 2.678195 14.696072 11.626608 11.137079 13.265695 40 H 2.681361 13.367257 11.395958 10.372143 11.184375 41 H 4.606064 10.951526 8.968757 7.955430 9.059485 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699451 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516233 10.423515 8.900913 43 H 3.316838 6.057358 7.686066 9.792393 9.029876 41 42 43 41 H 0.000000 42 H 6.538397 0.000000 43 H 6.660009 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697788857 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000032 0.000018 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2052 758. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.95D-09 -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 0.000000147 -0.000000011 -0.000000115 2 9 -0.000000557 0.000000222 0.000000226 3 9 -0.000000315 0.000000122 0.000000056 4 8 -0.000000123 0.000000120 -0.000000134 5 1 -0.000000145 0.000000095 -0.000000065 6 7 -0.000000460 0.000000386 -0.000000428 7 7 -0.000000450 0.000000316 -0.000000249 8 7 -0.000000314 0.000000262 -0.000000317 9 7 0.000000189 -0.000000101 -0.000000012 10 7 0.000000868 -0.000000583 0.000000306 11 6 -0.000000555 0.000000431 -0.000000321 12 6 -0.000000369 0.000000336 -0.000000320 13 6 -0.000000225 0.000000175 -0.000000197 14 6 -0.000000205 0.000000166 -0.000000097 15 6 -0.000000277 0.000000096 0.000000078 16 6 -0.000000357 0.000000185 0.000000083 17 6 -0.000000472 0.000000247 0.000000214 18 6 -0.000000524 0.000000224 0.000000302 19 6 -0.000000483 0.000000149 0.000000223 20 6 -0.000000313 0.000000215 0.000000129 21 6 -0.000000046 0.000000020 -0.000000025 22 6 0.000000090 -0.000000042 -0.000000046 23 6 0.000000322 -0.000000184 -0.000000111 24 6 0.000000302 -0.000000169 0.000000063 25 6 0.000000426 -0.000000244 0.000000063 26 6 0.000000558 -0.000000346 0.000000059 27 6 0.000000661 -0.000000358 0.000000127 28 6 0.000000659 -0.000000439 0.000000190 29 6 0.000000512 -0.000000377 0.000000276 30 6 0.000000411 -0.000000278 0.000000168 31 6 0.000000760 -0.000000521 0.000000243 32 1 -0.000000648 0.000000460 -0.000000322 33 1 -0.000000266 0.000000271 -0.000000402 34 1 -0.000000349 0.000000175 0.000000025 35 1 -0.000000608 0.000000216 0.000000386 36 1 -0.000000076 0.000000025 0.000000043 37 1 0.000000401 -0.000000213 -0.000000101 38 1 0.000000577 -0.000000331 -0.000000034 39 1 0.000000778 -0.000000465 0.000000074 40 1 0.000000504 -0.000000380 0.000000298 41 1 0.000000308 -0.000000224 0.000000182 42 1 -0.000000224 0.000000189 -0.000000195 43 1 -0.000000112 0.000000164 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000011 Search for a local minimum. Step number 51 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 51 DE= -1.55D-11 DEPred=-2.06D-12 R= 7.51D+00 Trust test= 7.51D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00368 0.00473 0.00524 0.00889 Eigenvalues --- 0.01235 0.01474 0.01483 0.01623 0.01736 Eigenvalues --- 0.01758 0.01789 0.01950 0.01989 0.02013 Eigenvalues --- 0.02019 0.02052 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02135 0.02160 0.02168 0.02216 Eigenvalues --- 0.02252 0.02291 0.02319 0.02420 0.02446 Eigenvalues --- 0.02526 0.03681 0.04598 0.04828 0.05510 Eigenvalues --- 0.05647 0.06306 0.06490 0.07153 0.07683 Eigenvalues --- 0.07941 0.08003 0.09497 0.12693 0.13213 Eigenvalues --- 0.15384 0.15574 0.15742 0.15967 0.15986 Eigenvalues --- 0.15997 0.16003 0.16008 0.16031 0.16120 Eigenvalues --- 0.16278 0.17168 0.19198 0.19734 0.22030 Eigenvalues --- 0.22782 0.22842 0.23052 0.23545 0.23792 Eigenvalues --- 0.23989 0.24270 0.24487 0.24678 0.24902 Eigenvalues --- 0.25071 0.25127 0.25281 0.25690 0.25808 Eigenvalues --- 0.26265 0.27882 0.31308 0.32781 0.33714 Eigenvalues --- 0.34359 0.34662 0.35014 0.35121 0.35306 Eigenvalues --- 0.35382 0.35404 0.35466 0.35572 0.35682 Eigenvalues --- 0.35940 0.35982 0.36287 0.36784 0.38707 Eigenvalues --- 0.39350 0.39734 0.40504 0.41478 0.41910 Eigenvalues --- 0.42674 0.43070 0.44164 0.44381 0.44913 Eigenvalues --- 0.45321 0.45869 0.46041 0.46121 0.48406 Eigenvalues --- 0.48706 0.49641 0.50626 0.50763 0.51184 Eigenvalues --- 0.52273 0.53195 0.53744 0.54804 0.54945 Eigenvalues --- 0.58744 0.64806 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.37143319D-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= 6.59999799D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002060 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 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0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00003 -0.00003 -3.08457 D80 0.05684 -0.00000 0.00000 -0.00003 -0.00003 0.05681 D81 0.06746 -0.00000 0.00000 -0.00003 -0.00003 0.06742 D82 -3.07435 -0.00000 0.00000 -0.00003 -0.00003 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.637388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730577 2 9 0 -0.344252 7.440141 1.384535 3 9 0 2.915341 10.184018 4.809389 4 8 0 2.686191 5.923224 5.016102 5 1 0 1.735415 5.738933 4.989468 6 7 0 5.236109 6.059192 1.637511 7 7 0 4.965882 8.136670 2.516512 8 7 0 4.761267 7.181204 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174045 15.990752 11 6 0 5.245780 7.410743 1.445526 12 6 0 4.924334 5.954583 2.918371 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089122 16 6 0 1.182032 7.417216 3.178971 17 6 0 0.432386 8.130326 2.249845 18 6 0 0.407823 9.530776 2.237802 19 6 0 1.238031 10.189705 3.119848 20 6 0 2.024328 9.510124 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077534 6.425053 12.172552 27 6 0 0.734494 6.900027 13.431545 28 6 0 0.573810 8.280422 13.638679 29 6 0 0.762358 9.173462 12.570026 30 6 0 1.104918 8.688514 11.315145 31 6 0 0.219767 8.774274 14.936544 32 1 0 5.470908 7.871238 0.493521 33 1 0 4.804873 5.041995 3.483008 34 1 0 1.166306 6.335706 3.134649 35 1 0 -0.299569 10.040767 1.586730 36 1 0 2.528196 8.913195 6.597672 37 1 0 1.592163 4.604221 9.982737 38 1 0 1.201795 5.356300 12.037494 39 1 0 0.591676 6.210777 14.256180 40 1 0 0.638899 10.238806 12.729924 41 1 0 1.251251 9.371929 10.487424 42 1 0 4.648192 8.594795 4.955047 43 1 0 4.966110 6.936355 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968837 0.000000 6 N 6.857420 5.754255 5.697453 4.235027 4.857267 7 N 6.547936 5.473943 3.695083 4.042806 4.722348 8 N 5.319720 5.520247 3.771518 2.878517 3.681245 9 N 2.616287 7.703122 4.777765 4.227816 4.255530 10 N 9.385756 14.711370 11.616468 11.772659 11.665333 11 C 7.298891 5.590442 4.943437 4.638234 5.260906 12 C 5.576997 5.684851 5.049764 3.067693 3.808562 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883936 25 C 4.012792 9.845777 7.107444 6.396317 6.323454 26 C 4.706612 10.928549 8.468974 7.352169 7.245707 27 C 6.088152 12.107265 9.480626 8.693845 8.580131 28 C 6.798244 12.317181 9.330745 9.185171 9.089408 29 C 6.343471 11.372959 8.116899 8.445528 8.379002 30 C 5.031726 10.113138 6.916577 7.058697 7.007977 31 C 8.225624 13.629196 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523276 5.657132 6.222071 33 H 5.002720 6.055426 5.636491 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964406 8.859380 7.198943 7.078547 39 H 6.773701 12.964048 10.508470 9.478857 9.348943 40 H 7.177346 11.726763 8.241364 9.072966 9.020303 41 H 4.984250 9.441399 5.972333 6.624800 6.607616 42 H 4.950599 6.245500 2.355763 3.315187 4.079387 43 H 3.904146 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558866 3.367585 2.991167 4.689112 12.124309 16 C 4.544873 3.908194 3.598612 5.629370 12.991935 17 C 5.266907 4.541337 4.596011 6.678352 13.789565 18 C 5.977005 4.774632 5.097619 6.925939 13.765796 19 C 5.936590 4.298353 4.645999 6.192456 12.976789 20 C 5.276626 3.572545 3.634057 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332021 10.549313 9.482369 3.731145 4.842262 27 C 12.651908 11.771656 10.750408 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216096 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624319 8.787637 2.840785 4.844834 31 C 14.470648 13.311249 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345248 4.249981 3.708039 5.831786 13.223414 35 H 6.819036 5.675830 6.109613 7.846292 14.431936 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728853 38 H 11.177182 10.608860 9.457310 4.089598 5.640515 39 H 13.447102 12.675274 11.606790 5.838269 3.496379 40 H 12.713975 11.289622 10.589184 4.865103 3.502314 41 H 10.255451 8.880303 8.148336 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932899 5.035710 4.759309 3.858676 2.409051 18 C 5.341167 5.800965 5.148469 4.392151 2.816230 19 C 5.156359 5.618334 4.455079 3.860368 2.410280 20 C 4.620654 4.715801 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550538 10.032900 8.143142 7.334171 8.308102 27 C 12.817065 11.356736 9.378823 8.593873 9.504047 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122819 10.992619 8.711864 7.961546 8.634237 30 C 10.779091 9.621234 7.369358 6.586028 7.302410 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211946 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139044 6.764564 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569236 5.719339 6.871108 38 H 11.522340 9.867809 8.189753 7.385172 8.449940 39 H 13.682597 12.140160 10.260374 9.483565 10.437554 40 H 12.512351 11.531960 9.160538 8.449953 8.999856 41 H 10.077620 9.080768 6.732665 5.969643 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048746 10.088820 10.430401 9.805601 8.779358 27 C 10.275361 11.253235 11.503365 10.835433 9.863219 28 C 10.512875 11.390700 11.470436 10.711319 9.816814 29 C 9.563076 10.378012 10.344477 9.516558 8.661263 30 C 8.235258 9.107335 9.142948 8.332718 7.410636 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080574 5.342144 5.606372 5.494554 5.187973 33 H 4.342706 5.493371 6.405759 6.273211 5.288765 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889673 4.887315 3.922915 2.705107 37 H 7.373763 8.577653 9.255140 8.855637 7.743025 38 H 9.095119 10.202219 10.681320 10.143349 9.077812 39 H 11.158341 12.159857 12.469868 11.843460 10.861276 40 H 9.973819 10.692072 10.518523 9.628860 8.861473 41 H 7.565657 8.370772 8.294146 7.412834 6.527033 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420408 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901322 4.644150 6.322354 6.649232 8.022106 35 H 6.056276 7.133889 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811926 14.033679 13.027209 11.697750 33 H 9.555840 10.908421 11.468520 10.769626 9.398359 34 H 9.038780 10.321384 10.698953 9.861154 8.512343 35 H 11.270733 12.297690 12.211104 11.068545 9.921857 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339650 9.488956 9.597128 8.568691 7.281100 43 H 7.718104 8.967578 9.323443 8.503240 7.176475 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088311 5.278542 3.877398 0.000000 35 H 13.419808 6.261019 7.391815 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526668 5.863209 37 H 6.619140 10.759335 7.263583 7.076419 10.179766 38 H 4.588183 12.562386 9.287636 8.956626 11.550619 39 H 2.678195 14.696082 11.626621 11.137067 13.265674 40 H 2.681361 13.367245 11.395949 10.372158 11.184396 41 H 4.606064 10.951514 8.968746 7.955448 9.059511 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516252 10.423528 8.900894 43 H 3.316839 6.057359 7.686092 9.792413 9.029857 41 42 43 41 H 0.000000 42 H 6.538374 0.000000 43 H 6.659985 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698230629 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000029 -0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2611 1225. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000164 -0.000000053 -0.000000154 2 9 -0.000000546 0.000000237 0.000000248 3 9 -0.000000260 0.000000158 0.000000093 4 8 -0.000000174 0.000000135 -0.000000151 5 1 -0.000000098 0.000000097 -0.000000058 6 7 -0.000000495 0.000000392 -0.000000377 7 7 -0.000000459 0.000000332 -0.000000241 8 7 -0.000000345 0.000000285 -0.000000272 9 7 0.000000179 -0.000000109 0.000000051 10 7 0.000000852 -0.000000578 0.000000322 11 6 -0.000000530 0.000000398 -0.000000329 12 6 -0.000000331 0.000000297 -0.000000379 13 6 -0.000000199 0.000000189 -0.000000240 14 6 -0.000000128 0.000000073 -0.000000056 15 6 -0.000000310 0.000000223 0.000000036 16 6 -0.000000381 0.000000165 0.000000091 17 6 -0.000000493 0.000000185 0.000000188 18 6 -0.000000526 0.000000232 0.000000278 19 6 -0.000000431 0.000000169 0.000000258 20 6 -0.000000409 0.000000136 0.000000092 21 6 -0.000000062 0.000000048 -0.000000010 22 6 0.000000078 -0.000000045 -0.000000041 23 6 0.000000300 -0.000000150 -0.000000042 24 6 0.000000307 -0.000000175 -0.000000028 25 6 0.000000432 -0.000000273 0.000000082 26 6 0.000000561 -0.000000338 0.000000055 27 6 0.000000683 -0.000000420 0.000000105 28 6 0.000000644 -0.000000412 0.000000217 29 6 0.000000510 -0.000000368 0.000000220 30 6 0.000000402 -0.000000260 0.000000175 31 6 0.000000780 -0.000000523 0.000000236 32 1 -0.000000653 0.000000467 -0.000000311 33 1 -0.000000262 0.000000280 -0.000000413 34 1 -0.000000334 0.000000187 0.000000032 35 1 -0.000000610 0.000000220 0.000000386 36 1 -0.000000065 0.000000023 0.000000029 37 1 0.000000401 -0.000000184 -0.000000112 38 1 0.000000589 -0.000000311 -0.000000030 39 1 0.000000782 -0.000000460 0.000000075 40 1 0.000000497 -0.000000381 0.000000298 41 1 0.000000298 -0.000000237 0.000000191 42 1 -0.000000225 0.000000181 -0.000000192 43 1 -0.000000132 0.000000171 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000852 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000010 Search for a local minimum. Step number 52 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 52 DE= 5.46D-12 DEPred=-1.64D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00369 0.00475 0.00525 0.00887 Eigenvalues --- 0.01233 0.01474 0.01483 0.01623 0.01736 Eigenvalues --- 0.01758 0.01791 0.01951 0.01986 0.02013 Eigenvalues --- 0.02019 0.02054 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02137 0.02160 0.02167 0.02222 Eigenvalues --- 0.02253 0.02292 0.02321 0.02420 0.02446 Eigenvalues --- 0.02525 0.03686 0.04597 0.04829 0.05509 Eigenvalues --- 0.05649 0.06301 0.06485 0.07146 0.07683 Eigenvalues --- 0.07936 0.08003 0.09496 0.12693 0.13202 Eigenvalues --- 0.15377 0.15576 0.15743 0.15966 0.15986 Eigenvalues --- 0.15997 0.16003 0.16008 0.16031 0.16119 Eigenvalues --- 0.16278 0.17178 0.19203 0.19731 0.22030 Eigenvalues --- 0.22781 0.22833 0.23051 0.23537 0.23791 Eigenvalues --- 0.23988 0.24273 0.24486 0.24674 0.24903 Eigenvalues --- 0.25070 0.25127 0.25281 0.25690 0.25807 Eigenvalues --- 0.26260 0.27885 0.31309 0.32777 0.33713 Eigenvalues --- 0.34362 0.34658 0.35013 0.35122 0.35306 Eigenvalues --- 0.35382 0.35404 0.35464 0.35573 0.35685 Eigenvalues --- 0.35941 0.35981 0.36297 0.36786 0.38697 Eigenvalues --- 0.39346 0.39712 0.40509 0.41470 0.41910 Eigenvalues --- 0.42673 0.43086 0.44152 0.44386 0.44914 Eigenvalues --- 0.45321 0.45867 0.46041 0.46123 0.48398 Eigenvalues --- 0.48706 0.49620 0.50621 0.50766 0.51171 Eigenvalues --- 0.52279 0.53196 0.53670 0.54832 0.54946 Eigenvalues --- 0.58740 0.64813 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.97112464D-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= 6.75493744D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 -0.00000 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0.00000 0.00004 0.00004 0.06747 D82 -3.07439 0.00000 0.00000 0.00004 0.00004 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.715880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324019 7.730575 2 9 0 -0.344252 7.440163 1.384533 3 9 0 2.915356 10.184018 4.809391 4 8 0 2.686181 5.923225 5.016099 5 1 0 1.735404 5.738939 4.989466 6 7 0 5.236105 6.059178 1.637513 7 7 0 4.965885 8.136658 2.516513 8 7 0 4.761265 7.181193 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067844 9.174041 15.990753 11 6 0 5.245781 7.410729 1.445528 12 6 0 4.924328 5.954571 2.918373 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417228 3.178970 17 6 0 0.432390 8.130342 2.249844 18 6 0 0.407836 9.530793 2.237802 19 6 0 1.238047 10.189716 3.119849 20 6 0 2.024340 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183978 7.111989 7.598934 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077580 6.425056 12.172562 27 6 0 0.734540 6.900029 13.431555 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762311 9.173457 12.570016 30 6 0 1.104872 8.688511 11.315135 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470912 7.871223 0.493523 33 1 0 4.804863 5.041983 3.483010 34 1 0 1.166299 6.335718 3.134647 35 1 0 -0.299552 10.040789 1.586729 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592147 4.604222 9.982734 38 1 0 1.201882 5.356307 12.037513 39 1 0 0.591760 6.210781 14.256199 40 1 0 0.638817 10.238799 12.729906 41 1 0 1.251170 9.371923 10.487405 42 1 0 4.648196 8.594785 4.955048 43 1 0 4.966105 6.936343 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754259 5.697455 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520249 3.771519 2.878517 3.681244 9 N 2.616287 7.703123 4.777766 4.227816 4.255529 10 N 9.385755 14.711370 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576994 5.684855 5.049766 3.067693 3.808563 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213529 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616451 6.110572 4.933669 4.883935 25 C 4.012792 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928569 8.468973 7.352169 7.245714 27 C 6.088151 12.107283 9.480625 8.693845 8.580136 28 C 6.798244 12.317182 9.330748 9.185171 9.089407 29 C 6.343470 11.372942 8.116904 8.445527 8.378995 30 C 5.031726 10.113120 6.916582 7.058696 7.007969 31 C 8.225624 13.629196 10.574159 10.612582 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759667 3.489518 34 H 4.813267 2.562121 4.546799 2.453579 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386185 3.645649 37 H 2.435641 9.258579 7.723244 5.253965 5.122581 38 H 4.416056 10.964441 8.859375 7.198943 7.078560 39 H 6.773700 12.964077 10.508468 9.478858 9.348952 40 H 7.177345 11.726734 8.241371 9.072965 9.020292 41 H 4.984249 9.441364 5.972341 6.624799 6.607601 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904143 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598613 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789566 18 C 5.977009 4.774631 5.097620 6.925940 13.765799 19 C 5.936593 4.298353 4.646000 6.192457 12.976792 20 C 5.276629 3.572546 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332010 10.549303 9.482358 3.731144 4.842262 27 C 12.651899 11.771647 10.750399 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216103 10.946136 10.139629 4.228818 3.520029 30 C 10.846052 9.624329 8.787647 2.840786 4.844833 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708040 5.831786 13.223413 35 H 6.819040 5.675830 6.109614 7.846293 14.431939 36 H 6.330983 4.816760 4.216972 2.561370 9.748716 37 H 9.221608 8.922145 7.689549 3.348689 7.728850 38 H 11.177163 10.608841 9.457289 4.089596 5.640516 39 H 13.447088 12.675260 11.606774 5.838268 3.496379 40 H 12.713988 11.289638 10.589200 4.865105 3.502314 41 H 10.255466 8.880322 8.148355 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341168 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550529 10.032888 8.143130 7.334169 8.308108 27 C 12.817057 11.356726 9.378813 8.593871 9.504052 28 C 13.086505 11.800913 9.638316 8.875975 9.655151 29 C 12.122827 10.992626 8.711874 7.961548 8.634234 30 C 10.779100 9.621241 7.369369 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871110 38 H 11.522322 9.867788 8.189731 7.385168 8.449950 39 H 13.682584 12.140144 10.260358 9.483563 10.437562 40 H 12.512366 11.531973 9.160556 8.449957 8.999849 41 H 10.077636 9.080784 6.732687 5.969646 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516284 4.321196 23 C 6.512957 7.711422 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076701 7.444530 6.350605 25 C 7.919044 8.924043 9.173563 8.481152 7.461418 26 C 9.048758 10.088836 10.430418 9.805613 8.779364 27 C 10.275371 11.253250 11.503381 10.835444 9.863225 28 C 10.512875 11.390702 11.470439 10.711322 9.816816 29 C 9.563067 10.378000 10.344466 9.516552 8.661261 30 C 8.235247 9.107321 9.142936 8.332711 7.410633 31 C 11.874683 12.704811 12.722648 11.944651 11.101136 32 H 5.080574 5.342145 5.606373 5.494555 5.187975 33 H 4.342711 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887315 3.922915 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095140 10.202248 10.681347 10.143367 9.077820 39 H 11.158358 12.159880 12.469891 11.843476 10.861284 40 H 9.973803 10.692049 10.518502 9.628847 8.861468 41 H 7.565636 8.370743 8.294119 7.412816 6.527025 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644150 6.322355 6.649232 8.022106 35 H 6.056277 7.133890 9.250816 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133695 5.936092 7.128257 43 H 2.765434 3.474371 5.223346 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033680 13.027218 11.697758 33 H 9.555828 10.908410 11.468517 10.769631 9.398365 34 H 9.038792 10.321394 10.698953 9.861143 8.512332 35 H 11.270753 12.297708 12.211108 11.068532 9.921842 36 H 6.274913 7.346564 7.334563 6.233376 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339636 9.488945 9.597130 8.568704 7.281115 43 H 7.718085 8.967561 9.323442 8.503253 7.176490 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088311 5.278542 3.877403 0.000000 35 H 13.419811 6.261020 7.391820 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526666 5.863208 37 H 6.619137 10.759333 7.263580 7.076421 10.179769 38 H 4.588183 12.562369 9.287614 8.956647 11.550652 39 H 2.678195 14.696069 11.626604 11.137084 13.265703 40 H 2.681361 13.367260 11.395961 10.372140 11.184370 41 H 4.606064 10.951530 8.968760 7.955426 9.059479 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552197 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516227 10.423510 8.900917 43 H 3.316838 6.057357 7.686058 9.792388 9.029881 41 42 43 41 H 0.000000 42 H 6.538402 0.000000 43 H 6.660015 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697531521 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000036 0.000021 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2006 737. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000000148 -0.000000034 -0.000000123 2 9 -0.000000553 0.000000224 0.000000233 3 9 -0.000000287 0.000000145 0.000000082 4 8 -0.000000125 0.000000125 -0.000000141 5 1 -0.000000151 0.000000089 -0.000000064 6 7 -0.000000460 0.000000397 -0.000000431 7 7 -0.000000456 0.000000316 -0.000000244 8 7 -0.000000316 0.000000286 -0.000000306 9 7 0.000000184 -0.000000093 0.000000002 10 7 0.000000866 -0.000000579 0.000000314 11 6 -0.000000553 0.000000408 -0.000000311 12 6 -0.000000367 0.000000331 -0.000000339 13 6 -0.000000232 0.000000180 -0.000000216 14 6 -0.000000196 0.000000189 -0.000000120 15 6 -0.000000293 0.000000064 0.000000059 16 6 -0.000000340 0.000000206 0.000000105 17 6 -0.000000459 0.000000265 0.000000226 18 6 -0.000000520 0.000000214 0.000000305 19 6 -0.000000508 0.000000149 0.000000196 20 6 -0.000000339 0.000000164 0.000000114 21 6 -0.000000044 0.000000029 -0.000000053 22 6 0.000000083 -0.000000046 -0.000000014 23 6 0.000000321 -0.000000170 -0.000000101 24 6 0.000000311 -0.000000180 0.000000058 25 6 0.000000420 -0.000000249 0.000000068 26 6 0.000000559 -0.000000338 0.000000044 27 6 0.000000655 -0.000000376 0.000000118 28 6 0.000000654 -0.000000436 0.000000203 29 6 0.000000523 -0.000000370 0.000000266 30 6 0.000000416 -0.000000287 0.000000159 31 6 0.000000763 -0.000000523 0.000000236 32 1 -0.000000650 0.000000459 -0.000000314 33 1 -0.000000265 0.000000267 -0.000000401 34 1 -0.000000346 0.000000182 0.000000029 35 1 -0.000000599 0.000000213 0.000000396 36 1 -0.000000077 0.000000032 0.000000048 37 1 0.000000400 -0.000000206 -0.000000105 38 1 0.000000572 -0.000000329 -0.000000034 39 1 0.000000774 -0.000000466 0.000000076 40 1 0.000000507 -0.000000373 0.000000300 41 1 0.000000311 -0.000000225 0.000000188 42 1 -0.000000225 0.000000184 -0.000000193 43 1 -0.000000107 0.000000161 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000014 Search for a local minimum. Step number 53 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 53 DE= -5.00D-12 DEPred=-2.72D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00375 0.00471 0.00525 0.00890 Eigenvalues --- 0.01235 0.01474 0.01483 0.01623 0.01737 Eigenvalues --- 0.01759 0.01789 0.01950 0.01991 0.02014 Eigenvalues --- 0.02019 0.02051 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02134 0.02160 0.02168 0.02214 Eigenvalues --- 0.02251 0.02291 0.02318 0.02420 0.02446 Eigenvalues --- 0.02525 0.03686 0.04598 0.04828 0.05510 Eigenvalues --- 0.05653 0.06312 0.06490 0.07160 0.07687 Eigenvalues --- 0.07936 0.08003 0.09498 0.12693 0.13211 Eigenvalues --- 0.15385 0.15557 0.15746 0.15965 0.15987 Eigenvalues --- 0.15997 0.16003 0.16008 0.16031 0.16118 Eigenvalues --- 0.16277 0.17163 0.19200 0.19716 0.22032 Eigenvalues --- 0.22782 0.22850 0.23053 0.23525 0.23789 Eigenvalues --- 0.23982 0.24275 0.24486 0.24662 0.24903 Eigenvalues --- 0.25071 0.25127 0.25285 0.25685 0.25807 Eigenvalues --- 0.26270 0.27887 0.31302 0.32790 0.33718 Eigenvalues --- 0.34362 0.34665 0.35015 0.35125 0.35307 Eigenvalues --- 0.35383 0.35404 0.35465 0.35572 0.35684 Eigenvalues --- 0.35941 0.35981 0.36297 0.36791 0.38707 Eigenvalues --- 0.39356 0.39720 0.40511 0.41465 0.41911 Eigenvalues --- 0.42678 0.43046 0.44161 0.44377 0.44916 Eigenvalues --- 0.45307 0.45866 0.46041 0.46119 0.48406 Eigenvalues --- 0.48712 0.49643 0.50627 0.50775 0.51169 Eigenvalues --- 0.52275 0.53211 0.53640 0.54853 0.54957 Eigenvalues --- 0.58754 0.64827 1.25614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.38166207D-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= 6.44050004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004537 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85543 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 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0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00007 -0.00007 -3.08460 D80 0.05685 -0.00000 0.00000 -0.00007 -0.00007 0.05678 D81 0.06747 -0.00000 0.00000 -0.00008 -0.00008 0.06739 D82 -3.07434 -0.00000 0.00000 -0.00007 -0.00007 -3.07442 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.565228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176987 5.324019 7.730580 2 9 0 -0.344251 7.440124 1.384534 3 9 0 2.915330 10.184018 4.809387 4 8 0 2.686196 5.923224 5.016103 5 1 0 1.735422 5.738929 4.989469 6 7 0 5.236112 6.059203 1.637509 7 7 0 4.965880 8.136680 2.516512 8 7 0 4.761267 7.181212 3.467744 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067840 9.174049 15.990752 11 6 0 5.245780 7.410754 1.445526 12 6 0 4.924337 5.954592 2.918369 13 6 0 4.394759 7.545830 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988124 8.114294 4.089122 16 6 0 1.182033 7.417208 3.178971 17 6 0 0.432384 8.130313 2.249844 18 6 0 0.407815 9.530763 2.237801 19 6 0 1.238019 10.189697 3.119846 20 6 0 2.024320 9.510120 4.007807 21 6 0 2.527476 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745913 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077501 6.425051 12.172545 27 6 0 0.734461 6.900026 13.431537 28 6 0 0.573811 8.280423 13.638679 29 6 0 0.762392 9.173465 12.570033 30 6 0 1.104952 8.688517 11.315153 31 6 0 0.219769 8.774277 14.936544 32 1 0 5.470907 7.871251 0.493522 33 1 0 4.804878 5.042003 3.483005 34 1 0 1.166312 6.335698 3.134649 35 1 0 -0.299579 10.040751 1.586728 36 1 0 2.528191 8.913195 6.597672 37 1 0 1.592174 4.604220 9.982740 38 1 0 1.201733 5.356295 12.037481 39 1 0 0.591617 6.210774 14.256167 40 1 0 0.638959 10.238812 12.729938 41 1 0 1.251310 9.371933 10.487437 42 1 0 4.648187 8.594802 4.955047 43 1 0 4.966112 6.936363 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857423 5.754250 5.697451 4.235028 4.857267 7 N 6.547937 5.473943 3.695082 4.042809 4.722349 8 N 5.319721 5.520245 3.771517 2.878519 3.681245 9 N 2.616287 7.703123 4.777765 4.227816 4.255530 10 N 9.385757 14.711373 11.616465 11.772659 11.665335 11 C 7.298894 5.590440 4.943436 4.638236 5.260907 12 C 5.576999 5.684845 5.049763 3.067694 3.808562 13 C 4.280505 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479392 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529972 17 C 6.399796 1.352140 4.115092 4.195605 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717026 4.213528 2.887283 2.982586 23 C 1.704732 8.485614 6.655282 4.478257 4.390330 24 C 2.575649 8.616449 6.110571 4.933669 4.883936 25 C 4.012792 9.845778 7.107443 6.396317 6.323455 26 C 4.706612 10.928537 8.468975 7.352169 7.245702 27 C 6.088152 12.107254 9.480626 8.693845 8.580127 28 C 6.798245 12.317183 9.330743 9.185171 9.089409 29 C 6.343471 11.372973 8.116895 8.445528 8.379008 30 C 5.031727 10.113153 6.916573 7.058697 7.007984 31 C 8.225625 13.629198 10.574154 10.612583 10.509750 32 H 8.349449 5.898799 5.523275 5.657134 6.222073 33 H 5.002722 6.055419 5.636489 2.759665 3.489513 34 H 4.813266 2.562120 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964382 8.859383 7.198943 7.078538 39 H 6.773701 12.964030 10.508471 9.478857 9.348937 40 H 7.177346 11.726787 8.241358 9.072966 9.020312 41 H 4.984250 9.441426 5.972327 6.624801 6.607627 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055155 0.000000 10 N 15.615690 14.421152 13.568987 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585486 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446277 1.448308 4.683714 12.138260 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558863 3.367586 2.991166 4.689112 12.124309 16 C 4.544869 3.908195 3.598611 5.629371 12.991937 17 C 5.266902 4.541337 4.596010 6.678353 13.789567 18 C 5.977001 4.774632 5.097617 6.925939 13.765797 19 C 5.936586 4.298353 4.645997 6.192456 12.976788 20 C 5.276623 3.572545 3.634056 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505349 8.025896 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332029 10.549319 9.482377 3.731146 4.842262 27 C 12.651915 11.771661 10.750414 4.874951 3.516312 28 C 13.065181 11.958826 11.054002 5.079759 2.596639 29 C 12.216091 10.946119 10.139613 4.228816 3.520029 30 C 10.846039 9.624312 8.787630 2.840783 4.844833 31 C 14.470648 13.311247 12.437702 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508760 33 H 2.150934 3.246083 2.139708 6.602575 14.044961 34 H 4.345245 4.249982 3.708038 5.831788 13.223417 35 H 6.819031 5.675830 6.109612 7.846292 14.431937 36 H 6.330981 4.816759 4.216971 2.561369 9.748712 37 H 9.221613 8.922148 7.689552 3.348689 7.728855 38 H 11.177196 10.608873 9.457325 4.089600 5.640515 39 H 13.447113 12.675282 11.606800 5.838270 3.496379 40 H 12.713965 11.289608 10.589172 4.865101 3.502314 41 H 10.255440 8.880289 8.148322 2.475498 5.662667 42 H 4.216749 2.501451 2.055017 4.795846 12.015125 43 H 3.994597 3.239327 2.082121 4.546574 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828357 2.578790 1.575947 0.000000 16 C 4.418021 4.026412 3.610155 2.582516 1.401459 17 C 4.932897 5.035705 4.759308 3.858675 2.409051 18 C 5.341165 5.800960 5.148469 4.392151 2.816230 19 C 5.156357 5.618331 4.455079 3.860368 2.410280 20 C 4.620652 4.715798 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545881 3.576966 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016735 6.190188 7.090645 26 C 11.550545 10.032908 8.143150 7.334173 8.308099 27 C 12.817071 11.356743 9.378830 8.593874 9.504043 28 C 13.086504 11.800915 9.638316 8.875975 9.655149 29 C 12.122812 10.992613 8.711856 7.961544 8.634241 30 C 10.779085 9.621228 7.369349 6.586027 7.302414 31 C 14.461243 13.210606 11.012320 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211942 34 H 4.544330 3.783486 3.837948 2.805651 2.179403 35 H 6.139041 6.764559 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569236 5.719339 6.871108 38 H 11.522353 9.867824 8.189769 7.385175 8.449934 39 H 13.682606 12.140171 10.260385 9.483567 10.437549 40 H 12.512340 11.531950 9.160525 8.449951 8.999862 41 H 10.077607 9.080756 6.732648 5.969640 6.562239 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785934 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612310 7.705745 8.076698 7.444527 6.350604 25 C 7.919044 8.924041 9.173560 8.481148 7.461416 26 C 9.048739 10.088810 10.430391 9.805594 8.779354 27 C 10.275355 11.253227 11.503357 10.835427 9.863215 28 C 10.512876 11.390702 11.470437 10.711318 9.816813 29 C 9.563085 10.378023 10.344487 9.516563 8.661265 30 C 8.235267 9.107346 9.142959 8.332725 7.410639 31 C 11.874684 12.704812 12.722645 11.944647 11.101133 32 H 5.080574 5.342143 5.606370 5.494553 5.187972 33 H 4.342700 5.493365 6.405753 6.273207 5.288761 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577653 9.255140 8.855636 7.743025 38 H 9.095106 10.202201 10.681302 10.143337 9.077807 39 H 11.158331 12.159843 12.469853 11.843450 10.861271 40 H 9.973833 10.692090 10.518540 9.628870 8.861477 41 H 7.565674 8.370794 8.294167 7.412847 6.527039 42 H 4.068832 5.030594 5.122520 4.188186 2.935941 43 H 4.478333 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770208 2.428847 30 C 5.122522 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716901 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680933 5.300453 6.650928 7.248803 8.696740 34 H 3.901322 4.644151 6.322354 6.649233 8.022107 35 H 6.056277 7.133890 9.250811 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239173 4.873188 2.723105 2.752475 2.168672 39 H 8.187967 6.904097 5.071018 4.664931 3.412207 40 H 6.967251 6.204136 5.926433 4.637627 3.412122 41 H 4.487496 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561572 13.811931 14.033678 13.027202 11.697743 33 H 9.555850 10.908429 11.468522 10.769622 9.398354 34 H 9.038774 10.321379 10.698955 9.861163 8.512353 35 H 11.270721 12.297679 12.211105 11.068557 9.921870 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339658 9.488962 9.597126 8.568680 7.281088 43 H 7.718117 8.967588 9.323444 8.503230 7.176464 31 32 33 34 35 31 C 0.000000 32 H 15.394505 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088314 5.278543 3.877391 0.000000 35 H 13.419809 6.261017 7.391809 4.274613 0.000000 36 H 8.653606 6.856083 5.465398 4.526669 5.863210 37 H 6.619142 10.759337 7.263586 7.076420 10.179765 38 H 4.588182 12.562398 9.287652 8.956612 11.550598 39 H 2.678195 14.696090 11.626634 11.137057 13.265656 40 H 2.681361 13.367234 11.395941 10.372172 11.184418 41 H 4.606064 10.951502 8.968735 7.955466 9.059536 42 H 10.921235 4.594083 3.848875 4.532202 6.157657 43 H 10.699450 5.142673 2.790223 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633442 2.222616 0.000000 39 H 8.349009 4.673790 2.454576 0.000000 40 H 6.552186 6.340690 4.963384 4.307750 0.000000 41 H 4.119604 4.806454 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516269 10.423540 8.900876 43 H 3.316839 6.057360 7.686116 9.792430 9.029840 41 42 43 41 H 0.000000 42 H 6.538352 0.000000 43 H 6.659963 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698839915 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000063 -0.000036 0.000020 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.28D-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 0.000000177 -0.000000082 -0.000000159 2 9 -0.000000529 0.000000254 0.000000273 3 9 -0.000000173 0.000000228 0.000000169 4 8 -0.000000241 0.000000150 -0.000000154 5 1 -0.000000019 0.000000107 -0.000000054 6 7 -0.000000531 0.000000418 -0.000000338 7 7 -0.000000459 0.000000329 -0.000000239 8 7 -0.000000384 0.000000310 -0.000000219 9 7 0.000000165 -0.000000130 0.000000100 10 7 0.000000846 -0.000000575 0.000000333 11 6 -0.000000502 0.000000371 -0.000000367 12 6 -0.000000289 0.000000252 -0.000000417 13 6 -0.000000195 0.000000187 -0.000000280 14 6 -0.000000035 -0.000000032 -0.000000040 15 6 -0.000000350 0.000000295 0.000000032 16 6 -0.000000421 0.000000150 0.000000069 17 6 -0.000000502 0.000000138 0.000000156 18 6 -0.000000551 0.000000219 0.000000266 19 6 -0.000000409 0.000000230 0.000000256 20 6 -0.000000509 0.000000050 0.000000021 21 6 -0.000000072 0.000000061 -0.000000003 22 6 0.000000058 -0.000000041 -0.000000035 23 6 0.000000282 -0.000000115 0.000000026 24 6 0.000000311 -0.000000207 -0.000000112 25 6 0.000000438 -0.000000308 0.000000103 26 6 0.000000563 -0.000000336 0.000000027 27 6 0.000000701 -0.000000505 0.000000094 28 6 0.000000637 -0.000000399 0.000000239 29 6 0.000000513 -0.000000330 0.000000156 30 6 0.000000408 -0.000000265 0.000000167 31 6 0.000000774 -0.000000510 0.000000271 32 1 -0.000000658 0.000000475 -0.000000299 33 1 -0.000000259 0.000000287 -0.000000415 34 1 -0.000000323 0.000000208 0.000000037 35 1 -0.000000603 0.000000216 0.000000396 36 1 -0.000000051 0.000000036 0.000000016 37 1 0.000000407 -0.000000142 -0.000000138 38 1 0.000000590 -0.000000279 -0.000000019 39 1 0.000000781 -0.000000449 0.000000077 40 1 0.000000494 -0.000000380 0.000000304 41 1 0.000000291 -0.000000243 0.000000201 42 1 -0.000000220 0.000000178 -0.000000189 43 1 -0.000000154 0.000000179 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000846 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000027 Search for a local minimum. Step number 54 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 54 DE= 3.37D-11 DEPred=-7.57D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00375 0.00475 0.00525 0.00887 Eigenvalues --- 0.01233 0.01474 0.01483 0.01623 0.01736 Eigenvalues --- 0.01758 0.01791 0.01951 0.01985 0.02013 Eigenvalues --- 0.02019 0.02054 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02137 0.02160 0.02168 0.02222 Eigenvalues --- 0.02253 0.02293 0.02322 0.02420 0.02446 Eigenvalues --- 0.02524 0.03692 0.04598 0.04831 0.05509 Eigenvalues --- 0.05655 0.06298 0.06490 0.07151 0.07686 Eigenvalues --- 0.07933 0.08003 0.09498 0.12692 0.13213 Eigenvalues --- 0.15381 0.15573 0.15747 0.15962 0.15986 Eigenvalues --- 0.15996 0.16003 0.16008 0.16030 0.16117 Eigenvalues --- 0.16278 0.17183 0.19214 0.19744 0.22031 Eigenvalues --- 0.22786 0.22830 0.23054 0.23520 0.23786 Eigenvalues --- 0.23987 0.24277 0.24490 0.24673 0.24903 Eigenvalues --- 0.25071 0.25126 0.25282 0.25700 0.25809 Eigenvalues --- 0.26262 0.27887 0.31301 0.32782 0.33716 Eigenvalues --- 0.34363 0.34663 0.35016 0.35125 0.35306 Eigenvalues --- 0.35382 0.35404 0.35464 0.35573 0.35686 Eigenvalues --- 0.35946 0.35985 0.36304 0.36782 0.38705 Eigenvalues --- 0.39347 0.39715 0.40500 0.41459 0.41911 Eigenvalues --- 0.42681 0.43067 0.44162 0.44441 0.44919 Eigenvalues --- 0.45311 0.45867 0.46042 0.46127 0.48380 Eigenvalues --- 0.48718 0.49659 0.50619 0.50776 0.51155 Eigenvalues --- 0.52273 0.53194 0.53574 0.54850 0.54955 Eigenvalues --- 0.58744 0.64817 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.40720849D-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= 6.31630722D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004401 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39157 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85543 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 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-0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.487392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324019 7.730575 2 9 0 -0.344253 7.440162 1.384535 3 9 0 2.915356 10.184018 4.809391 4 8 0 2.686182 5.923225 5.016099 5 1 0 1.735406 5.738939 4.989466 6 7 0 5.236106 6.059179 1.637512 7 7 0 4.965885 8.136658 2.516512 8 7 0 4.761266 7.181193 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245781 7.410729 1.445527 12 6 0 4.924329 5.954572 2.918372 13 6 0 4.394760 7.545816 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988130 8.114304 4.089123 16 6 0 1.182031 7.417227 3.178971 17 6 0 0.432389 8.130342 2.249845 18 6 0 0.407835 9.530792 2.237803 19 6 0 1.238046 10.189716 3.119850 20 6 0 2.024339 9.510130 4.007810 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183979 7.111989 7.598934 23 6 0 1.745898 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077578 6.425056 12.172561 27 6 0 0.734538 6.900029 13.431554 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762314 9.173457 12.570016 30 6 0 1.104875 8.688511 11.315135 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470911 7.871224 0.493522 33 1 0 4.804866 5.041984 3.483010 34 1 0 1.166300 6.335718 3.134648 35 1 0 -0.299554 10.040788 1.586731 36 1 0 2.528202 8.913195 6.597673 37 1 0 1.592146 4.604222 9.982734 38 1 0 1.201878 5.356306 12.037511 39 1 0 0.591755 6.210781 14.256198 40 1 0 0.638821 10.238799 12.729907 41 1 0 1.251174 9.371924 10.487406 42 1 0 4.648197 8.594785 4.955047 43 1 0 4.966106 6.936344 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754260 5.697455 4.235026 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722346 8 N 5.319718 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703121 4.777766 4.227817 4.255529 10 N 9.385756 14.711368 11.616471 11.772659 11.665332 11 C 7.298889 5.590444 4.943439 4.638232 5.260905 12 C 5.576995 5.684856 5.049766 3.067693 3.808564 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421188 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107692 2.355859 3.649359 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833999 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717024 4.213529 2.887283 2.982584 23 C 1.704732 8.485615 6.655284 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012791 9.845777 7.107445 6.396317 6.323454 26 C 4.706611 10.928566 8.468973 7.352170 7.245713 27 C 6.088151 12.107280 9.480625 8.693846 8.580135 28 C 6.798244 12.317180 9.330748 9.185171 9.089407 29 C 6.343470 11.372941 8.116904 8.445528 8.378995 30 C 5.031726 10.113119 6.916581 7.058696 7.007969 31 C 8.225624 13.629194 10.574159 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222069 33 H 5.002718 6.055434 5.636493 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386185 3.645649 37 H 2.435641 9.258576 7.723244 5.253965 5.122581 38 H 4.416056 10.964437 8.859376 7.198944 7.078559 39 H 6.773700 12.964074 10.508468 9.478858 9.348952 40 H 7.177345 11.726734 8.241371 9.072966 9.020292 41 H 4.984250 9.441364 5.972341 6.624799 6.607602 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752722 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991169 4.689112 12.124309 16 C 4.544877 3.908194 3.598614 5.629369 12.991934 17 C 5.266912 4.541336 4.596013 6.678351 13.789565 18 C 5.977010 4.774631 5.097620 6.925939 13.765797 19 C 5.936593 4.298353 4.646000 6.192457 12.976791 20 C 5.276629 3.572546 3.634059 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911348 8.073189 7.028854 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332011 10.549304 9.482359 3.731144 4.842262 27 C 12.651900 11.771648 10.750400 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216103 10.946136 10.139629 4.228818 3.520029 30 C 10.846052 9.624329 8.787647 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345251 4.249980 3.708041 5.831785 13.223412 35 H 6.819041 5.675830 6.109615 7.846292 14.431936 36 H 6.330983 4.816760 4.216972 2.561370 9.748716 37 H 9.221609 8.922146 7.689550 3.348689 7.728850 38 H 11.177165 10.608843 9.457291 4.089596 5.640516 39 H 13.447089 12.675261 11.606776 5.838268 3.496379 40 H 12.713987 11.289638 10.589200 4.865104 3.502314 41 H 10.255465 8.880321 8.148354 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546573 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035715 4.759309 3.858676 2.409051 18 C 5.341169 5.800969 5.148469 4.392152 2.816230 19 C 5.156361 5.618338 4.455079 3.860369 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550530 10.032890 8.143131 7.334170 8.308107 27 C 12.817058 11.356727 9.378814 8.593872 9.504051 28 C 13.086505 11.800914 9.638317 8.875975 9.655150 29 C 12.122827 10.992626 8.711874 7.961548 8.634233 30 C 10.779100 9.621241 7.369369 6.586030 7.302405 31 C 14.461246 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868207 3.406359 4.211950 34 H 4.544331 3.783495 3.837949 2.805651 2.179403 35 H 6.139046 6.764568 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926670 6.569236 5.719339 6.871109 38 H 11.522324 9.867789 8.189733 7.385168 8.449948 39 H 13.682585 12.140146 10.260359 9.483563 10.437561 40 H 12.512366 11.531973 9.160556 8.449957 8.999848 41 H 10.077635 9.080784 6.732686 5.969646 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350605 25 C 7.919043 8.924041 9.173561 8.481151 7.461418 26 C 9.048756 10.088834 10.430415 9.805611 8.779363 27 C 10.275369 11.253248 11.503378 10.835443 9.863224 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563066 10.377999 10.344465 9.516551 8.661260 30 C 8.235247 9.107320 9.142935 8.332710 7.410633 31 C 11.874681 12.704810 12.722646 11.944649 11.101136 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342712 5.493378 6.405764 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887315 3.922915 2.705106 37 H 7.373764 8.577653 9.255141 8.855638 7.743026 38 H 9.095138 10.202245 10.681344 10.143365 9.077819 39 H 11.158356 12.159877 12.469888 11.843474 10.861283 40 H 9.973802 10.692049 10.518501 9.628846 8.861467 41 H 7.565636 8.370743 8.294118 7.412816 6.527025 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076460 11.420407 33 H 4.680934 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223348 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027218 11.697758 33 H 9.555829 10.908411 11.468518 10.769632 9.398366 34 H 9.038791 10.321393 10.698952 9.861143 8.512331 35 H 11.270750 12.297705 12.211105 11.068530 9.921840 36 H 6.274913 7.346564 7.334563 6.233376 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339638 9.488946 9.597130 8.568704 7.281115 43 H 7.718087 8.967563 9.323443 8.503253 7.176490 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088310 5.278542 3.877405 0.000000 35 H 13.419809 6.261021 7.391821 4.274613 0.000000 36 H 8.653609 6.856084 5.465400 4.526666 5.863208 37 H 6.619137 10.759334 7.263581 7.076419 10.179767 38 H 4.588183 12.562370 9.287616 8.956645 11.550648 39 H 2.678195 14.696070 11.626606 11.137082 13.265699 40 H 2.681361 13.367259 11.395961 10.372140 11.184370 41 H 4.606064 10.951529 8.968760 7.955426 9.059478 42 H 10.921241 4.594084 3.848875 4.532202 6.157655 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222622 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552197 6.340682 4.963384 4.307750 0.000000 41 H 4.119618 4.806447 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516229 10.423512 8.900917 43 H 3.316838 6.057359 7.686061 9.792390 9.029880 41 42 43 41 H 0.000000 42 H 6.538402 0.000000 43 H 6.660014 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697360920 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000061 0.000035 -0.000020 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 4.82D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.61D-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 0.000000127 -0.000000032 -0.000000052 2 9 -0.000000553 0.000000216 0.000000222 3 9 -0.000000334 0.000000105 0.000000046 4 8 -0.000000105 0.000000101 -0.000000141 5 1 -0.000000166 0.000000100 -0.000000069 6 7 -0.000000449 0.000000392 -0.000000412 7 7 -0.000000442 0.000000360 -0.000000263 8 7 -0.000000309 0.000000253 -0.000000309 9 7 0.000000165 -0.000000126 0.000000057 10 7 0.000000876 -0.000000581 0.000000308 11 6 -0.000000570 0.000000402 -0.000000309 12 6 -0.000000375 0.000000321 -0.000000360 13 6 -0.000000236 0.000000176 -0.000000201 14 6 -0.000000221 0.000000179 -0.000000132 15 6 -0.000000235 0.000000055 0.000000115 16 6 -0.000000359 0.000000188 0.000000071 17 6 -0.000000501 0.000000222 0.000000202 18 6 -0.000000536 0.000000183 0.000000277 19 6 -0.000000479 0.000000244 0.000000247 20 6 -0.000000262 0.000000218 0.000000158 21 6 -0.000000042 0.000000020 -0.000000050 22 6 0.000000081 -0.000000064 0.000000010 23 6 0.000000333 -0.000000107 -0.000000144 24 6 0.000000319 -0.000000214 0.000000052 25 6 0.000000422 -0.000000255 0.000000053 26 6 0.000000569 -0.000000319 -0.000000015 27 6 0.000000660 -0.000000418 0.000000106 28 6 0.000000670 -0.000000457 0.000000165 29 6 0.000000532 -0.000000336 0.000000232 30 6 0.000000427 -0.000000343 0.000000147 31 6 0.000000727 -0.000000492 0.000000318 32 1 -0.000000648 0.000000463 -0.000000320 33 1 -0.000000268 0.000000273 -0.000000396 34 1 -0.000000351 0.000000161 0.000000033 35 1 -0.000000619 0.000000228 0.000000377 36 1 -0.000000081 0.000000058 0.000000049 37 1 0.000000409 -0.000000173 -0.000000137 38 1 0.000000564 -0.000000312 -0.000000024 39 1 0.000000770 -0.000000464 0.000000089 40 1 0.000000505 -0.000000367 0.000000311 41 1 0.000000310 -0.000000221 0.000000195 42 1 -0.000000224 0.000000205 -0.000000196 43 1 -0.000000102 0.000000157 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000020 Search for a local minimum. Step number 55 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 55 DE= -9.09D-13 DEPred=-7.49D-12 R= 1.21D-01 Trust test= 1.21D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00377 0.00471 0.00524 0.00891 Eigenvalues --- 0.01235 0.01473 0.01482 0.01623 0.01737 Eigenvalues --- 0.01759 0.01790 0.01951 0.01992 0.02013 Eigenvalues --- 0.02019 0.02051 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02133 0.02160 0.02168 0.02214 Eigenvalues --- 0.02250 0.02292 0.02318 0.02420 0.02446 Eigenvalues --- 0.02524 0.03691 0.04600 0.04830 0.05510 Eigenvalues --- 0.05659 0.06311 0.06505 0.07166 0.07687 Eigenvalues --- 0.07937 0.08003 0.09501 0.12689 0.13233 Eigenvalues --- 0.15382 0.15551 0.15745 0.15960 0.15986 Eigenvalues --- 0.15996 0.16003 0.16008 0.16030 0.16115 Eigenvalues --- 0.16274 0.17161 0.19200 0.19745 0.22032 Eigenvalues --- 0.22782 0.22848 0.23056 0.23514 0.23788 Eigenvalues --- 0.23980 0.24277 0.24490 0.24654 0.24903 Eigenvalues --- 0.25073 0.25128 0.25287 0.25690 0.25808 Eigenvalues --- 0.26275 0.27884 0.31303 0.32759 0.33729 Eigenvalues --- 0.34363 0.34675 0.35015 0.35117 0.35306 Eigenvalues --- 0.35382 0.35403 0.35463 0.35573 0.35673 Eigenvalues --- 0.35950 0.35988 0.36314 0.36801 0.38716 Eigenvalues --- 0.39350 0.39716 0.40475 0.41456 0.41909 Eigenvalues --- 0.42660 0.43066 0.44165 0.44439 0.44919 Eigenvalues --- 0.45299 0.45873 0.46045 0.46131 0.48396 Eigenvalues --- 0.48708 0.49670 0.50618 0.50773 0.51135 Eigenvalues --- 0.52266 0.53183 0.53612 0.54864 0.54962 Eigenvalues --- 0.58759 0.64836 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.25759207D-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: 0.44494 0.55506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002465 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 3.38794 -0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59833 -0.00000 -0.00000 0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 0.00000 -0.00000 0.00000 -0.00000 2.80320 R23 2.64837 0.00000 -0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64697 0.00000 -0.00000 0.00000 -0.00000 2.64697 R28 2.60579 0.00000 -0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 -0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 -0.00000 0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R42 2.65578 0.00000 -0.00000 0.00000 -0.00000 2.65578 R43 2.70811 0.00000 -0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90175 -0.00000 -0.00000 0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 -0.00000 0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 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-0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.115437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730577 2 9 0 -0.344254 7.440142 1.384538 3 9 0 2.915343 10.184019 4.809389 4 8 0 2.686192 5.923224 5.016101 5 1 0 1.735417 5.738933 4.989468 6 7 0 5.236110 6.059191 1.637510 7 7 0 4.965881 8.136669 2.516510 8 7 0 4.761267 7.181203 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174045 15.990752 11 6 0 5.245779 7.410741 1.445525 12 6 0 4.924335 5.954582 2.918371 13 6 0 4.394761 7.545824 4.820636 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114299 4.089123 16 6 0 1.182032 7.417217 3.178973 17 6 0 0.432385 8.130326 2.249847 18 6 0 0.407822 9.530776 2.237805 19 6 0 1.238031 10.189706 3.119849 20 6 0 2.024329 9.510125 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077534 6.425053 12.172552 27 6 0 0.734494 6.900027 13.431544 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762357 9.173461 12.570025 30 6 0 1.104917 8.688514 11.315145 31 6 0 0.219766 8.774274 14.936543 32 1 0 5.470906 7.871237 0.493520 33 1 0 4.804876 5.041994 3.483009 34 1 0 1.166306 6.335707 3.134650 35 1 0 -0.299571 10.040768 1.586733 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982737 38 1 0 1.201796 5.356300 12.037494 39 1 0 0.591676 6.210777 14.256180 40 1 0 0.638897 10.238806 12.729923 41 1 0 1.251250 9.371929 10.487423 42 1 0 4.648193 8.594795 4.955046 43 1 0 4.966111 6.936355 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754258 5.697454 4.235026 4.857267 7 N 6.547936 5.473942 3.695083 4.042805 4.722347 8 N 5.319720 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777766 4.227816 4.255529 10 N 9.385756 14.711367 11.616468 11.772659 11.665333 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576998 5.684854 5.049765 3.067693 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615942 2.380746 4.888334 4.853065 20 C 5.604086 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107445 6.396317 6.323454 26 C 4.706612 10.928546 8.468974 7.352169 7.245706 27 C 6.088152 12.107262 9.480626 8.693845 8.580130 28 C 6.798244 12.317178 9.330745 9.185171 9.089407 29 C 6.343471 11.372955 8.116899 8.445528 8.379002 30 C 5.031726 10.113134 6.916577 7.058697 7.007977 31 C 8.225624 13.629192 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523277 5.657131 6.222069 33 H 5.002721 6.055430 5.636491 2.759667 3.489517 34 H 4.813265 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134290 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122580 38 H 4.416057 10.964403 8.859380 7.198943 7.078547 39 H 6.773700 12.964046 10.508470 9.478857 9.348943 40 H 7.177346 11.726759 8.241364 9.072966 9.020303 41 H 4.984250 9.441396 5.972333 6.624800 6.607615 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904148 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615691 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266910 4.541337 4.596013 6.678350 13.789563 18 C 5.977008 4.774632 5.097620 6.925937 13.765794 19 C 5.936592 4.298354 4.646000 6.192455 12.976787 20 C 5.276628 3.572545 3.634058 5.083584 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332021 10.549313 9.482370 3.731145 4.842262 27 C 12.651908 11.771656 10.750409 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216097 10.946128 10.139621 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345250 4.249980 3.708040 5.831785 13.223412 35 H 6.819039 5.675831 6.109615 7.846290 14.431932 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221611 8.922148 7.689552 3.348689 7.728852 38 H 11.177182 10.608860 9.457311 4.089598 5.640516 39 H 13.447102 12.675274 11.606790 5.838269 3.496379 40 H 12.713976 11.289623 10.589185 4.865103 3.502314 41 H 10.255452 8.880304 8.148337 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015130 43 H 3.994597 3.239327 2.082120 4.546575 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341169 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655374 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076757 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550539 10.032900 8.143143 7.334171 8.308101 27 C 12.817066 11.356736 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638317 8.875975 9.655148 29 C 12.122820 10.992619 8.711865 7.961546 8.634236 30 C 10.779092 9.621234 7.369359 6.586028 7.302408 31 C 14.461245 13.210606 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522340 9.867809 8.189754 7.385172 8.449939 39 H 13.682597 12.140160 10.260374 9.483565 10.437553 40 H 12.512352 11.531961 9.160540 8.449953 8.999855 41 H 10.077620 9.080769 6.732666 5.969643 6.562230 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461416 26 C 9.048744 10.088817 10.430399 9.805600 8.779357 27 C 10.275359 11.253233 11.503363 10.835432 9.863218 28 C 10.512873 11.390698 11.470434 10.711317 9.816813 29 C 9.563074 10.378009 10.344474 9.516556 8.661262 30 C 8.235256 9.107332 9.142945 8.332716 7.410635 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342709 5.493375 6.405762 6.273214 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373762 8.577651 9.255138 8.855635 7.743024 38 H 9.095118 10.202218 10.681318 10.143348 9.077811 39 H 11.158339 12.159855 12.469865 11.843458 10.861275 40 H 9.973817 10.692069 10.518520 9.628857 8.861471 41 H 7.565655 8.370769 8.294143 7.412831 6.527032 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029325 2.516822 1.405214 27 C 7.251152 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696738 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071017 4.664931 3.412207 40 H 6.967254 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133698 5.936095 7.128259 43 H 2.765434 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811927 14.033680 13.027210 11.697750 33 H 9.555840 10.908421 11.468520 10.769626 9.398359 34 H 9.038779 10.321383 10.698952 9.861152 8.512341 35 H 11.270730 12.297687 12.211101 11.068541 9.921853 36 H 6.274915 7.346566 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878813 3.403046 2.148403 1.083325 42 H 8.339651 9.488957 9.597130 8.568692 7.281102 43 H 7.718105 8.967579 9.323445 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419804 6.261021 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263584 7.076418 10.179763 38 H 4.588183 12.562386 9.287636 8.956624 11.550617 39 H 2.678195 14.696082 11.626621 11.137065 13.265671 40 H 2.681361 13.367246 11.395950 10.372156 11.184392 41 H 4.606064 10.951515 8.968746 7.955446 9.059507 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516253 10.423529 8.900896 43 H 3.316838 6.057361 7.686093 9.792413 9.029859 41 42 43 41 H 0.000000 42 H 6.538375 0.000000 43 H 6.659986 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698020480 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000034 -0.000019 0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2669 614. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 0.000000153 -0.000000036 -0.000000135 2 9 -0.000000552 0.000000231 0.000000237 3 9 -0.000000352 0.000000092 0.000000021 4 8 -0.000000148 0.000000107 -0.000000150 5 1 -0.000000123 0.000000104 -0.000000062 6 7 -0.000000485 0.000000372 -0.000000366 7 7 -0.000000455 0.000000358 -0.000000252 8 7 -0.000000331 0.000000248 -0.000000288 9 7 0.000000180 -0.000000133 0.000000032 10 7 0.000000857 -0.000000581 0.000000313 11 6 -0.000000544 0.000000414 -0.000000316 12 6 -0.000000350 0.000000305 -0.000000377 13 6 -0.000000188 0.000000193 -0.000000220 14 6 -0.000000178 0.000000091 -0.000000047 15 6 -0.000000297 0.000000241 0.000000045 16 6 -0.000000377 0.000000166 0.000000079 17 6 -0.000000503 0.000000134 0.000000189 18 6 -0.000000541 0.000000205 0.000000264 19 6 -0.000000386 0.000000225 0.000000324 20 6 -0.000000300 0.000000186 0.000000147 21 6 -0.000000063 0.000000048 0.000000010 22 6 0.000000094 -0.000000030 -0.000000054 23 6 0.000000313 -0.000000143 -0.000000088 24 6 0.000000314 -0.000000156 0.000000009 25 6 0.000000427 -0.000000259 0.000000072 26 6 0.000000566 -0.000000322 0.000000052 27 6 0.000000680 -0.000000407 0.000000106 28 6 0.000000656 -0.000000426 0.000000180 29 6 0.000000512 -0.000000371 0.000000224 30 6 0.000000394 -0.000000278 0.000000184 31 6 0.000000769 -0.000000516 0.000000254 32 1 -0.000000649 0.000000468 -0.000000321 33 1 -0.000000263 0.000000287 -0.000000414 34 1 -0.000000337 0.000000173 0.000000029 35 1 -0.000000631 0.000000242 0.000000361 36 1 -0.000000070 0.000000012 0.000000032 37 1 0.000000398 -0.000000200 -0.000000105 38 1 0.000000588 -0.000000321 -0.000000027 39 1 0.000000784 -0.000000459 0.000000080 40 1 0.000000495 -0.000000385 0.000000301 41 1 0.000000297 -0.000000234 0.000000195 42 1 -0.000000231 0.000000187 -0.000000194 43 1 -0.000000125 0.000000170 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000016 Search for a local minimum. Step number 56 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 56 DE= -1.14D-11 DEPred=-8.12D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00373 0.00474 0.00524 0.00886 Eigenvalues --- 0.01232 0.01474 0.01484 0.01623 0.01737 Eigenvalues --- 0.01758 0.01793 0.01951 0.01982 0.02012 Eigenvalues --- 0.02019 0.02054 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02137 0.02160 0.02168 0.02225 Eigenvalues --- 0.02254 0.02295 0.02323 0.02420 0.02446 Eigenvalues --- 0.02523 0.03696 0.04598 0.04832 0.05509 Eigenvalues --- 0.05659 0.06292 0.06497 0.07147 0.07683 Eigenvalues --- 0.07928 0.08003 0.09498 0.12689 0.13214 Eigenvalues --- 0.15367 0.15566 0.15747 0.15957 0.15986 Eigenvalues --- 0.15996 0.16003 0.16008 0.16029 0.16115 Eigenvalues --- 0.16276 0.17183 0.19205 0.19753 0.22030 Eigenvalues --- 0.22781 0.22828 0.23055 0.23515 0.23791 Eigenvalues --- 0.23982 0.24278 0.24493 0.24655 0.24903 Eigenvalues --- 0.25072 0.25129 0.25282 0.25701 0.25809 Eigenvalues --- 0.26255 0.27882 0.31301 0.32760 0.33719 Eigenvalues --- 0.34367 0.34659 0.35012 0.35120 0.35306 Eigenvalues --- 0.35382 0.35404 0.35462 0.35574 0.35679 Eigenvalues --- 0.35947 0.35988 0.36317 0.36792 0.38706 Eigenvalues --- 0.39337 0.39707 0.40480 0.41451 0.41909 Eigenvalues --- 0.42654 0.43127 0.44149 0.44433 0.44919 Eigenvalues --- 0.45301 0.45873 0.46043 0.46136 0.48350 Eigenvalues --- 0.48700 0.49629 0.50612 0.50765 0.51149 Eigenvalues --- 0.52275 0.53163 0.53585 0.54851 0.54962 Eigenvalues --- 0.58739 0.64820 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.10165751D-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= 6.54404994D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003352 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61984 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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-3.13491 D63 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08456 0.00000 0.00000 0.00005 0.00005 -3.08451 D80 0.05681 0.00000 0.00000 0.00005 0.00005 0.05686 D81 0.06742 0.00000 0.00000 0.00006 0.00006 0.06748 D82 -3.07438 0.00000 0.00000 0.00005 0.00005 -3.07433 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.186542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176965 5.324020 7.730574 2 9 0 -0.344250 7.440168 1.384530 3 9 0 2.915359 10.184018 4.809392 4 8 0 2.686177 5.923225 5.016099 5 1 0 1.735401 5.738941 4.989465 6 7 0 5.236104 6.059175 1.637514 7 7 0 4.965887 8.136655 2.516514 8 7 0 4.761265 7.181190 3.467747 9 7 0 1.865142 7.709364 8.759098 10 7 0 -0.067843 9.174040 15.990754 11 6 0 5.245782 7.410726 1.445529 12 6 0 4.924325 5.954568 2.918373 13 6 0 4.394758 7.545813 4.820639 14 6 0 2.881726 7.326967 5.121204 15 6 0 1.988130 8.114306 4.089121 16 6 0 1.182032 7.417230 3.178969 17 6 0 0.432392 8.130347 2.249842 18 6 0 0.407840 9.530797 2.237800 19 6 0 1.238052 10.189719 3.119848 20 6 0 2.024343 9.510132 4.007809 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183977 7.111990 7.598933 23 6 0 1.745896 5.482403 9.372282 24 6 0 1.628201 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077594 6.425057 12.172565 27 6 0 0.734554 6.900029 13.431558 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762299 9.173456 12.570013 30 6 0 1.104860 8.688510 11.315132 31 6 0 0.219767 8.774270 14.936545 32 1 0 5.470915 7.871220 0.493525 33 1 0 4.804859 5.041981 3.483011 34 1 0 1.166298 6.335721 3.134645 35 1 0 -0.299547 10.040794 1.586727 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592143 4.604222 9.982734 38 1 0 1.201907 5.356308 12.037518 39 1 0 0.591784 6.210783 14.256205 40 1 0 0.638794 10.238797 12.729902 41 1 0 1.251148 9.371922 10.487401 42 1 0 4.648197 8.594782 4.955049 43 1 0 4.966103 6.936340 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754259 5.697455 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319716 5.520249 3.771519 2.878517 3.681245 9 N 2.616288 7.703124 4.777766 4.227816 4.255529 10 N 9.385755 14.711373 11.616472 11.772659 11.665332 11 C 7.298888 5.590443 4.943439 4.638233 5.260905 12 C 5.576993 5.684855 5.049766 3.067693 3.808563 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649359 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768707 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852295 2.900119 2.407689 2.686368 22 C 1.792823 6.717026 4.213529 2.887283 2.982584 23 C 1.704732 8.485619 6.655283 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933668 4.883936 25 C 4.012791 9.845782 7.107446 6.396317 6.323454 26 C 4.706611 10.928577 8.468973 7.352169 7.245716 27 C 6.088151 12.107289 9.480625 8.693845 8.580138 28 C 6.798243 12.317184 9.330749 9.185171 9.089407 29 C 6.343470 11.372940 8.116906 8.445527 8.378993 30 C 5.031726 10.113117 6.916583 7.058696 7.007967 31 C 8.225623 13.629199 10.574160 10.612582 10.509747 32 H 8.349444 5.898800 5.523278 5.657130 6.222070 33 H 5.002716 6.055432 5.636492 2.759667 3.489517 34 H 4.813268 2.562121 4.546799 2.453579 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386185 3.645648 37 H 2.435641 9.258580 7.723244 5.253965 5.122582 38 H 4.416055 10.964452 8.859374 7.198943 7.078564 39 H 6.773700 12.964087 10.508467 9.478857 9.348955 40 H 7.177345 11.726728 8.241374 9.072965 9.020289 41 H 4.984249 9.441356 5.972344 6.624799 6.607598 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904142 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421157 13.568989 7.627488 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822900 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689113 12.124311 16 C 4.544876 3.908194 3.598613 5.629371 12.991937 17 C 5.266910 4.541336 4.596012 6.678354 13.789569 18 C 5.977008 4.774631 5.097619 6.925942 13.765802 19 C 5.936592 4.298353 4.645999 6.192459 12.976795 20 C 5.276629 3.572546 3.634058 5.083587 12.168861 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505342 8.025892 6.844112 2.312913 7.792433 24 C 8.911347 8.073188 7.028852 1.348192 6.880465 25 C 10.334493 9.380523 8.392554 2.446184 5.404388 26 C 11.332007 10.549299 9.482354 3.731144 4.842262 27 C 12.651896 11.771645 10.750395 4.874950 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216105 10.946139 10.139631 4.228818 3.520029 30 C 10.846054 9.624332 8.787649 2.840787 4.844834 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019284 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044956 34 H 4.345250 4.249980 3.708040 5.831787 13.223415 35 H 6.819039 5.675830 6.109614 7.846295 14.431942 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221607 8.922145 7.689548 3.348689 7.728849 38 H 11.177157 10.608835 9.457283 4.089595 5.640516 39 H 13.447084 12.675256 11.606769 5.838268 3.496379 40 H 12.713991 11.289642 10.589204 4.865105 3.502314 41 H 10.255470 8.880327 8.148360 2.475504 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015131 43 H 3.994596 3.239327 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341168 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860369 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879555 5.545879 3.576965 2.583063 3.655376 23 C 8.876995 7.209597 5.656111 4.771183 5.907400 24 C 9.076755 7.634822 5.698003 4.821300 5.816439 25 C 10.440075 9.061151 7.016733 6.190188 7.090647 26 C 11.550526 10.032885 8.143126 7.334169 8.308111 27 C 12.817055 11.356722 9.378810 8.593871 9.504054 28 C 13.086505 11.800912 9.638316 8.875975 9.655152 29 C 12.122829 10.992627 8.711876 7.961548 8.634233 30 C 10.779102 9.621243 7.369372 6.586031 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475207 3.899590 36 H 6.015584 5.294537 2.917468 2.195691 2.687514 37 H 9.701000 7.926668 6.569234 5.719339 6.871110 38 H 11.522317 9.867781 8.189724 7.385167 8.449953 39 H 13.682579 12.140139 10.260352 9.483562 10.437565 40 H 12.512370 11.531977 9.160561 8.449958 8.999848 41 H 10.077640 9.080788 6.732693 5.969648 6.562219 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143862 5.516285 4.321197 23 C 6.512958 7.711423 8.311481 7.842810 6.713993 24 C 6.612312 7.705749 8.076703 7.444531 6.350606 25 C 7.919046 8.924045 9.173565 8.481154 7.461420 26 C 9.048762 10.088842 10.430424 9.805617 8.779366 27 C 10.275375 11.253256 11.503387 10.835449 9.863227 28 C 10.512877 11.390704 11.470442 10.711324 9.816817 29 C 9.563065 10.377998 10.344465 9.516552 8.661261 30 C 8.235246 9.107319 9.142934 8.332710 7.410634 31 C 11.874684 12.704814 12.722650 11.944653 11.101138 32 H 5.080574 5.342145 5.606373 5.494555 5.187975 33 H 4.342710 5.493376 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255145 8.855640 7.743027 38 H 9.095146 10.202257 10.681356 10.143372 9.077823 39 H 11.158363 12.159888 12.469899 11.843481 10.861287 40 H 9.973799 10.692045 10.518498 9.628845 8.861468 41 H 7.565631 8.370737 8.294113 7.412813 6.527024 42 H 4.068832 5.030592 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239712 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052623 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981648 3.770207 2.428846 30 C 5.122527 4.178522 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642777 5.716901 4.240822 32 H 6.660577 7.865572 9.920410 10.076460 11.420406 33 H 4.680933 5.300451 6.650920 7.248796 8.696734 34 H 3.901321 4.644150 6.322357 6.649233 8.022108 35 H 6.056277 7.133892 9.250818 8.982452 10.017721 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071017 4.664931 3.412207 40 H 6.967259 6.204140 5.926430 4.637627 3.412122 41 H 4.487506 3.784271 4.076349 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765433 3.474370 5.223345 5.385116 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561554 13.811917 14.033680 13.027220 11.697760 33 H 9.555824 10.908406 11.468516 10.769633 9.398367 34 H 9.038797 10.321398 10.698954 9.861142 8.512330 35 H 11.270760 12.297715 12.211111 11.068531 9.921840 36 H 6.274912 7.346564 7.334564 6.233378 4.932627 37 H 2.894056 4.230908 5.283688 5.316065 4.323671 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339631 9.488941 9.597129 8.568707 7.281118 43 H 7.718078 8.967556 9.323441 8.503256 7.176493 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088312 5.278542 3.877403 0.000000 35 H 13.419814 6.261020 7.391819 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526667 5.863208 37 H 6.619136 10.759332 7.263579 7.076422 10.179771 38 H 4.588183 12.562364 9.287608 8.956654 11.550662 39 H 2.678195 14.696065 11.626599 11.137089 13.265713 40 H 2.681361 13.367264 11.395964 10.372136 11.184366 41 H 4.606064 10.951534 8.968764 7.955421 9.059472 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699449 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633431 2.222624 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552199 6.340681 4.963384 4.307750 0.000000 41 H 4.119621 4.806446 4.304700 4.963008 2.480980 42 H 2.700737 7.109265 8.516219 10.423504 8.900923 43 H 3.316838 6.057355 7.686047 9.792380 9.029887 41 42 43 41 H 0.000000 42 H 6.538410 0.000000 43 H 6.660023 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697327129 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000045 0.000026 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3293 364. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000138 -0.000000052 -0.000000078 2 9 -0.000000546 0.000000229 0.000000237 3 9 -0.000000273 0.000000149 0.000000089 4 8 -0.000000127 0.000000121 -0.000000134 5 1 -0.000000150 0.000000088 -0.000000066 6 7 -0.000000458 0.000000405 -0.000000431 7 7 -0.000000444 0.000000318 -0.000000266 8 7 -0.000000324 0.000000279 -0.000000271 9 7 0.000000177 -0.000000097 0.000000037 10 7 0.000000873 -0.000000581 0.000000309 11 6 -0.000000557 0.000000406 -0.000000321 12 6 -0.000000357 0.000000330 -0.000000367 13 6 -0.000000255 0.000000169 -0.000000215 14 6 -0.000000179 0.000000210 -0.000000156 15 6 -0.000000273 0.000000022 0.000000090 16 6 -0.000000339 0.000000211 0.000000103 17 6 -0.000000475 0.000000284 0.000000204 18 6 -0.000000511 0.000000211 0.000000315 19 6 -0.000000543 0.000000163 0.000000157 20 6 -0.000000344 0.000000168 0.000000126 21 6 -0.000000037 0.000000019 -0.000000083 22 6 0.000000071 -0.000000056 0.000000019 23 6 0.000000324 -0.000000140 -0.000000112 24 6 0.000000300 -0.000000213 0.000000054 25 6 0.000000426 -0.000000260 0.000000065 26 6 0.000000569 -0.000000334 -0.000000014 27 6 0.000000661 -0.000000433 0.000000114 28 6 0.000000661 -0.000000446 0.000000195 29 6 0.000000529 -0.000000323 0.000000226 30 6 0.000000432 -0.000000329 0.000000133 31 6 0.000000731 -0.000000492 0.000000321 32 1 -0.000000651 0.000000459 -0.000000312 33 1 -0.000000267 0.000000265 -0.000000389 34 1 -0.000000350 0.000000179 0.000000032 35 1 -0.000000592 0.000000204 0.000000407 36 1 -0.000000079 0.000000058 0.000000047 37 1 0.000000409 -0.000000183 -0.000000127 38 1 0.000000565 -0.000000315 -0.000000026 39 1 0.000000769 -0.000000466 0.000000088 40 1 0.000000505 -0.000000361 0.000000310 41 1 0.000000311 -0.000000220 0.000000189 42 1 -0.000000217 0.000000194 -0.000000194 43 1 -0.000000103 0.000000159 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000020 Search for a local minimum. Step number 57 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 57 DE= 5.46D-12 DEPred=-4.19D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00374 0.00470 0.00524 0.00891 Eigenvalues --- 0.01235 0.01474 0.01483 0.01623 0.01737 Eigenvalues --- 0.01759 0.01791 0.01951 0.01993 0.02014 Eigenvalues --- 0.02019 0.02052 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02133 0.02160 0.02168 0.02216 Eigenvalues --- 0.02251 0.02293 0.02319 0.02420 0.02446 Eigenvalues --- 0.02524 0.03697 0.04600 0.04830 0.05510 Eigenvalues --- 0.05663 0.06315 0.06498 0.07168 0.07687 Eigenvalues --- 0.07931 0.08003 0.09501 0.12686 0.13223 Eigenvalues --- 0.15382 0.15541 0.15746 0.15957 0.15986 Eigenvalues --- 0.15997 0.16003 0.16008 0.16030 0.16113 Eigenvalues --- 0.16274 0.17166 0.19192 0.19720 0.22033 Eigenvalues --- 0.22779 0.22856 0.23057 0.23506 0.23790 Eigenvalues --- 0.23976 0.24280 0.24492 0.24638 0.24903 Eigenvalues --- 0.25073 0.25128 0.25288 0.25694 0.25809 Eigenvalues --- 0.26277 0.27880 0.31302 0.32760 0.33728 Eigenvalues --- 0.34364 0.34675 0.35015 0.35117 0.35306 Eigenvalues --- 0.35382 0.35403 0.35461 0.35573 0.35671 Eigenvalues --- 0.35950 0.35987 0.36314 0.36797 0.38716 Eigenvalues --- 0.39348 0.39716 0.40452 0.41452 0.41908 Eigenvalues --- 0.42637 0.43082 0.44164 0.44430 0.44920 Eigenvalues --- 0.45279 0.45870 0.46044 0.46126 0.48356 Eigenvalues --- 0.48698 0.49683 0.50630 0.50778 0.51126 Eigenvalues --- 0.52266 0.53171 0.53619 0.54866 0.54974 Eigenvalues --- 0.58764 0.64847 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.52352829D-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: 0.36401 0.63599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002112 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 3.38794 0.00000 -0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 0.00000 -0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 -0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 0.00000 2.64673 R34 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 -0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 -0.00000 0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 -0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R46 2.04719 0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 -0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 -0.00000 1.94659 A23 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-0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.372277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176975 5.324019 7.730576 2 9 0 -0.344252 7.440152 1.384534 3 9 0 2.915349 10.184018 4.809390 4 8 0 2.686186 5.923225 5.016100 5 1 0 1.735410 5.738936 4.989467 6 7 0 5.236108 6.059185 1.637512 7 7 0 4.965883 8.136664 2.516512 8 7 0 4.761266 7.181198 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990753 11 6 0 5.245780 7.410735 1.445527 12 6 0 4.924331 5.954577 2.918372 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988128 8.114301 4.089122 16 6 0 1.182032 7.417222 3.178971 17 6 0 0.432387 8.130334 2.249845 18 6 0 0.407829 9.530784 2.237803 19 6 0 1.238039 10.189711 3.119849 20 6 0 2.024334 9.510127 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077556 6.425055 12.172557 27 6 0 0.734516 6.900028 13.431549 28 6 0 0.573810 8.280421 13.638679 29 6 0 0.762335 9.173459 12.570021 30 6 0 1.104896 8.688512 11.315140 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470909 7.871230 0.493522 33 1 0 4.804869 5.041989 3.483010 34 1 0 1.166303 6.335712 3.134648 35 1 0 -0.299562 10.040778 1.586730 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592155 4.604221 9.982736 38 1 0 1.201837 5.356303 12.037503 39 1 0 0.591716 6.210779 14.256189 40 1 0 0.638859 10.238803 12.729916 41 1 0 1.251212 9.371926 10.487415 42 1 0 4.648194 8.594790 4.955047 43 1 0 4.966108 6.936350 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722347 8 N 5.319718 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616470 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684854 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888334 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928558 8.468974 7.352169 7.245710 27 C 6.088151 12.107272 9.480626 8.693845 8.580133 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372950 8.116901 8.445528 8.378999 30 C 5.031726 10.113128 6.916579 7.058697 7.007973 31 C 8.225624 13.629195 10.574158 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002718 6.055430 5.636492 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386186 3.645649 37 H 2.435641 9.258577 7.723243 5.253964 5.122581 38 H 4.416056 10.964422 8.859378 7.198943 7.078553 39 H 6.773700 12.964061 10.508469 9.478857 9.348947 40 H 7.177346 11.726749 8.241367 9.072966 9.020298 41 H 4.984250 9.441382 5.972337 6.624800 6.607609 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752721 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124310 16 C 4.544875 3.908194 3.598613 5.629370 12.991935 17 C 5.266910 4.541336 4.596012 6.678352 13.789565 18 C 5.977008 4.774632 5.097620 6.925939 13.765797 19 C 5.936592 4.298354 4.646000 6.192457 12.976790 20 C 5.276628 3.572545 3.634058 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332016 10.549308 9.482364 3.731145 4.842262 27 C 12.651904 11.771652 10.750404 4.874951 3.516312 28 C 13.065179 11.958828 11.054003 5.079760 2.596639 29 C 12.216100 10.946132 10.139624 4.228817 3.520029 30 C 10.846048 9.624325 8.787642 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223414 35 H 6.819039 5.675830 6.109614 7.846292 14.431936 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348689 7.728851 38 H 11.177173 10.608851 9.457300 4.089597 5.640516 39 H 13.447095 12.675267 11.606782 5.838269 3.496379 40 H 12.713981 11.289630 10.589192 4.865103 3.502314 41 H 10.255458 8.880312 8.148345 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209600 5.656113 4.771183 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550534 10.032894 8.143136 7.334170 8.308105 27 C 12.817062 11.356731 9.378819 8.593872 9.504049 28 C 13.086505 11.800914 9.638317 8.875975 9.655150 29 C 12.122823 10.992622 8.711869 7.961547 8.634235 30 C 10.779096 9.621237 7.369363 6.586029 7.302407 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701002 7.926670 6.569236 5.719339 6.871109 38 H 11.522331 9.867798 8.189743 7.385170 8.449944 39 H 13.682590 12.140152 10.260366 9.483564 10.437558 40 H 12.512359 11.531967 9.160547 8.449955 8.999852 41 H 10.077628 9.080776 6.732676 5.969645 6.562226 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350604 25 C 7.919043 8.924041 9.173561 8.481150 7.461417 26 C 9.048751 10.088827 10.430409 9.805606 8.779360 27 C 10.275365 11.253242 11.503372 10.835438 9.863221 28 C 10.512875 11.390701 11.470437 10.711320 9.816815 29 C 9.563071 10.378006 10.344471 9.516555 8.661262 30 C 8.235252 9.107327 9.142942 8.332714 7.410635 31 C 11.874682 12.704810 12.722646 11.944649 11.101135 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342709 5.493375 6.405762 6.273214 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577653 9.255141 8.855637 7.743026 38 H 9.095129 10.202232 10.681332 10.143357 9.077816 39 H 11.158349 12.159868 12.469878 11.843467 10.861280 40 H 9.973811 10.692060 10.518512 9.628853 8.861470 41 H 7.565646 8.370758 8.294132 7.412825 6.527029 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248799 8.696736 34 H 3.901321 4.644149 6.322354 6.649232 8.022106 35 H 6.056276 7.133890 9.250813 8.982447 10.017716 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223348 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561562 13.811923 14.033680 13.027214 11.697754 33 H 9.555834 10.908415 11.468518 10.769628 9.398362 34 H 9.038786 10.321389 10.698953 9.861148 8.512337 35 H 11.270742 12.297698 12.211105 11.068538 9.921849 36 H 6.274914 7.346565 7.334563 6.233374 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339643 9.488951 9.597129 8.568698 7.281108 43 H 7.718095 8.967570 9.323443 8.503247 7.176482 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278542 3.877401 0.000000 35 H 13.419809 6.261020 7.391818 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263581 7.076420 10.179767 38 H 4.588183 12.562378 9.287625 8.956636 11.550634 39 H 2.678195 14.696076 11.626613 11.137075 13.265687 40 H 2.681361 13.367253 11.395955 10.372149 11.184383 41 H 4.606064 10.951522 8.968753 7.955437 9.059495 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516240 10.423520 8.900906 43 H 3.316838 6.057358 7.686076 9.792401 9.029869 41 42 43 41 H 0.000000 42 H 6.538388 0.000000 43 H 6.660000 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697820575 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000029 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2542 1390. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.48D-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 0.000000157 -0.000000043 -0.000000147 2 9 -0.000000541 0.000000242 0.000000251 3 9 -0.000000321 0.000000117 0.000000045 4 8 -0.000000146 0.000000114 -0.000000146 5 1 -0.000000125 0.000000100 -0.000000061 6 7 -0.000000481 0.000000377 -0.000000390 7 7 -0.000000455 0.000000334 -0.000000249 8 7 -0.000000330 0.000000265 -0.000000289 9 7 0.000000187 -0.000000118 0.000000020 10 7 0.000000858 -0.000000580 0.000000315 11 6 -0.000000542 0.000000421 -0.000000317 12 6 -0.000000352 0.000000315 -0.000000361 13 6 -0.000000197 0.000000188 -0.000000227 14 6 -0.000000174 0.000000111 -0.000000069 15 6 -0.000000307 0.000000182 0.000000036 16 6 -0.000000380 0.000000183 0.000000075 17 6 -0.000000486 0.000000180 0.000000202 18 6 -0.000000528 0.000000199 0.000000281 19 6 -0.000000441 0.000000184 0.000000261 20 6 -0.000000322 0.000000184 0.000000146 21 6 -0.000000058 0.000000043 -0.000000007 22 6 0.000000088 -0.000000029 -0.000000040 23 6 0.000000311 -0.000000161 -0.000000078 24 6 0.000000305 -0.000000154 0.000000021 25 6 0.000000428 -0.000000259 0.000000072 26 6 0.000000562 -0.000000330 0.000000059 27 6 0.000000674 -0.000000394 0.000000111 28 6 0.000000654 -0.000000427 0.000000189 29 6 0.000000512 -0.000000375 0.000000240 30 6 0.000000400 -0.000000271 0.000000180 31 6 0.000000772 -0.000000521 0.000000242 32 1 -0.000000650 0.000000464 -0.000000318 33 1 -0.000000263 0.000000279 -0.000000411 34 1 -0.000000338 0.000000182 0.000000030 35 1 -0.000000615 0.000000229 0.000000379 36 1 -0.000000072 0.000000020 0.000000035 37 1 0.000000398 -0.000000206 -0.000000100 38 1 0.000000586 -0.000000326 -0.000000031 39 1 0.000000782 -0.000000461 0.000000076 40 1 0.000000498 -0.000000382 0.000000299 41 1 0.000000300 -0.000000231 0.000000190 42 1 -0.000000228 0.000000186 -0.000000192 43 1 -0.000000122 0.000000168 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000008 Search for a local minimum. Step number 58 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 58 DE= -1.91D-11 DEPred=-7.37D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00373 0.00473 0.00524 0.00887 Eigenvalues --- 0.01231 0.01474 0.01485 0.01623 0.01737 Eigenvalues --- 0.01758 0.01794 0.01951 0.01983 0.02012 Eigenvalues --- 0.02019 0.02054 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02136 0.02160 0.02168 0.02226 Eigenvalues --- 0.02254 0.02295 0.02324 0.02420 0.02446 Eigenvalues --- 0.02523 0.03701 0.04598 0.04833 0.05509 Eigenvalues --- 0.05662 0.06294 0.06496 0.07149 0.07685 Eigenvalues --- 0.07924 0.08003 0.09496 0.12689 0.13210 Eigenvalues --- 0.15364 0.15560 0.15745 0.15953 0.15986 Eigenvalues --- 0.15996 0.16003 0.16008 0.16028 0.16114 Eigenvalues --- 0.16276 0.17189 0.19203 0.19741 0.22031 Eigenvalues --- 0.22780 0.22834 0.23054 0.23507 0.23792 Eigenvalues --- 0.23977 0.24279 0.24495 0.24639 0.24903 Eigenvalues --- 0.25071 0.25128 0.25285 0.25703 0.25809 Eigenvalues --- 0.26255 0.27879 0.31296 0.32770 0.33721 Eigenvalues --- 0.34369 0.34659 0.35012 0.35123 0.35307 Eigenvalues --- 0.35381 0.35404 0.35462 0.35574 0.35680 Eigenvalues --- 0.35947 0.35985 0.36313 0.36794 0.38708 Eigenvalues --- 0.39336 0.39707 0.40473 0.41453 0.41909 Eigenvalues --- 0.42644 0.43109 0.44145 0.44403 0.44921 Eigenvalues --- 0.45279 0.45869 0.46044 0.46133 0.48313 Eigenvalues --- 0.48705 0.49636 0.50617 0.50769 0.51162 Eigenvalues --- 0.52276 0.53165 0.53590 0.54858 0.54968 Eigenvalues --- 0.58741 0.64823 1.25592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.99736865D-14. 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= 6.68635132D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001659 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 -0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 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0.00003 0.00003 0.06747 D82 -3.07436 0.00000 0.00000 0.00003 0.00003 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.052113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176968 5.324020 7.730575 2 9 0 -0.344250 7.440165 1.384531 3 9 0 2.915357 10.184018 4.809391 4 8 0 2.686179 5.923225 5.016099 5 1 0 1.735403 5.738940 4.989465 6 7 0 5.236104 6.059177 1.637514 7 7 0 4.965886 8.136657 2.516514 8 7 0 4.761265 7.181192 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067843 9.174041 15.990754 11 6 0 5.245782 7.410728 1.445529 12 6 0 4.924326 5.954570 2.918373 13 6 0 4.394758 7.545815 4.820639 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182032 7.417229 3.178969 17 6 0 0.432391 8.130344 2.249842 18 6 0 0.407838 9.530794 2.237801 19 6 0 1.238049 10.189717 3.119848 20 6 0 2.024341 9.510131 4.007809 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183977 7.111990 7.598934 23 6 0 1.745898 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077586 6.425057 12.172563 27 6 0 0.734546 6.900029 13.431557 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762307 9.173456 12.570015 30 6 0 1.104868 8.688510 11.315134 31 6 0 0.219767 8.774271 14.936545 32 1 0 5.470914 7.871222 0.493524 33 1 0 4.804861 5.041982 3.483011 34 1 0 1.166299 6.335719 3.134646 35 1 0 -0.299550 10.040791 1.586727 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592146 4.604222 9.982734 38 1 0 1.201892 5.356307 12.037515 39 1 0 0.591769 6.210782 14.256202 40 1 0 0.638808 10.238798 12.729905 41 1 0 1.251161 9.371923 10.487404 42 1 0 4.648196 8.594784 4.955049 43 1 0 4.966104 6.936342 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754258 5.697455 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520248 3.771519 2.878517 3.681245 9 N 2.616287 7.703124 4.777766 4.227816 4.255529 10 N 9.385755 14.711373 11.616472 11.772659 11.665332 11 C 7.298888 5.590443 4.943439 4.638233 5.260905 12 C 5.576993 5.684854 5.049766 3.067693 3.808563 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862924 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900119 2.407689 2.686368 22 C 1.792823 6.717026 4.213528 2.887283 2.982584 23 C 1.704732 8.485619 6.655283 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933668 4.883936 25 C 4.012791 9.845781 7.107446 6.396316 6.323454 26 C 4.706611 10.928573 8.468973 7.352169 7.245715 27 C 6.088151 12.107286 9.480625 8.693845 8.580137 28 C 6.798244 12.317184 9.330748 9.185171 9.089407 29 C 6.343470 11.372943 8.116905 8.445527 8.378995 30 C 5.031726 10.113120 6.916582 7.058696 7.007969 31 C 8.225624 13.629198 10.574159 10.612582 10.509747 32 H 8.349444 5.898800 5.523278 5.657130 6.222070 33 H 5.002716 6.055431 5.636492 2.759667 3.489517 34 H 4.813268 2.562121 4.546799 2.453579 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645648 37 H 2.435641 9.258580 7.723244 5.253965 5.122582 38 H 4.416056 10.964446 8.859375 7.198943 7.078562 39 H 6.773700 12.964082 10.508468 9.478857 9.348954 40 H 7.177345 11.726733 8.241372 9.072965 9.020291 41 H 4.984249 9.441362 5.972342 6.624799 6.607600 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904142 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689113 12.124311 16 C 4.544876 3.908194 3.598613 5.629371 12.991937 17 C 5.266910 4.541336 4.596012 6.678354 13.789568 18 C 5.977008 4.774631 5.097619 6.925941 13.765801 19 C 5.936592 4.298353 4.645999 6.192458 12.976794 20 C 5.276628 3.572546 3.634058 5.083587 12.168861 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792433 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334494 9.380524 8.392554 2.446184 5.404388 26 C 11.332009 10.549301 9.482356 3.731144 4.842262 27 C 12.651898 11.771646 10.750397 4.874950 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216104 10.946137 10.139629 4.228818 3.520029 30 C 10.846052 9.624330 8.787647 2.840786 4.844834 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602572 14.044956 34 H 4.345250 4.249980 3.708040 5.831787 13.223415 35 H 6.819039 5.675830 6.109614 7.846295 14.431941 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221607 8.922145 7.689548 3.348689 7.728849 38 H 11.177161 10.608839 9.457287 4.089595 5.640516 39 H 13.447086 12.675258 11.606772 5.838268 3.496379 40 H 12.713989 11.289640 10.589202 4.865105 3.502314 41 H 10.255467 8.880324 8.148357 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239327 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879555 5.545880 3.576965 2.583063 3.655376 23 C 8.876995 7.209597 5.656111 4.771183 5.907400 24 C 9.076755 7.634822 5.698003 4.821300 5.816438 25 C 10.440075 9.061151 7.016733 6.190188 7.090647 26 C 11.550527 10.032886 8.143128 7.334169 8.308109 27 C 12.817056 11.356724 9.378811 8.593871 9.504053 28 C 13.086505 11.800912 9.638316 8.875975 9.655151 29 C 12.122828 10.992626 8.711874 7.961548 8.634234 30 C 10.779101 9.621242 7.369370 6.586031 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015584 5.294537 2.917468 2.195691 2.687514 37 H 9.701000 7.926668 6.569234 5.719339 6.871110 38 H 11.522320 9.867785 8.189728 7.385167 8.449951 39 H 13.682582 12.140142 10.260355 9.483562 10.437564 40 H 12.512367 11.531974 9.160558 8.449957 8.999849 41 H 10.077638 9.080785 6.732689 5.969647 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516285 4.321197 23 C 6.512958 7.711423 8.311480 7.842809 6.713993 24 C 6.612312 7.705748 8.076702 7.444531 6.350606 25 C 7.919046 8.924044 9.173565 8.481153 7.461419 26 C 9.048760 10.088839 10.430421 9.805615 8.779365 27 C 10.275373 11.253253 11.503384 10.835447 9.863226 28 C 10.512877 11.390704 11.470441 10.711323 9.816817 29 C 9.563067 10.378000 10.344467 9.516553 8.661262 30 C 8.235247 9.107321 9.142936 8.332711 7.410634 31 C 11.874684 12.704813 12.722650 11.944653 11.101138 32 H 5.080574 5.342145 5.606373 5.494555 5.187975 33 H 4.342710 5.493375 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255144 8.855640 7.743027 38 H 9.095143 10.202252 10.681351 10.143369 9.077822 39 H 11.158361 12.159884 12.469895 11.843479 10.861285 40 H 9.973802 10.692049 10.518502 9.628847 8.861468 41 H 7.565635 8.370742 8.294117 7.412816 6.527025 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122527 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920410 10.076460 11.420406 33 H 4.680933 5.300451 6.650920 7.248796 8.696734 34 H 3.901321 4.644150 6.322356 6.649233 8.022107 35 H 6.056277 7.133891 9.250817 8.982451 10.017720 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076349 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765434 3.474371 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811918 14.033680 13.027218 11.697759 33 H 9.555826 10.908408 11.468516 10.769632 9.398365 34 H 9.038794 10.321397 10.698954 9.861144 8.512332 35 H 11.270757 12.297712 12.211110 11.068533 9.921842 36 H 6.274912 7.346564 7.334564 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339634 9.488943 9.597129 8.568705 7.281116 43 H 7.718082 8.967559 9.323441 8.503254 7.176491 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088312 5.278542 3.877402 0.000000 35 H 13.419814 6.261020 7.391819 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526667 5.863208 37 H 6.619137 10.759333 7.263579 7.076422 10.179770 38 H 4.588183 12.562367 9.287611 8.956650 11.550656 39 H 2.678195 14.696068 11.626602 11.137087 13.265708 40 H 2.681361 13.367261 11.395962 10.372139 11.184370 41 H 4.606064 10.951531 8.968761 7.955425 9.059477 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699449 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633432 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119620 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109265 8.516224 10.423507 8.900919 43 H 3.316839 6.057355 7.686053 9.792384 9.029883 41 42 43 41 H 0.000000 42 H 6.538405 0.000000 43 H 6.660018 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697447032 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000022 0.000013 -0.000007 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2441 2286. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2922 287. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000147 -0.000000050 -0.000000108 2 9 -0.000000552 0.000000226 0.000000235 3 9 -0.000000260 0.000000164 0.000000100 4 8 -0.000000126 0.000000134 -0.000000140 5 1 -0.000000152 0.000000084 -0.000000063 6 7 -0.000000466 0.000000405 -0.000000423 7 7 -0.000000453 0.000000319 -0.000000254 8 7 -0.000000325 0.000000288 -0.000000279 9 7 0.000000180 -0.000000098 0.000000026 10 7 0.000000867 -0.000000583 0.000000306 11 6 -0.000000549 0.000000400 -0.000000316 12 6 -0.000000355 0.000000324 -0.000000364 13 6 -0.000000241 0.000000175 -0.000000221 14 6 -0.000000171 0.000000188 -0.000000132 15 6 -0.000000286 0.000000059 0.000000070 16 6 -0.000000338 0.000000197 0.000000114 17 6 -0.000000473 0.000000280 0.000000208 18 6 -0.000000511 0.000000225 0.000000312 19 6 -0.000000527 0.000000149 0.000000169 20 6 -0.000000371 0.000000145 0.000000105 21 6 -0.000000043 0.000000024 -0.000000064 22 6 0.000000075 -0.000000046 0.000000004 23 6 0.000000317 -0.000000157 -0.000000091 24 6 0.000000308 -0.000000194 0.000000033 25 6 0.000000424 -0.000000261 0.000000073 26 6 0.000000566 -0.000000336 0.000000014 27 6 0.000000666 -0.000000428 0.000000108 28 6 0.000000654 -0.000000437 0.000000203 29 6 0.000000526 -0.000000338 0.000000226 30 6 0.000000422 -0.000000303 0.000000142 31 6 0.000000747 -0.000000497 0.000000304 32 1 -0.000000651 0.000000460 -0.000000311 33 1 -0.000000265 0.000000266 -0.000000398 34 1 -0.000000345 0.000000181 0.000000030 35 1 -0.000000592 0.000000206 0.000000404 36 1 -0.000000076 0.000000042 0.000000046 37 1 0.000000404 -0.000000188 -0.000000117 38 1 0.000000572 -0.000000319 -0.000000029 39 1 0.000000771 -0.000000467 0.000000086 40 1 0.000000504 -0.000000363 0.000000307 41 1 0.000000309 -0.000000225 0.000000191 42 1 -0.000000222 0.000000188 -0.000000193 43 1 -0.000000107 0.000000161 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000867 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000015 Search for a local minimum. Step number 59 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 59 DE= 2.50D-11 DEPred=-1.05D-12 R=-2.38D+01 Trust test=-2.38D+01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00371 0.00470 0.00525 0.00891 Eigenvalues --- 0.01234 0.01474 0.01484 0.01623 0.01737 Eigenvalues --- 0.01759 0.01791 0.01951 0.01992 0.02013 Eigenvalues --- 0.02019 0.02053 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02134 0.02160 0.02168 0.02218 Eigenvalues --- 0.02252 0.02294 0.02321 0.02420 0.02446 Eigenvalues --- 0.02523 0.03701 0.04599 0.04831 0.05510 Eigenvalues --- 0.05664 0.06312 0.06500 0.07165 0.07690 Eigenvalues --- 0.07925 0.08003 0.09500 0.12686 0.13216 Eigenvalues --- 0.15384 0.15541 0.15744 0.15954 0.15987 Eigenvalues --- 0.15997 0.16003 0.16008 0.16030 0.16113 Eigenvalues --- 0.16275 0.17177 0.19197 0.19720 0.22034 Eigenvalues --- 0.22779 0.22855 0.23055 0.23498 0.23789 Eigenvalues --- 0.23973 0.24281 0.24495 0.24630 0.24902 Eigenvalues --- 0.25072 0.25126 0.25290 0.25699 0.25810 Eigenvalues --- 0.26278 0.27882 0.31289 0.32777 0.33724 Eigenvalues --- 0.34367 0.34671 0.35016 0.35123 0.35307 Eigenvalues --- 0.35382 0.35404 0.35462 0.35573 0.35677 Eigenvalues --- 0.35949 0.35982 0.36312 0.36796 0.38717 Eigenvalues --- 0.39346 0.39708 0.40458 0.41453 0.41910 Eigenvalues --- 0.42642 0.43067 0.44162 0.44411 0.44923 Eigenvalues --- 0.45260 0.45867 0.46042 0.46123 0.48316 Eigenvalues --- 0.48705 0.49688 0.50634 0.50786 0.51145 Eigenvalues --- 0.52270 0.53181 0.53607 0.54867 0.54982 Eigenvalues --- 0.58763 0.64841 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.88100232D-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= 6.55561761D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004047 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 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0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 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D82 -3.07434 -0.00000 0.00000 -0.00007 -0.00007 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.093347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176984 5.324019 7.730579 2 9 0 -0.344251 7.440131 1.384535 3 9 0 2.915334 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016103 5 1 0 1.735419 5.738931 4.989468 6 7 0 5.236111 6.059198 1.637510 7 7 0 4.965881 8.136676 2.516512 8 7 0 4.761267 7.181208 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067841 9.174047 15.990753 11 6 0 5.245780 7.410749 1.445526 12 6 0 4.924335 5.954589 2.918370 13 6 0 4.394760 7.545828 4.820637 14 6 0 2.881730 7.326968 5.121205 15 6 0 1.988125 8.114295 4.089122 16 6 0 1.182033 7.417211 3.178971 17 6 0 0.432385 8.130318 2.249845 18 6 0 0.407818 9.530768 2.237802 19 6 0 1.238024 10.189700 3.119847 20 6 0 2.024323 9.510122 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745911 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077514 6.425052 12.172548 27 6 0 0.734475 6.900026 13.431540 28 6 0 0.573811 8.280422 13.638679 29 6 0 0.762378 9.173464 12.570030 30 6 0 1.104938 8.688516 11.315150 31 6 0 0.219768 8.774276 14.936544 32 1 0 5.470907 7.871246 0.493522 33 1 0 4.804876 5.041999 3.483007 34 1 0 1.166310 6.335701 3.134649 35 1 0 -0.299575 10.040757 1.586729 36 1 0 2.528193 8.913195 6.597672 37 1 0 1.592169 4.604220 9.982739 38 1 0 1.201759 5.356297 12.037486 39 1 0 0.591641 6.210775 14.256172 40 1 0 0.638935 10.238810 12.729932 41 1 0 1.251286 9.371931 10.487431 42 1 0 4.648189 8.594799 4.955047 43 1 0 4.966111 6.936360 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857422 5.754252 5.697452 4.235027 4.857267 7 N 6.547937 5.473943 3.695082 4.042808 4.722349 8 N 5.319721 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703123 4.777765 4.227816 4.255530 10 N 9.385757 14.711372 11.616467 11.772659 11.665334 11 C 7.298893 5.590441 4.943436 4.638235 5.260906 12 C 5.576999 5.684847 5.049764 3.067694 3.808562 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115092 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604087 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110571 4.933669 4.883936 25 C 4.012792 9.845778 7.107444 6.396317 6.323455 26 C 4.706612 10.928542 8.468975 7.352169 7.245704 27 C 6.088152 12.107259 9.480626 8.693845 8.580129 28 C 6.798245 12.317182 9.330744 9.185171 9.089409 29 C 6.343471 11.372967 8.116897 8.445528 8.379006 30 C 5.031726 10.113147 6.916575 7.058697 7.007981 31 C 8.225625 13.629197 10.574155 10.612583 10.509749 32 H 8.349449 5.898799 5.523275 5.657133 6.222072 33 H 5.002721 6.055422 5.636490 2.759666 3.489514 34 H 4.813266 2.562120 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964392 8.859382 7.198943 7.078542 39 H 6.773701 12.964038 10.508470 9.478857 9.348939 40 H 7.177346 11.726777 8.241360 9.072966 9.020309 41 H 4.984250 9.441415 5.972330 6.624801 6.607622 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421153 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448308 4.683714 12.138261 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558864 3.367586 2.991167 4.689112 12.124309 16 C 4.544871 3.908195 3.598611 5.629371 12.991936 17 C 5.266904 4.541337 4.596010 6.678352 13.789567 18 C 5.977003 4.774632 5.097618 6.925939 13.765797 19 C 5.936588 4.298354 4.645998 6.192456 12.976789 20 C 5.276625 3.572545 3.634057 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792436 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332026 10.549316 9.482374 3.731146 4.842262 27 C 12.651912 11.771658 10.750412 4.874951 3.516312 28 C 13.065180 11.958827 11.054002 5.079759 2.596639 29 C 12.216093 10.946122 10.139616 4.228816 3.520029 30 C 10.846042 9.624315 8.787633 2.840784 4.844834 31 C 14.470648 13.311248 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345246 4.249982 3.708039 5.831787 13.223416 35 H 6.819033 5.675831 6.109612 7.846292 14.431937 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221612 8.922148 7.689552 3.348689 7.728854 38 H 11.177190 10.608868 9.457319 4.089599 5.640515 39 H 13.447108 12.675279 11.606796 5.838270 3.496379 40 H 12.713969 11.289614 10.589177 4.865102 3.502314 41 H 10.255445 8.880295 8.148328 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253927 3.828358 2.578790 1.575947 0.000000 16 C 4.418021 4.026413 3.610155 2.582516 1.401459 17 C 4.932898 5.035707 4.759309 3.858676 2.409051 18 C 5.341166 5.800962 5.148469 4.392151 2.816230 19 C 5.156358 5.618332 4.455079 3.860368 2.410280 20 C 4.620653 4.715799 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209603 5.656114 4.771184 5.907397 24 C 9.076758 7.634826 5.698006 4.821301 5.816437 25 C 10.440077 9.061155 7.016735 6.190188 7.090645 26 C 11.550542 10.032905 8.143147 7.334172 8.308100 27 C 12.817069 11.356740 9.378827 8.593873 9.504045 28 C 13.086504 11.800915 9.638316 8.875975 9.655150 29 C 12.122815 10.992615 8.711859 7.961545 8.634240 30 C 10.779088 9.621230 7.369352 6.586027 7.302412 31 C 14.461244 13.210606 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211943 34 H 4.544330 3.783488 3.837949 2.805651 2.179403 35 H 6.139043 6.764561 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926673 6.569236 5.719339 6.871108 38 H 11.522348 9.867817 8.189762 7.385174 8.449936 39 H 13.682602 12.140166 10.260380 9.483566 10.437551 40 H 12.512345 11.531954 9.160531 8.449952 8.999860 41 H 10.077612 9.080761 6.732655 5.969641 6.562236 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612310 7.705745 8.076698 7.444527 6.350604 25 C 7.919044 8.924041 9.173560 8.481148 7.461416 26 C 9.048742 10.088814 10.430395 9.805597 8.779356 27 C 10.275357 11.253230 11.503360 10.835430 9.863217 28 C 10.512876 11.390701 11.470437 10.711318 9.816813 29 C 9.563081 10.378019 10.344483 9.516561 8.661264 30 C 8.235263 9.107342 9.142955 8.332722 7.410638 31 C 11.874683 12.704811 12.722645 11.944647 11.101134 32 H 5.080574 5.342144 5.606371 5.494554 5.187973 33 H 4.342702 5.493367 6.405755 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095111 10.202209 10.681309 10.143342 9.077809 39 H 11.158335 12.159849 12.469859 11.843454 10.861273 40 H 9.973828 10.692083 10.518533 9.628866 8.861475 41 H 7.565667 8.370785 8.294158 7.412842 6.527037 42 H 4.068832 5.030593 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122522 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300453 6.650927 7.248802 8.696739 34 H 3.901322 4.644151 6.322354 6.649232 8.022107 35 H 6.056277 7.133890 9.250811 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133696 5.936093 7.128257 43 H 2.765434 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561570 13.811929 14.033679 13.027205 11.697746 33 H 9.555846 10.908426 11.468521 10.769623 9.398356 34 H 9.038776 10.321381 10.698955 9.861160 8.512349 35 H 11.270726 12.297683 12.211105 11.068552 9.921864 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230909 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488959 9.597127 8.568684 7.281093 43 H 7.718111 8.967584 9.323443 8.503234 7.176468 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088313 5.278543 3.877394 0.000000 35 H 13.419809 6.261019 7.391812 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619142 10.759336 7.263584 7.076420 10.179765 38 H 4.588183 12.562393 9.287646 8.956618 11.550606 39 H 2.678195 14.696086 11.626628 11.137061 13.265664 40 H 2.681361 13.367238 11.395944 10.372167 11.184409 41 H 4.606064 10.951507 8.968739 7.955459 9.059526 42 H 10.921237 4.594084 3.848875 4.532202 6.157657 43 H 10.699451 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119607 4.806453 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516262 10.423535 8.900884 43 H 3.316839 6.057360 7.686106 9.792422 9.029847 41 42 43 41 H 0.000000 42 H 6.538361 0.000000 43 H 6.659972 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698408663 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000056 -0.000032 0.000018 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2860. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2860. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2168 392. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.16D-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 0.000000182 -0.000000061 -0.000000193 2 9 -0.000000537 0.000000247 0.000000261 3 9 -0.000000210 0.000000200 0.000000138 4 8 -0.000000224 0.000000154 -0.000000153 5 1 -0.000000036 0.000000105 -0.000000055 6 7 -0.000000520 0.000000409 -0.000000353 7 7 -0.000000459 0.000000318 -0.000000232 8 7 -0.000000369 0.000000305 -0.000000247 9 7 0.000000184 -0.000000108 0.000000028 10 7 0.000000844 -0.000000569 0.000000348 11 6 -0.000000512 0.000000389 -0.000000354 12 6 -0.000000304 0.000000271 -0.000000389 13 6 -0.000000202 0.000000188 -0.000000265 14 6 -0.000000075 0.000000016 -0.000000019 15 6 -0.000000363 0.000000292 0.000000008 16 6 -0.000000395 0.000000172 0.000000091 17 6 -0.000000484 0.000000152 0.000000180 18 6 -0.000000539 0.000000232 0.000000277 19 6 -0.000000408 0.000000172 0.000000266 20 6 -0.000000476 0.000000062 0.000000039 21 6 -0.000000069 0.000000047 -0.000000007 22 6 0.000000073 -0.000000013 -0.000000069 23 6 0.000000291 -0.000000160 0.000000005 24 6 0.000000302 -0.000000179 -0.000000056 25 6 0.000000432 -0.000000280 0.000000109 26 6 0.000000549 -0.000000336 0.000000079 27 6 0.000000682 -0.000000393 0.000000123 28 6 0.000000634 -0.000000395 0.000000254 29 6 0.000000500 -0.000000390 0.000000244 30 6 0.000000401 -0.000000238 0.000000195 31 6 0.000000810 -0.000000565 0.000000128 32 1 -0.000000655 0.000000473 -0.000000305 33 1 -0.000000260 0.000000284 -0.000000415 34 1 -0.000000327 0.000000209 0.000000033 35 1 -0.000000607 0.000000216 0.000000392 36 1 -0.000000053 0.000000011 0.000000022 37 1 0.000000398 -0.000000187 -0.000000106 38 1 0.000000593 -0.000000308 -0.000000030 39 1 0.000000784 -0.000000447 0.000000060 40 1 0.000000500 -0.000000399 0.000000293 41 1 0.000000295 -0.000000241 0.000000189 42 1 -0.000000223 0.000000166 -0.000000192 43 1 -0.000000146 0.000000179 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000844 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000022 Search for a local minimum. Step number 60 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 60 DE= -1.59D-11 DEPred=-6.09D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00374 0.00474 0.00525 0.00889 Eigenvalues --- 0.01231 0.01474 0.01484 0.01623 0.01737 Eigenvalues --- 0.01758 0.01793 0.01951 0.01986 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02160 0.02168 0.02225 Eigenvalues --- 0.02254 0.02294 0.02324 0.02420 0.02446 Eigenvalues --- 0.02522 0.03707 0.04599 0.04833 0.05510 Eigenvalues --- 0.05665 0.06299 0.06498 0.07157 0.07690 Eigenvalues --- 0.07922 0.08003 0.09497 0.12688 0.13209 Eigenvalues --- 0.15381 0.15556 0.15745 0.15952 0.15987 Eigenvalues --- 0.15996 0.16003 0.16008 0.16029 0.16113 Eigenvalues --- 0.16277 0.17190 0.19215 0.19742 0.22032 Eigenvalues --- 0.22780 0.22839 0.23054 0.23495 0.23786 Eigenvalues --- 0.23976 0.24282 0.24496 0.24640 0.24903 Eigenvalues --- 0.25071 0.25124 0.25289 0.25710 0.25811 Eigenvalues --- 0.26264 0.27885 0.31285 0.32791 0.33721 Eigenvalues --- 0.34371 0.34666 0.35017 0.35129 0.35308 Eigenvalues --- 0.35382 0.35404 0.35464 0.35574 0.35687 Eigenvalues --- 0.35949 0.35982 0.36319 0.36797 0.38712 Eigenvalues --- 0.39343 0.39704 0.40491 0.41453 0.41911 Eigenvalues --- 0.42653 0.43068 0.44150 0.44418 0.44923 Eigenvalues --- 0.45267 0.45862 0.46042 0.46125 0.48292 Eigenvalues --- 0.48713 0.49675 0.50622 0.50785 0.51167 Eigenvalues --- 0.52275 0.53187 0.53537 0.54864 0.54978 Eigenvalues --- 0.58750 0.64826 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.31094521D-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= 6.41837575D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003294 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.13491 D63 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08458 0.00000 0.00000 0.00005 0.00005 -3.08453 D80 0.05679 0.00000 0.00000 0.00005 0.00005 0.05685 D81 0.06740 0.00000 0.00000 0.00005 0.00005 0.06746 D82 -3.07440 0.00000 0.00000 0.00005 0.00005 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.292233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324019 7.730575 2 9 0 -0.344253 7.440159 1.384535 3 9 0 2.915355 10.184018 4.809391 4 8 0 2.686183 5.923225 5.016099 5 1 0 1.735407 5.738938 4.989466 6 7 0 5.236106 6.059180 1.637512 7 7 0 4.965884 8.136660 2.516512 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245780 7.410731 1.445527 12 6 0 4.924330 5.954573 2.918372 13 6 0 4.394760 7.545817 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089123 16 6 0 1.182031 7.417226 3.178971 17 6 0 0.432389 8.130340 2.249845 18 6 0 0.407833 9.530790 2.237804 19 6 0 1.238044 10.189714 3.119850 20 6 0 2.024338 9.510129 4.007810 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745900 5.482402 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077572 6.425056 12.172560 27 6 0 0.734532 6.900029 13.431553 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762319 9.173458 12.570017 30 6 0 1.104880 8.688511 11.315136 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470910 7.871226 0.493522 33 1 0 4.804867 5.041985 3.483010 34 1 0 1.166300 6.335716 3.134648 35 1 0 -0.299557 10.040785 1.586732 36 1 0 2.528202 8.913195 6.597673 37 1 0 1.592149 4.604222 9.982735 38 1 0 1.201867 5.356305 12.037509 39 1 0 0.591744 6.210781 14.256196 40 1 0 0.638831 10.238800 12.729909 41 1 0 1.251184 9.371924 10.487408 42 1 0 4.648196 8.594786 4.955047 43 1 0 4.966107 6.936345 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754260 5.697455 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722346 8 N 5.319718 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703121 4.777766 4.227817 4.255529 10 N 9.385756 14.711368 11.616471 11.772659 11.665332 11 C 7.298890 5.590444 4.943439 4.638232 5.260905 12 C 5.576995 5.684856 5.049766 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649359 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717024 4.213529 2.887283 2.982584 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706611 10.928564 8.468973 7.352170 7.245712 27 C 6.088151 12.107277 9.480626 8.693846 8.580135 28 C 6.798244 12.317179 9.330747 9.185171 9.089407 29 C 6.343470 11.372943 8.116903 8.445528 8.378996 30 C 5.031726 10.113121 6.916581 7.058696 7.007970 31 C 8.225624 13.629194 10.574158 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222069 33 H 5.002718 6.055433 5.636492 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227742 3.386185 3.645649 37 H 2.435641 9.258576 7.723244 5.253965 5.122581 38 H 4.416056 10.964433 8.859376 7.198944 7.078558 39 H 6.773700 12.964070 10.508468 9.478858 9.348950 40 H 7.177346 11.726737 8.241370 9.072966 9.020294 41 H 4.984250 9.441368 5.972340 6.624799 6.607604 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991169 4.689112 12.124309 16 C 4.544877 3.908194 3.598614 5.629369 12.991934 17 C 5.266911 4.541336 4.596013 6.678351 13.789564 18 C 5.977009 4.774631 5.097620 6.925939 13.765796 19 C 5.936593 4.298353 4.646000 6.192456 12.976790 20 C 5.276629 3.572546 3.634058 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404388 26 C 11.332013 10.549305 9.482360 3.731145 4.842262 27 C 12.651901 11.771649 10.750401 4.874951 3.516312 28 C 13.065180 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946135 10.139627 4.228818 3.520029 30 C 10.846051 9.624328 8.787646 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345251 4.249980 3.708041 5.831785 13.223412 35 H 6.819041 5.675830 6.109615 7.846292 14.431935 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348689 7.728850 38 H 11.177167 10.608845 9.457294 4.089596 5.640516 39 H 13.447091 12.675263 11.606778 5.838269 3.496379 40 H 12.713986 11.289636 10.589198 4.865104 3.502314 41 H 10.255464 8.880319 8.148352 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546573 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035715 4.759309 3.858676 2.409051 18 C 5.341169 5.800969 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860369 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550531 10.032891 8.143133 7.334170 8.308107 27 C 12.817059 11.356728 9.378816 8.593872 9.504050 28 C 13.086505 11.800914 9.638317 8.875975 9.655150 29 C 12.122826 10.992625 8.711873 7.961547 8.634233 30 C 10.779099 9.621240 7.369368 6.586030 7.302405 31 C 14.461245 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764568 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926670 6.569236 5.719339 6.871109 38 H 11.522326 9.867792 8.189736 7.385169 8.449947 39 H 13.682586 12.140148 10.260361 9.483563 10.437560 40 H 12.512364 11.531971 9.160554 8.449956 8.999849 41 H 10.077633 9.080782 6.732683 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350604 25 C 7.919043 8.924041 9.173561 8.481150 7.461417 26 C 9.048754 10.088832 10.430413 9.805609 8.779362 27 C 10.275368 11.253246 11.503376 10.835441 9.863223 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563067 10.378000 10.344466 9.516552 8.661260 30 C 8.235248 9.107321 9.142936 8.332711 7.410633 31 C 11.874681 12.704809 12.722645 11.944649 11.101135 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342711 5.493377 6.405764 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577653 9.255141 8.855637 7.743026 38 H 9.095135 10.202241 10.681341 10.143363 9.077818 39 H 11.158353 12.159875 12.469885 11.843472 10.861282 40 H 9.973804 10.692051 10.518504 9.628848 8.861468 41 H 7.565638 8.370747 8.294122 7.412818 6.527026 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250813 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128258 43 H 2.765434 3.474372 5.223348 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811921 14.033680 13.027217 11.697757 33 H 9.555831 10.908413 11.468518 10.769631 9.398365 34 H 9.038789 10.321392 10.698952 9.861144 8.512333 35 H 11.270747 12.297702 12.211105 11.068532 9.921842 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339639 9.488948 9.597130 8.568703 7.281113 43 H 7.718089 8.967565 9.323443 8.503252 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088310 5.278542 3.877404 0.000000 35 H 13.419808 6.261021 7.391820 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619138 10.759334 7.263582 7.076419 10.179766 38 H 4.588183 12.562372 9.287619 8.956642 11.550644 39 H 2.678195 14.696072 11.626608 11.137080 13.265695 40 H 2.681361 13.367258 11.395959 10.372142 11.184373 41 H 4.606064 10.951527 8.968758 7.955429 9.059482 42 H 10.921241 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516232 10.423514 8.900914 43 H 3.316838 6.057359 7.686065 9.792393 9.029878 41 42 43 41 H 0.000000 42 H 6.538398 0.000000 43 H 6.660011 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697556685 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000046 0.000026 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2927 229. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 0.000000140 -0.000000028 -0.000000101 2 9 -0.000000557 0.000000218 0.000000223 3 9 -0.000000334 0.000000104 0.000000042 4 8 -0.000000118 0.000000106 -0.000000142 5 1 -0.000000155 0.000000098 -0.000000066 6 7 -0.000000454 0.000000384 -0.000000414 7 7 -0.000000451 0.000000342 -0.000000252 8 7 -0.000000309 0.000000261 -0.000000317 9 7 0.000000176 -0.000000110 0.000000023 10 7 0.000000868 -0.000000576 0.000000321 11 6 -0.000000563 0.000000412 -0.000000308 12 6 -0.000000373 0.000000327 -0.000000350 13 6 -0.000000225 0.000000184 -0.000000204 14 6 -0.000000219 0.000000178 -0.000000103 15 6 -0.000000261 0.000000096 0.000000078 16 6 -0.000000351 0.000000190 0.000000086 17 6 -0.000000489 0.000000215 0.000000212 18 6 -0.000000530 0.000000205 0.000000280 19 6 -0.000000463 0.000000198 0.000000257 20 6 -0.000000284 0.000000206 0.000000152 21 6 -0.000000045 0.000000023 -0.000000040 22 6 0.000000085 -0.000000050 -0.000000011 23 6 0.000000327 -0.000000144 -0.000000124 24 6 0.000000314 -0.000000184 0.000000061 25 6 0.000000422 -0.000000248 0.000000054 26 6 0.000000561 -0.000000337 0.000000032 27 6 0.000000655 -0.000000365 0.000000118 28 6 0.000000657 -0.000000436 0.000000197 29 6 0.000000522 -0.000000373 0.000000272 30 6 0.000000416 -0.000000297 0.000000163 31 6 0.000000760 -0.000000528 0.000000225 32 1 -0.000000648 0.000000461 -0.000000320 33 1 -0.000000266 0.000000275 -0.000000402 34 1 -0.000000349 0.000000169 0.000000030 35 1 -0.000000619 0.000000227 0.000000377 36 1 -0.000000079 0.000000037 0.000000046 37 1 0.000000403 -0.000000197 -0.000000115 38 1 0.000000571 -0.000000325 -0.000000034 39 1 0.000000775 -0.000000466 0.000000074 40 1 0.000000507 -0.000000378 0.000000299 41 1 0.000000310 -0.000000225 0.000000187 42 1 -0.000000226 0.000000193 -0.000000195 43 1 -0.000000106 0.000000160 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000014 Search for a local minimum. Step number 61 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 61 DE= 2.50D-11 DEPred=-4.29D-12 R=-5.83D+00 Trust test=-5.83D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00063 0.00376 0.00470 0.00525 0.00892 Eigenvalues --- 0.01233 0.01474 0.01484 0.01623 0.01737 Eigenvalues --- 0.01759 0.01792 0.01951 0.01991 0.02013 Eigenvalues --- 0.02019 0.02053 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02133 0.02160 0.02168 0.02218 Eigenvalues --- 0.02251 0.02294 0.02320 0.02420 0.02446 Eigenvalues --- 0.02522 0.03705 0.04600 0.04832 0.05510 Eigenvalues --- 0.05668 0.06309 0.06512 0.07169 0.07692 Eigenvalues --- 0.07923 0.08003 0.09500 0.12686 0.13219 Eigenvalues --- 0.15385 0.15536 0.15744 0.15952 0.15987 Eigenvalues --- 0.15996 0.16003 0.16007 0.16029 0.16112 Eigenvalues --- 0.16276 0.17171 0.19204 0.19744 0.22034 Eigenvalues --- 0.22779 0.22854 0.23055 0.23491 0.23786 Eigenvalues --- 0.23970 0.24282 0.24497 0.24627 0.24902 Eigenvalues --- 0.25073 0.25125 0.25294 0.25702 0.25810 Eigenvalues --- 0.26279 0.27881 0.31286 0.32784 0.33726 Eigenvalues --- 0.34371 0.34675 0.35016 0.35128 0.35308 Eigenvalues --- 0.35383 0.35404 0.35466 0.35573 0.35682 Eigenvalues --- 0.35949 0.35982 0.36327 0.36812 0.38722 Eigenvalues --- 0.39345 0.39701 0.40507 0.41447 0.41912 Eigenvalues --- 0.42654 0.43065 0.44155 0.44399 0.44923 Eigenvalues --- 0.45259 0.45867 0.46044 0.46125 0.48308 Eigenvalues --- 0.48716 0.49680 0.50625 0.50780 0.51164 Eigenvalues --- 0.52275 0.53201 0.53553 0.54873 0.54990 Eigenvalues --- 0.58763 0.64838 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.03514156D-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= 6.26177675D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004553 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85543 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00007 -0.00007 -3.08460 D80 0.05685 -0.00000 0.00000 -0.00007 -0.00007 0.05677 D81 0.06746 -0.00000 0.00000 -0.00008 -0.00008 0.06738 D82 -3.07435 -0.00000 0.00000 -0.00007 -0.00007 -3.07442 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-7.429311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176989 5.324019 7.730580 2 9 0 -0.344251 7.440120 1.384535 3 9 0 2.915327 10.184019 4.809387 4 8 0 2.686198 5.923224 5.016104 5 1 0 1.735424 5.738928 4.989469 6 7 0 5.236113 6.059205 1.637509 7 7 0 4.965880 8.136682 2.516512 8 7 0 4.761268 7.181214 3.467744 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067839 9.174049 15.990752 11 6 0 5.245780 7.410756 1.445526 12 6 0 4.924338 5.954594 2.918369 13 6 0 4.394760 7.545832 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988124 8.114293 4.089122 16 6 0 1.182033 7.417205 3.178971 17 6 0 0.432383 8.130310 2.249845 18 6 0 0.407812 9.530760 2.237801 19 6 0 1.238016 10.189695 3.119846 20 6 0 2.024318 9.510119 4.007807 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745915 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077492 6.425051 12.172543 27 6 0 0.734453 6.900025 13.431535 28 6 0 0.573811 8.280423 13.638679 29 6 0 0.762401 9.173466 12.570035 30 6 0 1.104960 8.688517 11.315155 31 6 0 0.219769 8.774277 14.936544 32 1 0 5.470906 7.871254 0.493521 33 1 0 4.804880 5.042005 3.483005 34 1 0 1.166313 6.335696 3.134650 35 1 0 -0.299583 10.040747 1.586728 36 1 0 2.528191 8.913195 6.597672 37 1 0 1.592176 4.604220 9.982740 38 1 0 1.201717 5.356294 12.037477 39 1 0 0.591602 6.210773 14.256163 40 1 0 0.638975 10.238813 12.729941 41 1 0 1.251324 9.371934 10.487440 42 1 0 4.648186 8.594804 4.955047 43 1 0 4.966113 6.936365 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857423 5.754250 5.697451 4.235028 4.857267 7 N 6.547938 5.473944 3.695082 4.042809 4.722350 8 N 5.319722 5.520245 3.771517 2.878519 3.681245 9 N 2.616287 7.703123 4.777765 4.227816 4.255531 10 N 9.385757 14.711373 11.616465 11.772659 11.665335 11 C 7.298894 5.590440 4.943435 4.638236 5.260907 12 C 5.577000 5.684845 5.049763 3.067694 3.808562 13 C 4.280506 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479392 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869519 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852296 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982586 23 C 1.704732 8.485613 6.655282 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933669 4.883936 25 C 4.012792 9.845777 7.107443 6.396317 6.323455 26 C 4.706612 10.928533 8.468975 7.352169 7.245701 27 C 6.088152 12.107251 9.480626 8.693845 8.580126 28 C 6.798245 12.317183 9.330743 9.185171 9.089409 29 C 6.343471 11.372976 8.116894 8.445528 8.379009 30 C 5.031727 10.113156 6.916572 7.058697 7.007985 31 C 8.225625 13.629198 10.574153 10.612583 10.509750 32 H 8.349450 5.898800 5.523274 5.657134 6.222073 33 H 5.002723 6.055418 5.636489 2.759665 3.489513 34 H 4.813266 2.562120 4.546799 2.453580 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850260 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435640 9.258575 7.723242 5.253964 5.122581 38 H 4.416057 10.964376 8.859384 7.198943 7.078536 39 H 6.773701 12.964025 10.508471 9.478857 9.348935 40 H 7.177346 11.726792 8.241357 9.072967 9.020314 41 H 4.984250 9.441433 5.972326 6.624801 6.607630 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615690 14.421152 13.568987 7.627486 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585486 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446277 1.448308 4.683714 12.138260 14 C 4.391637 3.432745 2.507556 3.796570 11.413095 15 C 4.558863 3.367586 2.991166 4.689112 12.124309 16 C 4.544869 3.908195 3.598611 5.629371 12.991937 17 C 5.266902 4.541338 4.596010 6.678352 13.789567 18 C 5.977000 4.774632 5.097617 6.925939 13.765797 19 C 5.936586 4.298354 4.645997 6.192456 12.976788 20 C 5.276623 3.572545 3.634056 5.083585 12.168855 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930027 23 C 8.505350 8.025897 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332030 10.549321 9.482379 3.731146 4.842262 27 C 12.651916 11.771662 10.750416 4.874952 3.516312 28 C 13.065181 11.958826 11.054002 5.079759 2.596639 29 C 12.216090 10.946117 10.139611 4.228815 3.520029 30 C 10.846038 9.624310 8.787628 2.840783 4.844833 31 C 14.470648 13.311247 12.437702 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508760 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345244 4.249982 3.708038 5.831788 13.223417 35 H 6.819031 5.675831 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748712 37 H 9.221613 8.922148 7.689553 3.348689 7.728855 38 H 11.177199 10.608876 9.457329 4.089600 5.640515 39 H 13.447115 12.675285 11.606803 5.838270 3.496379 40 H 12.713963 11.289606 10.589170 4.865101 3.502314 41 H 10.255438 8.880285 8.148319 2.475497 5.662667 42 H 4.216750 2.501451 2.055017 4.795846 12.015125 43 H 3.994597 3.239327 2.082121 4.546575 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302747 1.558043 0.000000 15 C 4.253926 3.828356 2.578790 1.575947 0.000000 16 C 4.418021 4.026411 3.610155 2.582516 1.401459 17 C 4.932897 5.035705 4.759308 3.858675 2.409051 18 C 5.341165 5.800960 5.148469 4.392151 2.816230 19 C 5.156357 5.618330 4.455079 3.860368 2.410280 20 C 4.620652 4.715798 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576966 2.583063 3.655375 23 C 8.877001 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016736 6.190188 7.090645 26 C 11.550547 10.032910 8.143153 7.334173 8.308097 27 C 12.817072 11.356745 9.378832 8.593874 9.504042 28 C 13.086504 11.800915 9.638316 8.875974 9.655149 29 C 12.122811 10.992612 8.711854 7.961544 8.634242 30 C 10.779083 9.621226 7.369347 6.586026 7.302415 31 C 14.461243 13.210606 11.012320 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211941 34 H 4.544331 3.783485 3.837948 2.805651 2.179403 35 H 6.139042 6.764559 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569237 5.719339 6.871108 38 H 11.522356 9.867827 8.189773 7.385176 8.449932 39 H 13.682608 12.140174 10.260387 9.483567 10.437547 40 H 12.512337 11.531948 9.160522 8.449950 8.999863 41 H 10.077604 9.080753 6.732644 5.969639 6.562241 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785934 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311474 7.842804 6.713990 24 C 6.612309 7.705744 8.076697 7.444526 6.350603 25 C 7.919043 8.924040 9.173559 8.481148 7.461416 26 C 9.048736 10.088807 10.430388 9.805592 8.779353 27 C 10.275353 11.253224 11.503354 10.835425 9.863214 28 C 10.512876 11.390701 11.470436 10.711317 9.816813 29 C 9.563086 10.378026 10.344489 9.516564 8.661265 30 C 8.235269 9.107349 9.142961 8.332726 7.410640 31 C 11.874684 12.704811 12.722645 11.944646 11.101133 32 H 5.080574 5.342144 5.606371 5.494553 5.187972 33 H 4.342699 5.493364 6.405752 6.273206 5.288761 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889675 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255139 8.855635 7.743024 38 H 9.095102 10.202196 10.681297 10.143334 9.077805 39 H 11.158328 12.159838 12.469849 11.843447 10.861269 40 H 9.973836 10.692094 10.518544 9.628872 8.861478 41 H 7.565678 8.370799 8.294172 7.412850 6.527041 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478333 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251153 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358961 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981652 3.770207 2.428847 30 C 5.122521 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716901 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680932 5.300454 6.650928 7.248803 8.696741 34 H 3.901323 4.644151 6.322354 6.649232 8.022107 35 H 6.056277 7.133890 9.250810 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239174 4.873188 2.723104 2.752475 2.168672 39 H 8.187967 6.904097 5.071018 4.664931 3.412207 40 H 6.967250 6.204136 5.926434 4.637627 3.412122 41 H 4.487495 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936093 7.128257 43 H 2.765435 3.474373 5.223353 5.385124 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561574 13.811932 14.033678 13.027201 11.697742 33 H 9.555852 10.908431 11.468522 10.769620 9.398352 34 H 9.038771 10.321377 10.698955 9.861165 8.512356 35 H 11.270717 12.297675 12.211104 11.068560 9.921872 36 H 6.274917 7.346567 7.334560 6.233368 4.932617 37 H 2.894056 4.230910 5.283694 5.316073 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339660 9.488964 9.597126 8.568677 7.281086 43 H 7.718120 8.967591 9.323444 8.503227 7.176461 31 32 33 34 35 31 C 0.000000 32 H 15.394505 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088314 5.278543 3.877390 0.000000 35 H 13.419808 6.261018 7.391808 4.274613 0.000000 36 H 8.653606 6.856083 5.465398 4.526669 5.863210 37 H 6.619143 10.759337 7.263586 7.076419 10.179764 38 H 4.588182 12.562401 9.287656 8.956608 11.550592 39 H 2.678195 14.696092 11.626636 11.137054 13.265651 40 H 2.681361 13.367231 11.395938 10.372176 11.184423 41 H 4.606064 10.951499 8.968732 7.955470 9.059542 42 H 10.921235 4.594083 3.848875 4.532202 6.157657 43 H 10.699450 5.142672 2.790223 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633443 2.222615 0.000000 39 H 8.349009 4.673789 2.454576 0.000000 40 H 6.552185 6.340690 4.963384 4.307750 0.000000 41 H 4.119603 4.806454 4.304700 4.963008 2.480980 42 H 2.700735 7.109266 8.516274 10.423543 8.900872 43 H 3.316839 6.057360 7.686122 9.792434 9.029835 41 42 43 41 H 0.000000 42 H 6.538347 0.000000 43 H 6.659957 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698878379 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000063 -0.000037 0.000020 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3054 2945. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000184 -0.000000069 -0.000000189 2 9 -0.000000536 0.000000255 0.000000269 3 9 -0.000000250 0.000000163 0.000000102 4 8 -0.000000262 0.000000134 -0.000000158 5 1 0.000000002 0.000000113 -0.000000052 6 7 -0.000000543 0.000000390 -0.000000300 7 7 -0.000000459 0.000000344 -0.000000245 8 7 -0.000000389 0.000000277 -0.000000212 9 7 0.000000175 -0.000000139 0.000000060 10 7 0.000000836 -0.000000568 0.000000351 11 6 -0.000000500 0.000000392 -0.000000369 12 6 -0.000000281 0.000000253 -0.000000436 13 6 -0.000000173 0.000000197 -0.000000274 14 6 -0.000000032 -0.000000051 0.000000018 15 6 -0.000000372 0.000000420 0.000000010 16 6 -0.000000415 0.000000139 0.000000082 17 6 -0.000000517 0.000000050 0.000000132 18 6 -0.000000558 0.000000240 0.000000258 19 6 -0.000000324 0.000000241 0.000000345 20 6 -0.000000458 0.000000071 0.000000052 21 6 -0.000000088 0.000000076 0.000000030 22 6 0.000000073 -0.000000019 -0.000000078 23 6 0.000000282 -0.000000136 0.000000020 24 6 0.000000307 -0.000000170 -0.000000095 25 6 0.000000437 -0.000000294 0.000000105 26 6 0.000000559 -0.000000340 0.000000072 27 6 0.000000698 -0.000000437 0.000000114 28 6 0.000000631 -0.000000379 0.000000256 29 6 0.000000498 -0.000000379 0.000000199 30 6 0.000000390 -0.000000231 0.000000201 31 6 0.000000811 -0.000000557 0.000000154 32 1 -0.000000656 0.000000478 -0.000000305 33 1 -0.000000257 0.000000302 -0.000000422 34 1 -0.000000322 0.000000204 0.000000035 35 1 -0.000000626 0.000000231 0.000000372 36 1 -0.000000047 0.000000001 0.000000005 37 1 0.000000401 -0.000000169 -0.000000116 38 1 0.000000599 -0.000000290 -0.000000024 39 1 0.000000790 -0.000000446 0.000000062 40 1 0.000000493 -0.000000401 0.000000292 41 1 0.000000287 -0.000000250 0.000000197 42 1 -0.000000223 0.000000166 -0.000000192 43 1 -0.000000164 0.000000187 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000836 RMS 0.000000330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000033 Search for a local minimum. Step number 62 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 62 DE= -1.09D-11 DEPred=-7.43D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00068 0.00365 0.00473 0.00524 0.00888 Eigenvalues --- 0.01229 0.01474 0.01486 0.01623 0.01737 Eigenvalues --- 0.01759 0.01795 0.01951 0.01984 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02138 0.02160 0.02168 0.02229 Eigenvalues --- 0.02257 0.02297 0.02327 0.02420 0.02446 Eigenvalues --- 0.02522 0.03710 0.04598 0.04834 0.05509 Eigenvalues --- 0.05666 0.06292 0.06504 0.07151 0.07683 Eigenvalues --- 0.07916 0.08003 0.09499 0.12686 0.13198 Eigenvalues --- 0.15374 0.15544 0.15744 0.15948 0.15987 Eigenvalues --- 0.15996 0.16003 0.16008 0.16028 0.16112 Eigenvalues --- 0.16278 0.17188 0.19201 0.19758 0.22032 Eigenvalues --- 0.22778 0.22838 0.23052 0.23492 0.23787 Eigenvalues --- 0.23973 0.24282 0.24498 0.24631 0.24902 Eigenvalues --- 0.25071 0.25124 0.25289 0.25714 0.25811 Eigenvalues --- 0.26265 0.27875 0.31289 0.32778 0.33716 Eigenvalues --- 0.34373 0.34665 0.35013 0.35128 0.35306 Eigenvalues --- 0.35382 0.35405 0.35464 0.35574 0.35685 Eigenvalues --- 0.35948 0.35983 0.36329 0.36802 0.38712 Eigenvalues --- 0.39331 0.39693 0.40525 0.41437 0.41912 Eigenvalues --- 0.42643 0.43118 0.44143 0.44397 0.44921 Eigenvalues --- 0.45266 0.45865 0.46045 0.46133 0.48279 Eigenvalues --- 0.48714 0.49649 0.50619 0.50773 0.51163 Eigenvalues --- 0.52279 0.53170 0.53527 0.54867 0.54985 Eigenvalues --- 0.58749 0.64823 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.78306021D-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: 0.36048 0.63952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002928 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 3.38794 0.00000 0.00000 -0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 -0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 0.00000 -0.00000 1.83184 A22 1.94659 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.385201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176978 5.324019 7.730577 2 9 0 -0.344253 7.440146 1.384536 3 9 0 2.915346 10.184018 4.809389 4 8 0 2.686189 5.923225 5.016101 5 1 0 1.735414 5.738935 4.989468 6 7 0 5.236109 6.059188 1.637511 7 7 0 4.965882 8.136667 2.516511 8 7 0 4.761267 7.181201 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174045 15.990752 11 6 0 5.245779 7.410739 1.445526 12 6 0 4.924333 5.954580 2.918371 13 6 0 4.394760 7.545823 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114300 4.089123 16 6 0 1.182032 7.417219 3.178972 17 6 0 0.432386 8.130329 2.249846 18 6 0 0.407825 9.530780 2.237804 19 6 0 1.238034 10.189708 3.119849 20 6 0 2.024331 9.510126 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745906 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077543 6.425054 12.172554 27 6 0 0.734503 6.900027 13.431546 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762348 9.173461 12.570023 30 6 0 1.104909 8.688513 11.315143 31 6 0 0.219766 8.774274 14.936543 32 1 0 5.470907 7.871234 0.493521 33 1 0 4.804873 5.041992 3.483009 34 1 0 1.166304 6.335709 3.134650 35 1 0 -0.299567 10.040772 1.586732 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592159 4.604221 9.982737 38 1 0 1.201813 5.356301 12.037498 39 1 0 0.591693 6.210778 14.256184 40 1 0 0.638882 10.238805 12.729920 41 1 0 1.251234 9.371928 10.487419 42 1 0 4.648193 8.594793 4.955046 43 1 0 4.966110 6.936353 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576997 5.684853 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928551 8.468974 7.352169 7.245708 27 C 6.088152 12.107266 9.480626 8.693845 8.580131 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372953 8.116900 8.445528 8.379000 30 C 5.031726 10.113132 6.916578 7.058697 7.007975 31 C 8.225624 13.629193 10.574157 10.612583 10.509747 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002720 6.055430 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964411 8.859379 7.198943 7.078550 39 H 6.773700 12.964052 10.508469 9.478857 9.348944 40 H 7.177346 11.726755 8.241365 9.072966 9.020301 41 H 4.984250 9.441390 5.972335 6.624800 6.607613 42 H 4.950599 6.245500 2.355762 3.315187 4.079386 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689111 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266909 4.541336 4.596012 6.678351 13.789564 18 C 5.977008 4.774632 5.097620 6.925938 13.765795 19 C 5.936592 4.298353 4.645999 6.192456 12.976788 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792434 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404388 26 C 11.332019 10.549311 9.482367 3.731145 4.842262 27 C 12.651907 11.771654 10.750407 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216098 10.946129 10.139622 4.228817 3.520029 30 C 10.846047 9.624322 8.787640 2.840785 4.844833 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675831 6.109614 7.846291 14.431934 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177178 10.608856 9.457306 4.089598 5.640515 39 H 13.447100 12.675271 11.606787 5.838269 3.496379 40 H 12.713978 11.289626 10.589188 4.865103 3.502314 41 H 10.255455 8.880307 8.148341 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816436 25 C 10.440076 9.061154 7.016736 6.190188 7.090644 26 C 11.550537 10.032898 8.143140 7.334171 8.308103 27 C 12.817064 11.356734 9.378822 8.593872 9.504047 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122821 10.992620 8.711866 7.961546 8.634236 30 C 10.779094 9.621236 7.369361 6.586029 7.302408 31 C 14.461245 13.210606 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926671 6.569236 5.719339 6.871108 38 H 11.522337 9.867804 8.189749 7.385171 8.449941 39 H 13.682594 12.140157 10.260371 9.483565 10.437555 40 H 12.512355 11.531963 9.160543 8.449954 8.999854 41 H 10.077623 9.080772 6.732670 5.969643 6.562228 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842806 6.713990 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461416 26 C 9.048747 10.088821 10.430403 9.805602 8.779358 27 C 10.275361 11.253237 11.503367 10.835435 9.863219 28 C 10.512873 11.390699 11.470435 10.711318 9.816814 29 C 9.563073 10.378008 10.344473 9.516555 8.661262 30 C 8.235254 9.107330 9.142944 8.332715 7.410635 31 C 11.874681 12.704809 12.722643 11.944647 11.101134 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342709 5.493375 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095122 10.202224 10.681324 10.143352 9.077813 39 H 11.158343 12.159860 12.469871 11.843462 10.861277 40 H 9.973814 10.692065 10.518517 9.628856 8.861471 41 H 7.565651 8.370764 8.294138 7.412829 6.527031 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420408 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250811 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187965 6.904095 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561564 13.811925 14.033680 13.027211 11.697752 33 H 9.555838 10.908419 11.468520 10.769627 9.398360 34 H 9.038782 10.321385 10.698952 9.861150 8.512340 35 H 11.270735 12.297691 12.211103 11.068540 9.921851 36 H 6.274914 7.346565 7.334562 6.233373 4.932622 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339648 9.488954 9.597130 8.568694 7.281104 43 H 7.718101 8.967575 9.323444 8.503244 7.176479 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419806 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759335 7.263583 7.076419 10.179765 38 H 4.588183 12.562383 9.287632 8.956629 11.550624 39 H 2.678195 14.696079 11.626618 11.137069 13.265678 40 H 2.681361 13.367249 11.395952 10.372153 11.184389 41 H 4.606064 10.951517 8.968749 7.955442 9.059502 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349007 4.673790 2.454577 0.000000 40 H 6.552192 6.340686 4.963384 4.307750 0.000000 41 H 4.119612 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516248 10.423525 8.900900 43 H 3.316838 6.057360 7.686086 9.792408 9.029863 41 42 43 41 H 0.000000 42 H 6.538381 0.000000 43 H 6.659992 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698128956 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000041 0.000024 -0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3428 2720. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1987. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 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 0.000000152 -0.000000047 -0.000000126 2 9 -0.000000551 0.000000232 0.000000241 3 9 -0.000000305 0.000000130 0.000000059 4 8 -0.000000137 0.000000120 -0.000000146 5 1 -0.000000136 0.000000095 -0.000000061 6 7 -0.000000481 0.000000391 -0.000000391 7 7 -0.000000457 0.000000337 -0.000000251 8 7 -0.000000333 0.000000271 -0.000000277 9 7 0.000000180 -0.000000122 0.000000040 10 7 0.000000863 -0.000000585 0.000000301 11 6 -0.000000540 0.000000402 -0.000000322 12 6 -0.000000347 0.000000312 -0.000000375 13 6 -0.000000206 0.000000191 -0.000000226 14 6 -0.000000171 0.000000122 -0.000000087 15 6 -0.000000297 0.000000168 0.000000047 16 6 -0.000000362 0.000000174 0.000000096 17 6 -0.000000488 0.000000204 0.000000195 18 6 -0.000000529 0.000000216 0.000000287 19 6 -0.000000455 0.000000187 0.000000244 20 6 -0.000000337 0.000000166 0.000000132 21 6 -0.000000054 0.000000039 -0.000000018 22 6 0.000000083 -0.000000036 -0.000000026 23 6 0.000000312 -0.000000149 -0.000000078 24 6 0.000000308 -0.000000169 0.000000011 25 6 0.000000428 -0.000000265 0.000000070 26 6 0.000000567 -0.000000332 0.000000023 27 6 0.000000677 -0.000000455 0.000000094 28 6 0.000000655 -0.000000431 0.000000184 29 6 0.000000526 -0.000000338 0.000000193 30 6 0.000000412 -0.000000292 0.000000155 31 6 0.000000745 -0.000000484 0.000000339 32 1 -0.000000651 0.000000464 -0.000000314 33 1 -0.000000264 0.000000275 -0.000000407 34 1 -0.000000339 0.000000179 0.000000028 35 1 -0.000000609 0.000000224 0.000000383 36 1 -0.000000072 0.000000027 0.000000036 37 1 0.000000401 -0.000000189 -0.000000112 38 1 0.000000580 -0.000000316 -0.000000027 39 1 0.000000774 -0.000000467 0.000000090 40 1 0.000000499 -0.000000365 0.000000308 41 1 0.000000303 -0.000000230 0.000000196 42 1 -0.000000227 0.000000186 -0.000000192 43 1 -0.000000118 0.000000164 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000008 Search for a local minimum. Step number 63 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 63 DE= -3.50D-11 DEPred=-1.39D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00066 0.00363 0.00472 0.00525 0.00894 Eigenvalues --- 0.01232 0.01474 0.01485 0.01623 0.01737 Eigenvalues --- 0.01759 0.01792 0.01951 0.01994 0.02014 Eigenvalues --- 0.02019 0.02054 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02160 0.02168 0.02221 Eigenvalues --- 0.02253 0.02295 0.02322 0.02420 0.02446 Eigenvalues --- 0.02522 0.03709 0.04599 0.04833 0.05510 Eigenvalues --- 0.05668 0.06316 0.06509 0.07168 0.07689 Eigenvalues --- 0.07917 0.08003 0.09504 0.12684 0.13207 Eigenvalues --- 0.15391 0.15532 0.15746 0.15950 0.15988 Eigenvalues --- 0.15997 0.16003 0.16007 0.16029 0.16111 Eigenvalues --- 0.16278 0.17185 0.19193 0.19737 0.22035 Eigenvalues --- 0.22776 0.22868 0.23055 0.23491 0.23787 Eigenvalues --- 0.23968 0.24282 0.24496 0.24625 0.24902 Eigenvalues --- 0.25072 0.25123 0.25295 0.25708 0.25811 Eigenvalues --- 0.26288 0.27873 0.31297 0.32790 0.33723 Eigenvalues --- 0.34376 0.34678 0.35014 0.35126 0.35308 Eigenvalues --- 0.35383 0.35404 0.35466 0.35574 0.35681 Eigenvalues --- 0.35950 0.35982 0.36348 0.36814 0.38730 Eigenvalues --- 0.39338 0.39699 0.40492 0.41433 0.41913 Eigenvalues --- 0.42635 0.43102 0.44158 0.44405 0.44924 Eigenvalues --- 0.45246 0.45870 0.46045 0.46129 0.48288 Eigenvalues --- 0.48710 0.49676 0.50635 0.50779 0.51163 Eigenvalues --- 0.52276 0.53194 0.53601 0.54876 0.55011 Eigenvalues --- 0.58774 0.64851 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.72722224D-14. 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= 6.63199861D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000788 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 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1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 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2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31261 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 -0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 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-3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.443071D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176982 5.324019 7.730578 2 9 0 -0.344254 7.440139 1.384537 3 9 0 2.915341 10.184018 4.809388 4 8 0 2.686192 5.923224 5.016102 5 1 0 1.735417 5.738933 4.989468 6 7 0 5.236110 6.059192 1.637510 7 7 0 4.965881 8.136671 2.516510 8 7 0 4.761267 7.181204 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174046 15.990752 11 6 0 5.245779 7.410743 1.445525 12 6 0 4.924335 5.954584 2.918370 13 6 0 4.394761 7.545825 4.820636 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417215 3.178972 17 6 0 0.432384 8.130324 2.249847 18 6 0 0.407821 9.530775 2.237804 19 6 0 1.238029 10.189704 3.119849 20 6 0 2.024328 9.510124 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077529 6.425053 12.172551 27 6 0 0.734489 6.900027 13.431543 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762362 9.173462 12.570026 30 6 0 1.104922 8.688514 11.315146 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470906 7.871239 0.493520 33 1 0 4.804876 5.041995 3.483008 34 1 0 1.166307 6.335706 3.134650 35 1 0 -0.299572 10.040766 1.586732 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592164 4.604221 9.982738 38 1 0 1.201787 5.356299 12.037492 39 1 0 0.591668 6.210777 14.256178 40 1 0 0.638906 10.238807 12.729925 41 1 0 1.251259 9.371929 10.487425 42 1 0 4.648192 8.594796 4.955046 43 1 0 4.966111 6.936356 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754257 5.697453 4.235026 4.857267 7 N 6.547936 5.473943 3.695082 4.042806 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616468 11.772659 11.665333 11 C 7.298892 5.590443 4.943437 4.638234 5.260905 12 C 5.576998 5.684852 5.049765 3.067693 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107445 6.396317 6.323454 26 C 4.706612 10.928545 8.468975 7.352169 7.245706 27 C 6.088152 12.107261 9.480626 8.693845 8.580130 28 C 6.798244 12.317178 9.330745 9.185171 9.089407 29 C 6.343471 11.372958 8.116899 8.445528 8.379002 30 C 5.031726 10.113137 6.916576 7.058697 7.007978 31 C 8.225624 13.629193 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523276 5.657131 6.222070 33 H 5.002721 6.055428 5.636491 2.759667 3.489516 34 H 4.813265 2.562121 4.546799 2.453580 2.029870 35 H 8.131903 2.608857 4.554306 6.134290 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258574 7.723243 5.253964 5.122580 38 H 4.416057 10.964400 8.859380 7.198943 7.078546 39 H 6.773701 12.964043 10.508470 9.478857 9.348942 40 H 7.177346 11.726763 8.241363 9.072966 9.020304 41 H 4.984250 9.441400 5.972333 6.624800 6.607617 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904147 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558866 3.367585 2.991168 4.689111 12.124308 16 C 4.544874 3.908194 3.598613 5.629369 12.991933 17 C 5.266908 4.541337 4.596012 6.678350 13.789563 18 C 5.977007 4.774632 5.097619 6.925937 13.765794 19 C 5.936591 4.298353 4.645999 6.192455 12.976787 20 C 5.276627 3.572545 3.634057 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332022 10.549314 9.482371 3.731145 4.842262 27 C 12.651909 11.771657 10.750410 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216096 10.946126 10.139619 4.228817 3.520029 30 C 10.846044 9.624319 8.787637 2.840784 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345249 4.249981 3.708040 5.831785 13.223413 35 H 6.819038 5.675831 6.109614 7.846290 14.431933 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922148 7.689552 3.348689 7.728853 38 H 11.177184 10.608862 9.457313 4.089598 5.640515 39 H 13.447104 12.675275 11.606791 5.838269 3.496379 40 H 12.713974 11.289621 10.589183 4.865102 3.502314 41 H 10.255450 8.880302 8.148335 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828361 2.578790 1.575948 0.000000 16 C 4.418022 4.026417 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800966 5.148469 4.392152 2.816230 19 C 5.156359 5.618335 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076757 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550540 10.032901 8.143144 7.334172 8.308101 27 C 12.817067 11.356737 9.378825 8.593873 9.504045 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122818 10.992618 8.711863 7.961546 8.634237 30 C 10.779091 9.621233 7.369357 6.586028 7.302409 31 C 14.461245 13.210606 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211947 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764565 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522342 9.867811 8.189756 7.385173 8.449938 39 H 13.682598 12.140162 10.260376 9.483565 10.437552 40 H 12.512350 11.531959 9.160537 8.449953 8.999856 41 H 10.077618 9.080767 6.732663 5.969642 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612308 7.705743 8.076697 7.444526 6.350603 25 C 7.919042 8.924039 9.173558 8.481148 7.461416 26 C 9.048743 10.088816 10.430398 9.805599 8.779357 27 C 10.275358 11.253232 11.503362 10.835431 9.863218 28 C 10.512873 11.390698 11.470434 10.711317 9.816813 29 C 9.563075 10.378012 10.344476 9.516557 8.661262 30 C 8.235257 9.107334 9.142947 8.332718 7.410636 31 C 11.874681 12.704808 12.722643 11.944646 11.101133 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342708 5.493373 6.405760 6.273212 5.288765 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705107 37 H 7.373762 8.577651 9.255139 8.855636 7.743025 38 H 9.095116 10.202215 10.681316 10.143346 9.077811 39 H 11.158338 12.159853 12.469864 11.843457 10.861274 40 H 9.973819 10.692072 10.518523 9.628859 8.861472 41 H 7.565658 8.370772 8.294146 7.412834 6.527033 42 H 4.068832 5.030593 5.122519 4.188185 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223351 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811927 14.033680 13.027209 11.697749 33 H 9.555842 10.908422 11.468521 10.769626 9.398358 34 H 9.038778 10.321382 10.698952 9.861153 8.512343 35 H 11.270729 12.297686 12.211102 11.068544 9.921856 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339652 9.488958 9.597129 8.568690 7.281100 43 H 7.718107 8.967580 9.323445 8.503240 7.176475 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877400 0.000000 35 H 13.419805 6.261020 7.391817 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263584 7.076418 10.179764 38 H 4.588183 12.562388 9.287639 8.956622 11.550614 39 H 2.678195 14.696083 11.626623 11.137064 13.265669 40 H 2.681361 13.367244 11.395948 10.372158 11.184396 41 H 4.606064 10.951513 8.968745 7.955449 9.059512 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516255 10.423531 8.900893 43 H 3.316838 6.057360 7.686096 9.792416 9.029856 41 42 43 41 H 0.000000 42 H 6.538372 0.000000 43 H 6.659983 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698253447 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000011 -0.000006 0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 4 cycles NFock= 4 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 0.000000156 -0.000000047 -0.000000139 2 9 -0.000000531 0.000000250 0.000000262 3 9 -0.000000245 0.000000178 0.000000109 4 8 -0.000000158 0.000000134 -0.000000144 5 1 -0.000000115 0.000000095 -0.000000061 6 7 -0.000000484 0.000000382 -0.000000398 7 7 -0.000000457 0.000000310 -0.000000240 8 7 -0.000000339 0.000000290 -0.000000285 9 7 0.000000184 -0.000000109 0.000000028 10 7 0.000000856 -0.000000579 0.000000319 11 6 -0.000000539 0.000000422 -0.000000317 12 6 -0.000000344 0.000000314 -0.000000355 13 6 -0.000000204 0.000000181 -0.000000239 14 6 -0.000000154 0.000000117 -0.000000071 15 6 -0.000000322 0.000000121 0.000000032 16 6 -0.000000381 0.000000208 0.000000073 17 6 -0.000000468 0.000000206 0.000000218 18 6 -0.000000539 0.000000159 0.000000276 19 6 -0.000000481 0.000000239 0.000000206 20 6 -0.000000381 0.000000100 0.000000111 21 6 -0.000000054 0.000000030 -0.000000026 22 6 0.000000084 -0.000000030 -0.000000041 23 6 0.000000310 -0.000000167 -0.000000072 24 6 0.000000308 -0.000000168 -0.000000004 25 6 0.000000428 -0.000000268 0.000000085 26 6 0.000000555 -0.000000331 0.000000079 27 6 0.000000672 -0.000000350 0.000000120 28 6 0.000000648 -0.000000426 0.000000213 29 6 0.000000501 -0.000000400 0.000000279 30 6 0.000000397 -0.000000256 0.000000189 31 6 0.000000793 -0.000000548 0.000000167 32 1 -0.000000650 0.000000465 -0.000000317 33 1 -0.000000264 0.000000273 -0.000000408 34 1 -0.000000335 0.000000196 0.000000033 35 1 -0.000000602 0.000000224 0.000000392 36 1 -0.000000069 0.000000025 0.000000036 37 1 0.000000399 -0.000000195 -0.000000107 38 1 0.000000590 -0.000000320 -0.000000032 39 1 0.000000786 -0.000000454 0.000000064 40 1 0.000000498 -0.000000390 0.000000292 41 1 0.000000298 -0.000000231 0.000000184 42 1 -0.000000224 0.000000182 -0.000000192 43 1 -0.000000124 0.000000169 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000015 Search for a local minimum. Step number 64 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 64 Trust test= 0.00D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00067 0.00371 0.00473 0.00524 0.00889 Eigenvalues --- 0.01229 0.01474 0.01485 0.01623 0.01737 Eigenvalues --- 0.01759 0.01794 0.01951 0.01985 0.02012 Eigenvalues --- 0.02019 0.02054 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02160 0.02168 0.02226 Eigenvalues --- 0.02254 0.02295 0.02325 0.02420 0.02446 Eigenvalues --- 0.02520 0.03712 0.04599 0.04834 0.05509 Eigenvalues --- 0.05667 0.06297 0.06500 0.07157 0.07690 Eigenvalues --- 0.07914 0.08003 0.09498 0.12686 0.13214 Eigenvalues --- 0.15376 0.15539 0.15741 0.15945 0.15987 Eigenvalues --- 0.15996 0.16003 0.16008 0.16028 0.16114 Eigenvalues --- 0.16275 0.17195 0.19202 0.19729 0.22032 Eigenvalues --- 0.22771 0.22843 0.23053 0.23484 0.23787 Eigenvalues --- 0.23971 0.24284 0.24496 0.24618 0.24903 Eigenvalues --- 0.25071 0.25122 0.25296 0.25713 0.25811 Eigenvalues --- 0.26271 0.27875 0.31289 0.32776 0.33719 Eigenvalues --- 0.34375 0.34668 0.35015 0.35129 0.35307 Eigenvalues --- 0.35383 0.35405 0.35466 0.35574 0.35686 Eigenvalues --- 0.35950 0.35982 0.36330 0.36804 0.38717 Eigenvalues --- 0.39321 0.39696 0.40512 0.41426 0.41913 Eigenvalues --- 0.42656 0.43074 0.44148 0.44387 0.44924 Eigenvalues --- 0.45257 0.45867 0.46045 0.46131 0.48260 Eigenvalues --- 0.48713 0.49664 0.50629 0.50787 0.51162 Eigenvalues --- 0.52275 0.53195 0.53548 0.54870 0.54998 Eigenvalues --- 0.58753 0.64820 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.47513331D-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= 6.71585600D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002796 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 -0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.011409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324019 7.730575 2 9 0 -0.344252 7.440162 1.384533 3 9 0 2.915356 10.184018 4.809391 4 8 0 2.686181 5.923225 5.016099 5 1 0 1.735405 5.738939 4.989466 6 7 0 5.236105 6.059179 1.637513 7 7 0 4.965885 8.136658 2.516513 8 7 0 4.761265 7.181193 3.467746 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410729 1.445528 12 6 0 4.924328 5.954572 2.918373 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182032 7.417227 3.178970 17 6 0 0.432390 8.130342 2.249844 18 6 0 0.407835 9.530792 2.237802 19 6 0 1.238046 10.189716 3.119849 20 6 0 2.024339 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183978 7.111989 7.598934 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077579 6.425056 12.172562 27 6 0 0.734539 6.900029 13.431555 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762313 9.173457 12.570016 30 6 0 1.104874 8.688511 11.315135 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470912 7.871224 0.493523 33 1 0 4.804864 5.041984 3.483010 34 1 0 1.166300 6.335718 3.134647 35 1 0 -0.299553 10.040788 1.586730 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592147 4.604222 9.982734 38 1 0 1.201879 5.356306 12.037512 39 1 0 0.591757 6.210781 14.256199 40 1 0 0.638820 10.238799 12.729907 41 1 0 1.251173 9.371924 10.487406 42 1 0 4.648196 8.594785 4.955048 43 1 0 4.966105 6.936344 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697455 4.235026 4.857267 7 N 6.547934 5.473942 3.695084 4.042805 4.722346 8 N 5.319717 5.520249 3.771519 2.878517 3.681244 9 N 2.616287 7.703123 4.777766 4.227816 4.255529 10 N 9.385755 14.711370 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576994 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933668 4.883936 25 C 4.012792 9.845779 7.107445 6.396317 6.323454 26 C 4.706611 10.928569 8.468973 7.352169 7.245714 27 C 6.088151 12.107282 9.480625 8.693845 8.580136 28 C 6.798244 12.317182 9.330747 9.185171 9.089407 29 C 6.343470 11.372943 8.116904 8.445527 8.378996 30 C 5.031726 10.113121 6.916581 7.058696 7.007970 31 C 8.225624 13.629196 10.574158 10.612582 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453579 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964440 8.859375 7.198943 7.078560 39 H 6.773700 12.964076 10.508468 9.478857 9.348952 40 H 7.177345 11.726735 8.241371 9.072965 9.020292 41 H 4.984250 9.441365 5.972341 6.624799 6.607602 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598613 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789566 18 C 5.977009 4.774631 5.097620 6.925940 13.765798 19 C 5.936593 4.298354 4.646000 6.192457 12.976792 20 C 5.276629 3.572546 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883872 4.869693 1.343314 8.930028 23 C 8.505344 8.025893 6.844113 2.312913 7.792433 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332011 10.549303 9.482358 3.731144 4.842262 27 C 12.651899 11.771648 10.750399 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216103 10.946136 10.139628 4.228818 3.520029 30 C 10.846052 9.624329 8.787647 2.840786 4.844833 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345250 4.249980 3.708040 5.831786 13.223414 35 H 6.819040 5.675830 6.109614 7.846293 14.431938 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689549 3.348689 7.728849 38 H 11.177164 10.608842 9.457290 4.089596 5.640516 39 H 13.447088 12.675260 11.606775 5.838268 3.496379 40 H 12.713987 11.289638 10.589200 4.865104 3.502313 41 H 10.255465 8.880321 8.148354 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860369 2.410280 20 C 4.620656 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550529 10.032889 8.143130 7.334170 8.308108 27 C 12.817058 11.356726 9.378814 8.593871 9.504052 28 C 13.086505 11.800913 9.638316 8.875975 9.655150 29 C 12.122827 10.992625 8.711873 7.961548 8.634234 30 C 10.779100 9.621241 7.369369 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522323 9.867788 8.189732 7.385168 8.449949 39 H 13.682584 12.140145 10.260358 9.483563 10.437562 40 H 12.512365 11.531973 9.160556 8.449957 8.999849 41 H 10.077635 9.080783 6.732686 5.969646 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173563 8.481152 7.461418 26 C 9.048757 10.088835 10.430417 9.805612 8.779363 27 C 10.275371 11.253250 11.503380 10.835444 9.863224 28 C 10.512875 11.390702 11.470439 10.711322 9.816816 29 C 9.563067 10.378000 10.344466 9.516552 8.661261 30 C 8.235248 9.107321 9.142936 8.332711 7.410633 31 C 11.874683 12.704811 12.722647 11.944651 11.101136 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342711 5.493376 6.405763 6.273215 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373765 8.577654 9.255143 8.855638 7.743026 38 H 9.095139 10.202246 10.681346 10.143366 9.077820 39 H 11.158357 12.159879 12.469890 11.843475 10.861283 40 H 9.973803 10.692050 10.518502 9.628847 8.861468 41 H 7.565636 8.370744 8.294119 7.412817 6.527025 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644150 6.322355 6.649232 8.022106 35 H 6.056277 7.133890 9.250815 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133695 5.936092 7.128257 43 H 2.765434 3.474371 5.223347 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033680 13.027218 11.697758 33 H 9.555828 10.908410 11.468517 10.769631 9.398365 34 H 9.038792 10.321394 10.698953 9.861144 8.512332 35 H 11.270752 12.297707 12.211107 11.068532 9.921842 36 H 6.274913 7.346564 7.334563 6.233376 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323673 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339637 9.488945 9.597130 8.568704 7.281115 43 H 7.718085 8.967562 9.323442 8.503253 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088311 5.278541 3.877403 0.000000 35 H 13.419811 6.261020 7.391820 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526667 5.863208 37 H 6.619137 10.759333 7.263580 7.076421 10.179768 38 H 4.588183 12.562370 9.287615 8.956647 11.550650 39 H 2.678195 14.696070 11.626605 11.137083 13.265701 40 H 2.681361 13.367259 11.395960 10.372141 11.184371 41 H 4.606064 10.951529 8.968760 7.955427 9.059480 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552197 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516228 10.423511 8.900917 43 H 3.316838 6.057357 7.686059 9.792388 9.029880 41 42 43 41 H 0.000000 42 H 6.538402 0.000000 43 H 6.660014 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697620220 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000038 0.000022 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2311 1868. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2611 1225. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.77D-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 0.000000148 -0.000000041 -0.000000118 2 9 -0.000000567 0.000000211 0.000000215 3 9 -0.000000325 0.000000112 0.000000045 4 8 -0.000000110 0.000000117 -0.000000144 5 1 -0.000000164 0.000000090 -0.000000064 6 7 -0.000000461 0.000000404 -0.000000416 7 7 -0.000000453 0.000000338 -0.000000255 8 7 -0.000000315 0.000000273 -0.000000294 9 7 0.000000184 -0.000000109 0.000000011 10 7 0.000000866 -0.000000579 0.000000314 11 6 -0.000000554 0.000000395 -0.000000316 12 6 -0.000000364 0.000000322 -0.000000360 13 6 -0.000000235 0.000000178 -0.000000214 14 6 -0.000000193 0.000000183 -0.000000105 15 6 -0.000000264 0.000000126 0.000000076 16 6 -0.000000337 0.000000168 0.000000118 17 6 -0.000000496 0.000000257 0.000000194 18 6 -0.000000500 0.000000263 0.000000311 19 6 -0.000000482 0.000000108 0.000000233 20 6 -0.000000320 0.000000214 0.000000127 21 6 -0.000000046 0.000000028 -0.000000052 22 6 0.000000076 -0.000000041 0.000000008 23 6 0.000000319 -0.000000144 -0.000000096 24 6 0.000000306 -0.000000186 0.000000054 25 6 0.000000423 -0.000000249 0.000000066 26 6 0.000000571 -0.000000333 -0.000000001 27 6 0.000000668 -0.000000455 0.000000100 28 6 0.000000656 -0.000000432 0.000000198 29 6 0.000000534 -0.000000325 0.000000200 30 6 0.000000424 -0.000000317 0.000000135 31 6 0.000000737 -0.000000488 0.000000330 32 1 -0.000000651 0.000000461 -0.000000313 33 1 -0.000000265 0.000000269 -0.000000400 34 1 -0.000000348 0.000000164 0.000000025 35 1 -0.000000607 0.000000213 0.000000389 36 1 -0.000000078 0.000000034 0.000000048 37 1 0.000000403 -0.000000199 -0.000000111 38 1 0.000000569 -0.000000323 -0.000000030 39 1 0.000000769 -0.000000472 0.000000094 40 1 0.000000504 -0.000000360 0.000000310 41 1 0.000000310 -0.000000228 0.000000196 42 1 -0.000000225 0.000000190 -0.000000193 43 1 -0.000000106 0.000000160 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 Search for a local minimum. Step number 65 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 65 DE= -8.64D-12 DEPred=-3.01D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00376 0.00469 0.00525 0.00893 Eigenvalues --- 0.01231 0.01474 0.01484 0.01623 0.01737 Eigenvalues --- 0.01759 0.01792 0.01951 0.01991 0.02013 Eigenvalues --- 0.02019 0.02052 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02134 0.02160 0.02168 0.02219 Eigenvalues --- 0.02252 0.02295 0.02321 0.02420 0.02446 Eigenvalues --- 0.02521 0.03712 0.04600 0.04832 0.05510 Eigenvalues --- 0.05670 0.06310 0.06512 0.07170 0.07695 Eigenvalues --- 0.07915 0.08003 0.09501 0.12686 0.13211 Eigenvalues --- 0.15384 0.15522 0.15744 0.15947 0.15988 Eigenvalues --- 0.15997 0.16003 0.16007 0.16028 0.16112 Eigenvalues --- 0.16277 0.17177 0.19201 0.19729 0.22034 Eigenvalues --- 0.22777 0.22859 0.23055 0.23479 0.23786 Eigenvalues --- 0.23968 0.24284 0.24499 0.24612 0.24902 Eigenvalues --- 0.25072 0.25123 0.25301 0.25707 0.25810 Eigenvalues --- 0.26287 0.27872 0.31286 0.32791 0.33724 Eigenvalues --- 0.34374 0.34675 0.35017 0.35128 0.35308 Eigenvalues --- 0.35383 0.35404 0.35466 0.35574 0.35681 Eigenvalues --- 0.35951 0.35980 0.36336 0.36817 0.38725 Eigenvalues --- 0.39325 0.39700 0.40482 0.41422 0.41913 Eigenvalues --- 0.42643 0.43074 0.44151 0.44408 0.44927 Eigenvalues --- 0.45244 0.45864 0.46043 0.46122 0.48266 Eigenvalues --- 0.48719 0.49674 0.50631 0.50783 0.51156 Eigenvalues --- 0.52277 0.53195 0.53547 0.54870 0.55009 Eigenvalues --- 0.58768 0.64835 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.78891677D-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= 6.39883145D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004682 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85543 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 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0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00007 -0.00007 -3.08460 D80 0.05685 -0.00000 0.00000 -0.00007 -0.00007 0.05678 D81 0.06747 -0.00000 0.00000 -0.00008 -0.00008 0.06739 D82 -3.07434 -0.00000 0.00000 -0.00008 -0.00008 -3.07442 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-8.020894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176988 5.324019 7.730580 2 9 0 -0.344251 7.440122 1.384535 3 9 0 2.915328 10.184018 4.809387 4 8 0 2.686197 5.923224 5.016104 5 1 0 1.735423 5.738929 4.989469 6 7 0 5.236113 6.059204 1.637509 7 7 0 4.965880 8.136681 2.516512 8 7 0 4.761267 7.181213 3.467744 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067840 9.174049 15.990752 11 6 0 5.245780 7.410755 1.445526 12 6 0 4.924337 5.954593 2.918369 13 6 0 4.394759 7.545831 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988124 8.114293 4.089122 16 6 0 1.182033 7.417206 3.178971 17 6 0 0.432383 8.130312 2.249845 18 6 0 0.407814 9.530762 2.237801 19 6 0 1.238018 10.189696 3.119846 20 6 0 2.024319 9.510119 4.007807 21 6 0 2.527476 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745914 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077497 6.425051 12.172544 27 6 0 0.734457 6.900025 13.431536 28 6 0 0.573811 8.280423 13.638679 29 6 0 0.762396 9.173465 12.570034 30 6 0 1.104956 8.688517 11.315154 31 6 0 0.219769 8.774277 14.936544 32 1 0 5.470907 7.871253 0.493522 33 1 0 4.804879 5.042004 3.483005 34 1 0 1.166313 6.335697 3.134650 35 1 0 -0.299581 10.040749 1.586728 36 1 0 2.528191 8.913195 6.597672 37 1 0 1.592175 4.604220 9.982740 38 1 0 1.201726 5.356295 12.037479 39 1 0 0.591610 6.210774 14.256165 40 1 0 0.638967 10.238813 12.729939 41 1 0 1.251317 9.371933 10.487439 42 1 0 4.648187 8.594803 4.955047 43 1 0 4.966113 6.936364 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857423 5.754250 5.697451 4.235028 4.857267 7 N 6.547938 5.473943 3.695082 4.042809 4.722350 8 N 5.319722 5.520246 3.771517 2.878519 3.681245 9 N 2.616287 7.703123 4.777765 4.227816 4.255530 10 N 9.385757 14.711373 11.616465 11.772659 11.665335 11 C 7.298894 5.590440 4.943435 4.638236 5.260907 12 C 5.577000 5.684845 5.049763 3.067694 3.808562 13 C 4.280505 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479392 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529972 17 C 6.399796 1.352140 4.115092 4.195606 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852296 2.900118 2.407689 2.686369 22 C 1.792823 6.717026 4.213528 2.887283 2.982586 23 C 1.704732 8.485613 6.655282 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933669 4.883936 25 C 4.012792 9.845778 7.107443 6.396317 6.323455 26 C 4.706612 10.928535 8.468975 7.352169 7.245702 27 C 6.088152 12.107253 9.480626 8.693845 8.580127 28 C 6.798245 12.317183 9.330743 9.185171 9.089409 29 C 6.343471 11.372974 8.116895 8.445528 8.379009 30 C 5.031727 10.113154 6.916573 7.058697 7.007984 31 C 8.225625 13.629198 10.574153 10.612583 10.509750 32 H 8.349450 5.898799 5.523274 5.657134 6.222073 33 H 5.002723 6.055418 5.636489 2.759665 3.489513 34 H 4.813266 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850260 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435640 9.258576 7.723242 5.253964 5.122581 38 H 4.416057 10.964379 8.859383 7.198943 7.078537 39 H 6.773701 12.964028 10.508471 9.478857 9.348936 40 H 7.177346 11.726789 8.241357 9.072967 9.020313 41 H 4.984250 9.441429 5.972327 6.624801 6.607628 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615690 14.421152 13.568987 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585486 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446277 1.448308 4.683714 12.138260 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558863 3.367586 2.991166 4.689112 12.124309 16 C 4.544869 3.908195 3.598611 5.629371 12.991937 17 C 5.266902 4.541337 4.596010 6.678352 13.789567 18 C 5.977001 4.774632 5.097617 6.925939 13.765797 19 C 5.936586 4.298353 4.645997 6.192456 12.976788 20 C 5.276623 3.572545 3.634056 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332030 10.549320 9.482378 3.731146 4.842262 27 C 12.651916 11.771661 10.750415 4.874951 3.516312 28 C 13.065181 11.958826 11.054002 5.079759 2.596639 29 C 12.216091 10.946118 10.139612 4.228816 3.520029 30 C 10.846039 9.624311 8.787629 2.840783 4.844834 31 C 14.470648 13.311247 12.437702 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508760 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345245 4.249982 3.708038 5.831788 13.223417 35 H 6.819031 5.675831 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748712 37 H 9.221613 8.922148 7.689553 3.348689 7.728855 38 H 11.177198 10.608875 9.457327 4.089600 5.640515 39 H 13.447114 12.675284 11.606801 5.838270 3.496379 40 H 12.713964 11.289607 10.589171 4.865101 3.502314 41 H 10.255439 8.880287 8.148320 2.475497 5.662667 42 H 4.216749 2.501451 2.055017 4.795846 12.015125 43 H 3.994597 3.239327 2.082121 4.546574 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828357 2.578790 1.575947 0.000000 16 C 4.418021 4.026411 3.610155 2.582516 1.401459 17 C 4.932897 5.035705 4.759309 3.858676 2.409051 18 C 5.341165 5.800960 5.148469 4.392151 2.816230 19 C 5.156357 5.618330 4.455079 3.860368 2.410280 20 C 4.620652 4.715798 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576966 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016735 6.190188 7.090645 26 C 11.550546 10.032909 8.143151 7.334173 8.308098 27 C 12.817071 11.356744 9.378831 8.593874 9.504043 28 C 13.086504 11.800915 9.638316 8.875975 9.655149 29 C 12.122811 10.992613 8.711855 7.961544 8.634241 30 C 10.779084 9.621227 7.369348 6.586027 7.302414 31 C 14.461243 13.210606 11.012320 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211941 34 H 4.544331 3.783486 3.837948 2.805652 2.179403 35 H 6.139042 6.764559 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569236 5.719339 6.871108 38 H 11.522355 9.867825 8.189771 7.385176 8.449933 39 H 13.682607 12.140172 10.260386 9.483567 10.437548 40 H 12.512338 11.531949 9.160523 8.449950 8.999863 41 H 10.077606 9.080755 6.732646 5.969639 6.562240 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785934 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842804 6.713990 24 C 6.612310 7.705745 8.076698 7.444526 6.350603 25 C 7.919044 8.924040 9.173560 8.481148 7.461416 26 C 9.048738 10.088808 10.430390 9.805593 8.779354 27 C 10.275354 11.253226 11.503355 10.835426 9.863215 28 C 10.512876 11.390701 11.470437 10.711318 9.816813 29 C 9.563085 10.378024 10.344488 9.516564 8.661265 30 C 8.235268 9.107348 9.142960 8.332725 7.410639 31 C 11.874684 12.704812 12.722645 11.944647 11.101133 32 H 5.080574 5.342144 5.606371 5.494553 5.187972 33 H 4.342699 5.493364 6.405753 6.273206 5.288761 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889675 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855636 7.743024 38 H 9.095104 10.202198 10.681300 10.143336 9.077806 39 H 11.158329 12.159840 12.469851 11.843448 10.861270 40 H 9.973834 10.692092 10.518542 9.628871 8.861477 41 H 7.565676 8.370796 8.294169 7.412849 6.527040 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478333 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251153 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358961 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981652 3.770207 2.428847 30 C 5.122521 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680933 5.300454 6.650928 7.248803 8.696741 34 H 3.901323 4.644151 6.322354 6.649232 8.022107 35 H 6.056277 7.133890 9.250811 8.982446 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239174 4.873188 2.723105 2.752475 2.168672 39 H 8.187967 6.904097 5.071018 4.664931 3.412207 40 H 6.967250 6.204136 5.926434 4.637627 3.412122 41 H 4.487496 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906556 6.133696 5.936093 7.128256 43 H 2.765435 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561573 13.811932 14.033678 13.027202 11.697742 33 H 9.555851 10.908430 11.468522 10.769621 9.398353 34 H 9.038772 10.321378 10.698955 9.861164 8.512354 35 H 11.270719 12.297677 12.211105 11.068559 9.921871 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316073 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339659 9.488963 9.597126 8.568678 7.281087 43 H 7.718118 8.967590 9.323444 8.503229 7.176462 31 32 33 34 35 31 C 0.000000 32 H 15.394505 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088314 5.278543 3.877391 0.000000 35 H 13.419808 6.261018 7.391809 4.274613 0.000000 36 H 8.653606 6.856083 5.465398 4.526669 5.863210 37 H 6.619143 10.759337 7.263586 7.076420 10.179765 38 H 4.588183 12.562399 9.287654 8.956610 11.550595 39 H 2.678195 14.696091 11.626635 11.137055 13.265654 40 H 2.681361 13.367232 11.395939 10.372174 11.184420 41 H 4.606064 10.951500 8.968734 7.955468 9.059539 42 H 10.921235 4.594083 3.848875 4.532202 6.157657 43 H 10.699451 5.142672 2.790223 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633442 2.222616 0.000000 39 H 8.349009 4.673789 2.454576 0.000000 40 H 6.552185 6.340690 4.963384 4.307750 0.000000 41 H 4.119604 4.806454 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516271 10.423541 8.900874 43 H 3.316839 6.057360 7.686118 9.792432 9.029838 41 42 43 41 H 0.000000 42 H 6.538350 0.000000 43 H 6.659960 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698762259 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000065 -0.000038 0.000021 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3227. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2641 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000203 -0.000000085 -0.000000262 2 9 -0.000000521 0.000000268 0.000000287 3 9 -0.000000209 0.000000193 0.000000136 4 8 -0.000000268 0.000000153 -0.000000157 5 1 0.000000005 0.000000107 -0.000000052 6 7 -0.000000534 0.000000386 -0.000000339 7 7 -0.000000463 0.000000305 -0.000000227 8 7 -0.000000380 0.000000306 -0.000000242 9 7 0.000000184 -0.000000136 0.000000013 10 7 0.000000841 -0.000000571 0.000000343 11 6 -0.000000503 0.000000413 -0.000000358 12 6 -0.000000292 0.000000269 -0.000000389 13 6 -0.000000183 0.000000195 -0.000000280 14 6 -0.000000035 -0.000000026 0.000000017 15 6 -0.000000409 0.000000369 -0.000000024 16 6 -0.000000414 0.000000178 0.000000077 17 6 -0.000000472 0.000000112 0.000000174 18 6 -0.000000538 0.000000245 0.000000289 19 6 -0.000000376 0.000000125 0.000000284 20 6 -0.000000504 0.000000067 0.000000020 21 6 -0.000000080 0.000000062 0.000000009 22 6 0.000000068 0.000000027 -0.000000068 23 6 0.000000274 -0.000000179 0.000000054 24 6 0.000000308 -0.000000109 -0.000000081 25 6 0.000000430 -0.000000283 0.000000118 26 6 0.000000551 -0.000000336 0.000000092 27 6 0.000000691 -0.000000420 0.000000126 28 6 0.000000637 -0.000000388 0.000000236 29 6 0.000000497 -0.000000385 0.000000214 30 6 0.000000391 -0.000000225 0.000000202 31 6 0.000000806 -0.000000554 0.000000160 32 1 -0.000000656 0.000000474 -0.000000306 33 1 -0.000000257 0.000000292 -0.000000422 34 1 -0.000000321 0.000000219 0.000000036 35 1 -0.000000607 0.000000215 0.000000392 36 1 -0.000000046 -0.000000007 0.000000011 37 1 0.000000394 -0.000000212 -0.000000089 38 1 0.000000600 -0.000000312 -0.000000027 39 1 0.000000788 -0.000000446 0.000000063 40 1 0.000000495 -0.000000402 0.000000295 41 1 0.000000289 -0.000000247 0.000000194 42 1 -0.000000222 0.000000157 -0.000000192 43 1 -0.000000162 0.000000186 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000841 RMS 0.000000330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000032 Search for a local minimum. Step number 66 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 66 DE= 7.73D-12 DEPred=-8.02D-12 R=-9.64D-01 Trust test=-9.64D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00368 0.00473 0.00525 0.00890 Eigenvalues --- 0.01228 0.01474 0.01485 0.01623 0.01737 Eigenvalues --- 0.01759 0.01796 0.01952 0.01984 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02168 0.02229 Eigenvalues --- 0.02257 0.02297 0.02328 0.02420 0.02446 Eigenvalues --- 0.02521 0.03718 0.04599 0.04834 0.05510 Eigenvalues --- 0.05668 0.06294 0.06505 0.07155 0.07689 Eigenvalues --- 0.07910 0.08003 0.09500 0.12687 0.13189 Eigenvalues --- 0.15377 0.15537 0.15744 0.15943 0.15988 Eigenvalues --- 0.15997 0.16003 0.16008 0.16027 0.16112 Eigenvalues --- 0.16280 0.17190 0.19211 0.19744 0.22033 Eigenvalues --- 0.22779 0.22847 0.23055 0.23473 0.23784 Eigenvalues --- 0.23971 0.24284 0.24502 0.24624 0.24903 Eigenvalues --- 0.25070 0.25124 0.25297 0.25722 0.25813 Eigenvalues --- 0.26271 0.27868 0.31288 0.32819 0.33713 Eigenvalues --- 0.34377 0.34664 0.35018 0.35134 0.35308 Eigenvalues --- 0.35382 0.35404 0.35464 0.35575 0.35694 Eigenvalues --- 0.35947 0.35978 0.36331 0.36807 0.38724 Eigenvalues --- 0.39315 0.39694 0.40488 0.41418 0.41915 Eigenvalues --- 0.42655 0.43073 0.44138 0.44413 0.44930 Eigenvalues --- 0.45241 0.45859 0.46042 0.46122 0.48240 Eigenvalues --- 0.48731 0.49652 0.50623 0.50782 0.51188 Eigenvalues --- 0.52285 0.53179 0.53492 0.54863 0.55003 Eigenvalues --- 0.58753 0.64815 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.45673094D-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: 0.41018 0.58982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002760 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 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0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 -0.00000 -0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 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D76 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00001 -0.00000 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 -0.00000 0.00000 0.00509 D79 -3.08460 0.00000 0.00004 -0.00000 0.00004 -3.08456 D80 0.05678 0.00000 0.00004 0.00000 0.00004 0.05682 D81 0.06739 0.00000 0.00005 -0.00000 0.00005 0.06743 D82 -3.07442 0.00000 0.00005 -0.00000 0.00005 -3.07437 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 -0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00001 -0.00000 0.00001 -3.13380 D87 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 -0.00000 0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 -0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 -0.00000 0.00000 -0.00000 3.13550 D94 -0.00423 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.108361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176978 5.324019 7.730577 2 9 0 -0.344254 7.440147 1.384537 3 9 0 2.915346 10.184018 4.809389 4 8 0 2.686189 5.923224 5.016101 5 1 0 1.735414 5.738935 4.989468 6 7 0 5.236108 6.059188 1.637510 7 7 0 4.965882 8.136667 2.516511 8 7 0 4.761267 7.181201 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067845 9.174045 15.990752 11 6 0 5.245779 7.410739 1.445526 12 6 0 4.924333 5.954580 2.918371 13 6 0 4.394760 7.545822 4.820637 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988128 8.114300 4.089123 16 6 0 1.182032 7.417219 3.178972 17 6 0 0.432386 8.130330 2.249846 18 6 0 0.407826 9.530780 2.237804 19 6 0 1.238035 10.189708 3.119849 20 6 0 2.024332 9.510126 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745905 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077544 6.425054 12.172554 27 6 0 0.734504 6.900028 13.431547 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762346 9.173461 12.570023 30 6 0 1.104907 8.688513 11.315142 31 6 0 0.219765 8.774274 14.936543 32 1 0 5.470907 7.871234 0.493520 33 1 0 4.804873 5.041992 3.483008 34 1 0 1.166304 6.335709 3.134650 35 1 0 -0.299566 10.040773 1.586732 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592159 4.604221 9.982737 38 1 0 1.201816 5.356302 12.037498 39 1 0 0.591695 6.210778 14.256184 40 1 0 0.638879 10.238805 12.729919 41 1 0 1.251232 9.371928 10.487419 42 1 0 4.648194 8.594792 4.955046 43 1 0 4.966110 6.936352 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754258 5.697453 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711367 11.616469 11.772659 11.665332 11 C 7.298891 5.590443 4.943437 4.638233 5.260905 12 C 5.576997 5.684853 5.049765 3.067694 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107445 6.396317 6.323454 26 C 4.706612 10.928552 8.468974 7.352169 7.245708 27 C 6.088152 12.107266 9.480626 8.693845 8.580131 28 C 6.798244 12.317178 9.330746 9.185171 9.089407 29 C 6.343471 11.372952 8.116900 8.445528 8.379000 30 C 5.031726 10.113131 6.916578 7.058697 7.007975 31 C 8.225624 13.629193 10.574157 10.612583 10.509747 32 H 8.349447 5.898800 5.523276 5.657131 6.222070 33 H 5.002720 6.055430 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416057 10.964412 8.859379 7.198944 7.078550 39 H 6.773701 12.964053 10.508469 9.478857 9.348945 40 H 7.177346 11.726753 8.241365 9.072966 9.020300 41 H 4.984250 9.441388 5.972335 6.624800 6.607612 42 H 4.950599 6.245501 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615691 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266909 4.541336 4.596012 6.678350 13.789563 18 C 5.977007 4.774631 5.097619 6.925938 13.765794 19 C 5.936591 4.298353 4.645999 6.192455 12.976788 20 C 5.276627 3.572545 3.634058 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392557 2.446184 5.404389 26 C 11.332019 10.549311 9.482367 3.731145 4.842262 27 C 12.651907 11.771654 10.750407 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216098 10.946130 10.139622 4.228817 3.520029 30 C 10.846047 9.624322 8.787640 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223412 35 H 6.819039 5.675830 6.109614 7.846290 14.431933 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177178 10.608856 9.457306 4.089598 5.640516 39 H 13.447100 12.675271 11.606787 5.838269 3.496379 40 H 12.713978 11.289626 10.589189 4.865103 3.502314 41 H 10.255455 8.880308 8.148341 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816436 25 C 10.440077 9.061154 7.016736 6.190188 7.090644 26 C 11.550537 10.032898 8.143140 7.334171 8.308103 27 C 12.817064 11.356734 9.378822 8.593873 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122821 10.992621 8.711867 7.961546 8.634235 30 C 10.779094 9.621236 7.369361 6.586029 7.302408 31 C 14.461245 13.210606 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522337 9.867804 8.189749 7.385171 8.449941 39 H 13.682594 12.140157 10.260371 9.483565 10.437555 40 H 12.512355 11.531964 9.160543 8.449954 8.999853 41 H 10.077624 9.080772 6.732670 5.969643 6.562228 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481148 7.461416 26 C 9.048747 10.088822 10.430403 9.805602 8.779358 27 C 10.275362 11.253237 11.503367 10.835435 9.863219 28 C 10.512873 11.390699 11.470435 10.711318 9.816813 29 C 9.563072 10.378007 10.344472 9.516555 8.661261 30 C 8.235254 9.107329 9.142943 8.332715 7.410635 31 C 11.874681 12.704808 12.722643 11.944647 11.101134 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342709 5.493375 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095123 10.202224 10.681325 10.143352 9.077813 39 H 11.158343 12.159861 12.469871 11.843462 10.861277 40 H 9.973813 10.692064 10.518515 9.628855 8.861470 41 H 7.565650 8.370763 8.294137 7.412828 6.527030 42 H 4.068832 5.030593 5.122519 4.188185 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420408 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901321 4.644149 6.322353 6.649230 8.022105 35 H 6.056276 7.133888 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187965 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561564 13.811925 14.033680 13.027212 11.697752 33 H 9.555838 10.908419 11.468520 10.769628 9.398361 34 H 9.038782 10.321385 10.698952 9.861150 8.512339 35 H 11.270735 12.297691 12.211102 11.068539 9.921850 36 H 6.274914 7.346565 7.334562 6.233373 4.932622 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339647 9.488954 9.597130 8.568695 7.281105 43 H 7.718101 8.967575 9.323444 8.503244 7.176480 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419806 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263583 7.076419 10.179765 38 H 4.588183 12.562382 9.287632 8.956630 11.550624 39 H 2.678195 14.696079 11.626618 11.137070 13.265678 40 H 2.681361 13.367249 11.395952 10.372152 11.184387 41 H 4.606064 10.951518 8.968750 7.955441 9.059500 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552192 6.340686 4.963384 4.307750 0.000000 41 H 4.119612 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516247 10.423525 8.900901 43 H 3.316838 6.057360 7.686085 9.792408 9.029864 41 42 43 41 H 0.000000 42 H 6.538381 0.000000 43 H 6.659993 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698133744 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000038 0.000022 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2165 1868. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000147 -0.000000035 -0.000000108 2 9 -0.000000559 0.000000223 0.000000230 3 9 -0.000000273 0.000000157 0.000000088 4 8 -0.000000143 0.000000133 -0.000000143 5 1 -0.000000130 0.000000093 -0.000000061 6 7 -0.000000477 0.000000412 -0.000000407 7 7 -0.000000456 0.000000330 -0.000000250 8 7 -0.000000331 0.000000286 -0.000000280 9 7 0.000000178 -0.000000087 0.000000041 10 7 0.000000864 -0.000000584 0.000000303 11 6 -0.000000539 0.000000385 -0.000000321 12 6 -0.000000349 0.000000307 -0.000000367 13 6 -0.000000220 0.000000192 -0.000000219 14 6 -0.000000179 0.000000126 -0.000000116 15 6 -0.000000307 0.000000129 0.000000040 16 6 -0.000000343 0.000000185 0.000000116 17 6 -0.000000469 0.000000230 0.000000218 18 6 -0.000000533 0.000000220 0.000000283 19 6 -0.000000475 0.000000185 0.000000220 20 6 -0.000000360 0.000000129 0.000000118 21 6 -0.000000044 0.000000035 -0.000000036 22 6 0.000000084 -0.000000060 -0.000000039 23 6 0.000000314 -0.000000159 -0.000000083 24 6 0.000000308 -0.000000214 0.000000022 25 6 0.000000427 -0.000000266 0.000000069 26 6 0.000000559 -0.000000338 0.000000045 27 6 0.000000667 -0.000000408 0.000000106 28 6 0.000000652 -0.000000431 0.000000196 29 6 0.000000521 -0.000000360 0.000000242 30 6 0.000000411 -0.000000277 0.000000169 31 6 0.000000763 -0.000000509 0.000000270 32 1 -0.000000652 0.000000462 -0.000000308 33 1 -0.000000264 0.000000273 -0.000000406 34 1 -0.000000341 0.000000188 0.000000027 35 1 -0.000000604 0.000000218 0.000000388 36 1 -0.000000073 0.000000038 0.000000042 37 1 0.000000403 -0.000000178 -0.000000119 38 1 0.000000577 -0.000000317 -0.000000030 39 1 0.000000774 -0.000000462 0.000000077 40 1 0.000000504 -0.000000373 0.000000303 41 1 0.000000308 -0.000000224 0.000000187 42 1 -0.000000225 0.000000186 -0.000000192 43 1 -0.000000114 0.000000162 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 67 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 67 DE= -6.37D-12 DEPred=-1.11D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00369 0.00472 0.00525 0.00895 Eigenvalues --- 0.01231 0.01474 0.01484 0.01623 0.01737 Eigenvalues --- 0.01759 0.01793 0.01951 0.01994 0.02014 Eigenvalues --- 0.02019 0.02054 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02134 0.02160 0.02168 0.02222 Eigenvalues --- 0.02252 0.02296 0.02322 0.02420 0.02446 Eigenvalues --- 0.02520 0.03716 0.04601 0.04833 0.05511 Eigenvalues --- 0.05672 0.06315 0.06517 0.07174 0.07695 Eigenvalues --- 0.07915 0.08003 0.09504 0.12685 0.13211 Eigenvalues --- 0.15394 0.15520 0.15746 0.15946 0.15989 Eigenvalues --- 0.15997 0.16003 0.16007 0.16029 0.16111 Eigenvalues --- 0.16279 0.17182 0.19204 0.19748 0.22036 Eigenvalues --- 0.22777 0.22871 0.23057 0.23471 0.23783 Eigenvalues --- 0.23965 0.24285 0.24500 0.24614 0.24902 Eigenvalues --- 0.25073 0.25123 0.25304 0.25714 0.25812 Eigenvalues --- 0.26291 0.27866 0.31295 0.32803 0.33722 Eigenvalues --- 0.34380 0.34684 0.35018 0.35131 0.35309 Eigenvalues --- 0.35383 0.35404 0.35468 0.35574 0.35687 Eigenvalues --- 0.35951 0.35978 0.36365 0.36827 0.38740 Eigenvalues --- 0.39327 0.39699 0.40484 0.41413 0.41915 Eigenvalues --- 0.42663 0.43079 0.44155 0.44418 0.44931 Eigenvalues --- 0.45226 0.45862 0.46045 0.46121 0.48267 Eigenvalues --- 0.48730 0.49679 0.50630 0.50787 0.51170 Eigenvalues --- 0.52280 0.53220 0.53540 0.54868 0.55029 Eigenvalues --- 0.58779 0.64847 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.44733794D-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: 0.72797 0.27203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 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 3.38794 -0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61985 0.00000 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A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 -0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.244072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176981 5.324019 7.730578 2 9 0 -0.344254 7.440140 1.384538 3 9 0 2.915342 10.184018 4.809389 4 8 0 2.686192 5.923224 5.016101 5 1 0 1.735417 5.738933 4.989468 6 7 0 5.236110 6.059192 1.637510 7 7 0 4.965881 8.136670 2.516510 8 7 0 4.761267 7.181204 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067845 9.174046 15.990751 11 6 0 5.245779 7.410743 1.445525 12 6 0 4.924335 5.954583 2.918370 13 6 0 4.394761 7.545825 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178973 17 6 0 0.432384 8.130325 2.249847 18 6 0 0.407821 9.530775 2.237805 19 6 0 1.238030 10.189705 3.119850 20 6 0 2.024328 9.510124 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372284 24 6 0 1.628205 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077531 6.425053 12.172551 27 6 0 0.734491 6.900027 13.431544 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762360 9.173462 12.570025 30 6 0 1.104920 8.688514 11.315145 31 6 0 0.219765 8.774275 14.936543 32 1 0 5.470905 7.871239 0.493520 33 1 0 4.804877 5.041995 3.483008 34 1 0 1.166306 6.335706 3.134651 35 1 0 -0.299572 10.040767 1.586733 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592163 4.604220 9.982737 38 1 0 1.201790 5.356300 12.037493 39 1 0 0.591671 6.210777 14.256179 40 1 0 0.638903 10.238807 12.729924 41 1 0 1.251255 9.371929 10.487424 42 1 0 4.648193 8.594795 4.955046 43 1 0 4.966112 6.936356 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754257 5.697453 4.235026 4.857267 7 N 6.547936 5.473942 3.695082 4.042806 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777765 4.227816 4.255529 10 N 9.385756 14.711366 11.616468 11.772659 11.665333 11 C 7.298892 5.590443 4.943437 4.638234 5.260905 12 C 5.576998 5.684853 5.049765 3.067694 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485612 6.655283 4.478257 4.390329 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928545 8.468975 7.352169 7.245706 27 C 6.088152 12.107260 9.480626 8.693845 8.580130 28 C 6.798245 12.317177 9.330745 9.185171 9.089407 29 C 6.343471 11.372956 8.116899 8.445528 8.379002 30 C 5.031726 10.113135 6.916576 7.058697 7.007977 31 C 8.225625 13.629192 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523276 5.657131 6.222070 33 H 5.002721 6.055429 5.636491 2.759667 3.489517 34 H 4.813265 2.562121 4.546799 2.453579 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386185 3.645649 37 H 2.435641 9.258574 7.723243 5.253965 5.122580 38 H 4.416057 10.964401 8.859380 7.198944 7.078546 39 H 6.773701 12.964043 10.508470 9.478857 9.348942 40 H 7.177346 11.726761 8.241363 9.072966 9.020303 41 H 4.984250 9.441398 5.972333 6.624800 6.607616 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904148 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615691 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544875 3.908194 3.598613 5.629368 12.991933 17 C 5.266909 4.541336 4.596012 6.678350 13.789562 18 C 5.977007 4.774632 5.097619 6.925937 13.765793 19 C 5.936591 4.298353 4.645999 6.192455 12.976786 20 C 5.276627 3.572545 3.634058 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332022 10.549314 9.482371 3.731146 4.842262 27 C 12.651910 11.771657 10.750410 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624319 8.787638 2.840785 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345250 4.249980 3.708040 5.831785 13.223412 35 H 6.819038 5.675831 6.109614 7.846289 14.431931 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922148 7.689552 3.348689 7.728853 38 H 11.177184 10.608862 9.457312 4.089598 5.640515 39 H 13.447104 12.675275 11.606791 5.838269 3.496379 40 H 12.713975 11.289621 10.589184 4.865102 3.502314 41 H 10.255451 8.880302 8.148336 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655374 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076758 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550540 10.032902 8.143144 7.334172 8.308101 27 C 12.817067 11.356737 9.378825 8.593873 9.504045 28 C 13.086505 11.800915 9.638318 8.875975 9.655148 29 C 12.122819 10.992619 8.711864 7.961546 8.634236 30 C 10.779092 9.621234 7.369358 6.586028 7.302409 31 C 14.461245 13.210606 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926673 6.569237 5.719339 6.871108 38 H 11.522342 9.867811 8.189756 7.385173 8.449938 39 H 13.682598 12.140162 10.260376 9.483565 10.437552 40 H 12.512351 11.531960 9.160538 8.449953 8.999855 41 H 10.077619 9.080768 6.732664 5.969642 6.562230 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143858 5.516282 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612307 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173557 8.481147 7.461415 26 C 9.048743 10.088816 10.430398 9.805599 8.779356 27 C 10.275358 11.253232 11.503362 10.835431 9.863217 28 C 10.512872 11.390697 11.470433 10.711316 9.816812 29 C 9.563074 10.378010 10.344474 9.516556 8.661262 30 C 8.235256 9.107332 9.142946 8.332716 7.410635 31 C 11.874680 12.704807 12.722642 11.944645 11.101133 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342708 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373762 8.577651 9.255139 8.855635 7.743024 38 H 9.095116 10.202216 10.681316 10.143347 9.077811 39 H 11.158338 12.159853 12.469864 11.843457 10.861274 40 H 9.973818 10.692070 10.518521 9.628858 8.861471 41 H 7.565656 8.370770 8.294144 7.412832 6.527032 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650927 7.248801 8.696739 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982443 10.017712 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133698 5.936095 7.128259 43 H 2.765434 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811927 14.033680 13.027209 11.697750 33 H 9.555842 10.908423 11.468521 10.769626 9.398359 34 H 9.038778 10.321382 10.698951 9.861152 8.512342 35 H 11.270729 12.297685 12.211100 11.068542 9.921854 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339652 9.488958 9.597130 8.568691 7.281101 43 H 7.718107 8.967580 9.323445 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088309 5.278542 3.877401 0.000000 35 H 13.419804 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526667 5.863208 37 H 6.619140 10.759336 7.263584 7.076418 10.179763 38 H 4.588183 12.562387 9.287639 8.956623 11.550614 39 H 2.678195 14.696083 11.626623 11.137064 13.265669 40 H 2.681361 13.367245 11.395949 10.372156 11.184394 41 H 4.606064 10.951513 8.968746 7.955447 9.059509 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516255 10.423531 8.900894 43 H 3.316838 6.057361 7.686095 9.792416 9.029857 41 42 43 41 H 0.000000 42 H 6.538373 0.000000 43 H 6.659985 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698272687 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000010 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2506 1691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 4 cycles NFock= 4 Conv=0.61D-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 0.000000141 -0.000000063 -0.000000087 2 9 -0.000000540 0.000000237 0.000000249 3 9 -0.000000291 0.000000144 0.000000074 4 8 -0.000000116 0.000000109 -0.000000151 5 1 -0.000000150 0.000000101 -0.000000062 6 7 -0.000000482 0.000000392 -0.000000373 7 7 -0.000000454 0.000000368 -0.000000260 8 7 -0.000000334 0.000000260 -0.000000280 9 7 0.000000160 -0.000000154 0.000000121 10 7 0.000000859 -0.000000581 0.000000312 11 6 -0.000000543 0.000000390 -0.000000319 12 6 -0.000000346 0.000000293 -0.000000392 13 6 -0.000000198 0.000000187 -0.000000229 14 6 -0.000000161 0.000000078 -0.000000110 15 6 -0.000000259 0.000000151 0.000000090 16 6 -0.000000409 0.000000146 0.000000042 17 6 -0.000000510 0.000000185 0.000000182 18 6 -0.000000539 0.000000191 0.000000270 19 6 -0.000000448 0.000000238 0.000000256 20 6 -0.000000332 0.000000205 0.000000123 21 6 -0.000000053 0.000000043 -0.000000009 22 6 0.000000071 -0.000000063 0.000000016 23 6 0.000000308 -0.000000089 -0.000000075 24 6 0.000000322 -0.000000195 -0.000000039 25 6 0.000000432 -0.000000284 0.000000062 26 6 0.000000576 -0.000000315 -0.000000005 27 6 0.000000688 -0.000000470 0.000000082 28 6 0.000000656 -0.000000438 0.000000181 29 6 0.000000523 -0.000000332 0.000000180 30 6 0.000000410 -0.000000319 0.000000153 31 6 0.000000747 -0.000000485 0.000000332 32 1 -0.000000650 0.000000467 -0.000000316 33 1 -0.000000265 0.000000278 -0.000000407 34 1 -0.000000337 0.000000169 0.000000032 35 1 -0.000000615 0.000000230 0.000000377 36 1 -0.000000074 0.000000060 0.000000036 37 1 0.000000408 -0.000000149 -0.000000144 38 1 0.000000586 -0.000000295 -0.000000019 39 1 0.000000782 -0.000000462 0.000000093 40 1 0.000000490 -0.000000365 0.000000308 41 1 0.000000293 -0.000000232 0.000000201 42 1 -0.000000227 0.000000206 -0.000000189 43 1 -0.000000119 0.000000160 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000019 Search for a local minimum. Step number 68 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 68 DE= -3.59D-11 DEPred=-1.24D-12 R= 2.89D+01 Trust test= 2.89D+01 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00372 0.00473 0.00524 0.00890 Eigenvalues --- 0.01227 0.01474 0.01485 0.01623 0.01737 Eigenvalues --- 0.01759 0.01796 0.01952 0.01982 0.02012 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02160 0.02168 0.02229 Eigenvalues --- 0.02255 0.02297 0.02327 0.02420 0.02446 Eigenvalues --- 0.02519 0.03719 0.04599 0.04835 0.05510 Eigenvalues --- 0.05669 0.06291 0.06510 0.07155 0.07690 Eigenvalues --- 0.07911 0.08003 0.09500 0.12686 0.13205 Eigenvalues --- 0.15362 0.15533 0.15741 0.15941 0.15987 Eigenvalues --- 0.15996 0.16003 0.16007 0.16027 0.16112 Eigenvalues --- 0.16278 0.17199 0.19210 0.19742 0.22032 Eigenvalues --- 0.22772 0.22840 0.23054 0.23466 0.23785 Eigenvalues --- 0.23971 0.24286 0.24501 0.24608 0.24903 Eigenvalues --- 0.25071 0.25124 0.25303 0.25721 0.25813 Eigenvalues --- 0.26272 0.27860 0.31306 0.32766 0.33719 Eigenvalues --- 0.34376 0.34671 0.35017 0.35123 0.35306 Eigenvalues --- 0.35382 0.35404 0.35464 0.35575 0.35678 Eigenvalues --- 0.35954 0.35984 0.36342 0.36812 0.38718 Eigenvalues --- 0.39290 0.39693 0.40465 0.41416 0.41912 Eigenvalues --- 0.42633 0.43116 0.44147 0.44450 0.44932 Eigenvalues --- 0.45231 0.45860 0.46048 0.46132 0.48238 Eigenvalues --- 0.48732 0.49667 0.50619 0.50778 0.51149 Eigenvalues --- 0.52280 0.53156 0.53518 0.54868 0.55017 Eigenvalues --- 0.58754 0.64809 1.25583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.71184875D-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= 6.65160633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003306 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 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0.00000 0.00000 0.00005 0.00005 -3.07433 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.165129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176966 5.324020 7.730574 2 9 0 -0.344251 7.440167 1.384531 3 9 0 2.915358 10.184018 4.809391 4 8 0 2.686178 5.923225 5.016099 5 1 0 1.735402 5.738940 4.989465 6 7 0 5.236105 6.059176 1.637514 7 7 0 4.965887 8.136656 2.516514 8 7 0 4.761265 7.181191 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067843 9.174041 15.990754 11 6 0 5.245782 7.410727 1.445529 12 6 0 4.924326 5.954569 2.918373 13 6 0 4.394758 7.545814 4.820639 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988130 8.114305 4.089122 16 6 0 1.182031 7.417230 3.178969 17 6 0 0.432391 8.130345 2.249842 18 6 0 0.407839 9.530796 2.237801 19 6 0 1.238050 10.189718 3.119848 20 6 0 2.024341 9.510131 4.007809 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183977 7.111990 7.598934 23 6 0 1.745896 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077589 6.425057 12.172564 27 6 0 0.734550 6.900029 13.431557 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762303 9.173456 12.570014 30 6 0 1.104864 8.688510 11.315133 31 6 0 0.219767 8.774271 14.936545 32 1 0 5.470914 7.871221 0.493524 33 1 0 4.804861 5.041981 3.483011 34 1 0 1.166298 6.335720 3.134646 35 1 0 -0.299549 10.040793 1.586728 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592144 4.604222 9.982734 38 1 0 1.201899 5.356308 12.037516 39 1 0 0.591777 6.210782 14.256203 40 1 0 0.638801 10.238797 12.729903 41 1 0 1.251154 9.371922 10.487402 42 1 0 4.648197 8.594783 4.955049 43 1 0 4.966104 6.936341 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857417 5.754260 5.697455 4.235026 4.857268 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520249 3.771519 2.878516 3.681245 9 N 2.616288 7.703124 4.777766 4.227817 4.255529 10 N 9.385755 14.711372 11.616472 11.772659 11.665332 11 C 7.298889 5.590444 4.943439 4.638233 5.260905 12 C 5.576994 5.684855 5.049766 3.067693 3.808564 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649359 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852295 2.900119 2.407689 2.686368 22 C 1.792823 6.717026 4.213529 2.887283 2.982584 23 C 1.704732 8.485618 6.655283 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933669 4.883936 25 C 4.012791 9.845781 7.107446 6.396317 6.323454 26 C 4.706611 10.928574 8.468973 7.352169 7.245715 27 C 6.088151 12.107287 9.480625 8.693845 8.580137 28 C 6.798243 12.317184 9.330748 9.185171 9.089407 29 C 6.343470 11.372941 8.116905 8.445527 8.378994 30 C 5.031726 10.113118 6.916582 7.058696 7.007968 31 C 8.225623 13.629198 10.574159 10.612583 10.509747 32 H 8.349444 5.898800 5.523279 5.657130 6.222070 33 H 5.002716 6.055433 5.636492 2.759667 3.489518 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386185 3.645648 37 H 2.435641 9.258580 7.723244 5.253965 5.122582 38 H 4.416055 10.964449 8.859374 7.198943 7.078563 39 H 6.773700 12.964084 10.508468 9.478858 9.348954 40 H 7.177345 11.726730 8.241373 9.072965 9.020290 41 H 4.984249 9.441359 5.972343 6.624799 6.607599 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904143 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689113 12.124311 16 C 4.544877 3.908194 3.598614 5.629371 12.991937 17 C 5.266911 4.541336 4.596013 6.678353 13.789568 18 C 5.977009 4.774632 5.097620 6.925941 13.765801 19 C 5.936593 4.298354 4.646000 6.192458 12.976794 20 C 5.276629 3.572546 3.634058 5.083587 12.168861 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792433 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334494 9.380524 8.392554 2.446184 5.404388 26 C 11.332008 10.549300 9.482355 3.731144 4.842262 27 C 12.651897 11.771646 10.750396 4.874950 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216104 10.946138 10.139630 4.228818 3.520029 30 C 10.846053 9.624331 8.787648 2.840787 4.844834 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345251 4.249980 3.708040 5.831787 13.223415 35 H 6.819040 5.675830 6.109615 7.846294 14.431941 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221607 8.922145 7.689549 3.348689 7.728849 38 H 11.177159 10.608837 9.457285 4.089595 5.640516 39 H 13.447085 12.675257 11.606771 5.838268 3.496379 40 H 12.713990 11.289641 10.589203 4.865105 3.502314 41 H 10.255469 8.880325 8.148358 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015131 43 H 3.994596 3.239327 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932901 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455277 22 C 6.879556 5.545880 3.576965 2.583063 3.655376 23 C 8.876995 7.209597 5.656111 4.771183 5.907400 24 C 9.076755 7.634822 5.698003 4.821300 5.816438 25 C 10.440075 9.061151 7.016733 6.190188 7.090647 26 C 11.550527 10.032886 8.143127 7.334169 8.308110 27 C 12.817055 11.356723 9.378811 8.593871 9.504054 28 C 13.086505 11.800912 9.638316 8.875975 9.655151 29 C 12.122828 10.992627 8.711875 7.961548 8.634233 30 C 10.779101 9.621242 7.369371 6.586031 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764568 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687514 37 H 9.701001 7.926668 6.569234 5.719339 6.871110 38 H 11.522318 9.867783 8.189726 7.385167 8.449952 39 H 13.682581 12.140141 10.260354 9.483562 10.437564 40 H 12.512369 11.531976 9.160559 8.449957 8.999848 41 H 10.077639 9.080787 6.732691 5.969647 6.562219 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516285 4.321197 23 C 6.512958 7.711423 8.311480 7.842809 6.713993 24 C 6.612311 7.705748 8.076702 7.444530 6.350606 25 C 7.919046 8.924044 9.173565 8.481153 7.461419 26 C 9.048761 10.088840 10.430422 9.805615 8.779365 27 C 10.275374 11.253254 11.503385 10.835447 9.863226 28 C 10.512877 11.390703 11.470441 10.711323 9.816817 29 C 9.563066 10.377999 10.344465 9.516552 8.661261 30 C 8.235246 9.107319 9.142934 8.332710 7.410633 31 C 11.874684 12.704813 12.722649 11.944653 11.101138 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342711 5.493377 6.405763 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255144 8.855639 7.743027 38 H 9.095144 10.202254 10.681353 10.143371 9.077822 39 H 11.158362 12.159886 12.469896 11.843480 10.861286 40 H 9.973800 10.692046 10.518499 9.628846 8.861468 41 H 7.565632 8.370739 8.294115 7.412814 6.527024 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239712 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052623 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981648 3.770207 2.428847 30 C 5.122527 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642777 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420406 33 H 4.680933 5.300451 6.650921 7.248796 8.696734 34 H 3.901321 4.644150 6.322356 6.649233 8.022107 35 H 6.056277 7.133891 9.250817 8.982451 10.017720 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204140 5.926430 4.637627 3.412122 41 H 4.487506 3.784270 4.076349 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765433 3.474371 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561555 13.811917 14.033680 13.027219 11.697760 33 H 9.555825 10.908407 11.468516 10.769632 9.398366 34 H 9.038795 10.321397 10.698954 9.861143 8.512330 35 H 11.270758 12.297713 12.211110 11.068531 9.921840 36 H 6.274912 7.346564 7.334564 6.233377 4.932627 37 H 2.894056 4.230908 5.283689 5.316065 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339633 9.488942 9.597129 8.568706 7.281117 43 H 7.718080 8.967557 9.323441 8.503255 7.176492 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088312 5.278542 3.877403 0.000000 35 H 13.419813 6.261021 7.391820 4.274613 0.000000 36 H 8.653610 6.856085 5.465400 4.526667 5.863208 37 H 6.619137 10.759333 7.263579 7.076421 10.179770 38 H 4.588183 12.562365 9.287610 8.956652 11.550659 39 H 2.678195 14.696067 11.626601 11.137088 13.265709 40 H 2.681361 13.367263 11.395963 10.372138 11.184367 41 H 4.606064 10.951533 8.968763 7.955423 9.059474 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699449 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633432 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552199 6.340681 4.963384 4.307750 0.000000 41 H 4.119620 4.806446 4.304700 4.963008 2.480980 42 H 2.700737 7.109265 8.516221 10.423506 8.900921 43 H 3.316838 6.057356 7.686050 9.792382 9.029885 41 42 43 41 H 0.000000 42 H 6.538407 0.000000 43 H 6.660020 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697045696 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000045 0.000026 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3016 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2542 1390. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000145 -0.000000023 -0.000000105 2 9 -0.000000542 0.000000233 0.000000242 3 9 -0.000000289 0.000000138 0.000000075 4 8 -0.000000140 0.000000131 -0.000000135 5 1 -0.000000141 0.000000090 -0.000000068 6 7 -0.000000460 0.000000391 -0.000000429 7 7 -0.000000451 0.000000312 -0.000000242 8 7 -0.000000319 0.000000276 -0.000000298 9 7 0.000000189 -0.000000079 -0.000000022 10 7 0.000000872 -0.000000585 0.000000299 11 6 -0.000000557 0.000000417 -0.000000317 12 6 -0.000000366 0.000000342 -0.000000335 13 6 -0.000000235 0.000000170 -0.000000216 14 6 -0.000000188 0.000000196 -0.000000105 15 6 -0.000000300 0.000000053 0.000000059 16 6 -0.000000346 0.000000234 0.000000093 17 6 -0.000000459 0.000000247 0.000000230 18 6 -0.000000523 0.000000170 0.000000294 19 6 -0.000000509 0.000000200 0.000000196 20 6 -0.000000331 0.000000139 0.000000136 21 6 -0.000000045 0.000000026 -0.000000063 22 6 0.000000088 -0.000000045 -0.000000037 23 6 0.000000330 -0.000000176 -0.000000129 24 6 0.000000299 -0.000000194 0.000000074 25 6 0.000000423 -0.000000245 0.000000076 26 6 0.000000557 -0.000000334 0.000000049 27 6 0.000000657 -0.000000374 0.000000124 28 6 0.000000665 -0.000000451 0.000000182 29 6 0.000000519 -0.000000364 0.000000270 30 6 0.000000417 -0.000000289 0.000000164 31 6 0.000000749 -0.000000511 0.000000266 32 1 -0.000000649 0.000000462 -0.000000321 33 1 -0.000000265 0.000000269 -0.000000399 34 1 -0.000000346 0.000000186 0.000000033 35 1 -0.000000605 0.000000218 0.000000396 36 1 -0.000000077 0.000000027 0.000000046 37 1 0.000000401 -0.000000216 -0.000000100 38 1 0.000000567 -0.000000332 -0.000000033 39 1 0.000000770 -0.000000461 0.000000075 40 1 0.000000510 -0.000000376 0.000000303 41 1 0.000000314 -0.000000220 0.000000184 42 1 -0.000000222 0.000000184 -0.000000196 43 1 -0.000000108 0.000000166 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000018 Search for a local minimum. Step number 69 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 69 DE= 2.64D-11 DEPred=-4.17D-12 R=-6.33D+00 Trust test=-6.33D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00375 0.00468 0.00524 0.00894 Eigenvalues --- 0.01231 0.01474 0.01484 0.01623 0.01737 Eigenvalues --- 0.01759 0.01794 0.01952 0.01993 0.02013 Eigenvalues --- 0.02019 0.02053 0.02084 0.02089 0.02126 Eigenvalues --- 0.02132 0.02134 0.02160 0.02168 0.02221 Eigenvalues --- 0.02252 0.02297 0.02321 0.02420 0.02446 Eigenvalues --- 0.02520 0.03718 0.04601 0.04833 0.05511 Eigenvalues --- 0.05672 0.06313 0.06518 0.07174 0.07697 Eigenvalues --- 0.07913 0.08003 0.09503 0.12683 0.13217 Eigenvalues --- 0.15384 0.15509 0.15746 0.15941 0.15988 Eigenvalues --- 0.15996 0.16003 0.16007 0.16028 0.16112 Eigenvalues --- 0.16275 0.17174 0.19199 0.19736 0.22036 Eigenvalues --- 0.22776 0.22872 0.23057 0.23458 0.23785 Eigenvalues --- 0.23964 0.24286 0.24502 0.24599 0.24902 Eigenvalues --- 0.25073 0.25124 0.25308 0.25713 0.25812 Eigenvalues --- 0.26287 0.27859 0.31298 0.32780 0.33726 Eigenvalues --- 0.34379 0.34680 0.35018 0.35128 0.35309 Eigenvalues --- 0.35382 0.35404 0.35466 0.35573 0.35678 Eigenvalues --- 0.35954 0.35983 0.36349 0.36828 0.38731 Eigenvalues --- 0.39313 0.39699 0.40455 0.41419 0.41912 Eigenvalues --- 0.42629 0.43059 0.44157 0.44417 0.44931 Eigenvalues --- 0.45218 0.45864 0.46048 0.46127 0.48258 Eigenvalues --- 0.48724 0.49687 0.50628 0.50788 0.51152 Eigenvalues --- 0.52273 0.53183 0.53536 0.54866 0.55028 Eigenvalues --- 0.58775 0.64839 1.25577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.95676772D-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: 0.36608 0.63392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002085 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 3.38794 -0.00000 -0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 -0.00000 2.59833 R5 1.83084 0.00000 -0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 -0.00000 0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 -0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 -0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 -0.00000 1.94659 A23 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-0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.247266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176976 5.324019 7.730576 2 9 0 -0.344253 7.440150 1.384535 3 9 0 2.915348 10.184018 4.809390 4 8 0 2.686187 5.923225 5.016100 5 1 0 1.735412 5.738936 4.989467 6 7 0 5.236108 6.059186 1.637512 7 7 0 4.965883 8.136665 2.516511 8 7 0 4.761266 7.181199 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990753 11 6 0 5.245780 7.410736 1.445526 12 6 0 4.924332 5.954578 2.918371 13 6 0 4.394760 7.545821 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988128 8.114301 4.089123 16 6 0 1.182032 7.417221 3.178971 17 6 0 0.432387 8.130333 2.249845 18 6 0 0.407828 9.530783 2.237803 19 6 0 1.238037 10.189710 3.119849 20 6 0 2.024333 9.510127 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745904 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077552 6.425055 12.172556 27 6 0 0.734513 6.900028 13.431549 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762339 9.173460 12.570021 30 6 0 1.104899 8.688513 11.315141 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470909 7.871232 0.493521 33 1 0 4.804871 5.041990 3.483009 34 1 0 1.166303 6.335711 3.134649 35 1 0 -0.299563 10.040776 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592156 4.604221 9.982736 38 1 0 1.201830 5.356303 12.037501 39 1 0 0.591710 6.210779 14.256188 40 1 0 0.638866 10.238803 12.729917 41 1 0 1.251218 9.371927 10.487416 42 1 0 4.648194 8.594791 4.955047 43 1 0 4.966109 6.936350 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227817 4.255529 10 N 9.385756 14.711369 11.616469 11.772659 11.665333 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684854 5.049766 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928556 8.468974 7.352169 7.245709 27 C 6.088151 12.107271 9.480626 8.693845 8.580133 28 C 6.798244 12.317180 9.330746 9.185171 9.089407 29 C 6.343470 11.372951 8.116901 8.445528 8.378999 30 C 5.031726 10.113129 6.916579 7.058697 7.007974 31 C 8.225624 13.629195 10.574157 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002719 6.055431 5.636492 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253965 5.122581 38 H 4.416056 10.964419 8.859378 7.198943 7.078552 39 H 6.773700 12.964059 10.508469 9.478857 9.348947 40 H 7.177346 11.726750 8.241367 9.072966 9.020299 41 H 4.984250 9.441384 5.972336 6.624800 6.607610 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629370 12.991934 17 C 5.266910 4.541336 4.596012 6.678351 13.789565 18 C 5.977008 4.774632 5.097620 6.925938 13.765796 19 C 5.936592 4.298354 4.646000 6.192456 12.976789 20 C 5.276628 3.572546 3.634058 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025895 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332017 10.549309 9.482365 3.731145 4.842262 27 C 12.651905 11.771653 10.750404 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216099 10.946131 10.139624 4.228817 3.520029 30 C 10.846048 9.624324 8.787641 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223413 35 H 6.819039 5.675831 6.109615 7.846291 14.431935 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922147 7.689551 3.348689 7.728851 38 H 11.177174 10.608853 9.457302 4.089597 5.640516 39 H 13.447097 12.675268 11.606784 5.838269 3.496379 40 H 12.713980 11.289629 10.589191 4.865103 3.502314 41 H 10.255457 8.880311 8.148344 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341169 5.800967 5.148469 4.392152 2.816230 19 C 5.156361 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876997 7.209600 5.656113 4.771184 5.907398 24 C 9.076757 7.634824 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550535 10.032895 8.143138 7.334171 8.308104 27 C 12.817062 11.356732 9.378820 8.593872 9.504048 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122822 10.992622 8.711868 7.961547 8.634235 30 C 10.779095 9.621237 7.369363 6.586029 7.302407 31 C 14.461245 13.210605 11.012322 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871109 38 H 11.522333 9.867800 8.189745 7.385170 8.449943 39 H 13.682592 12.140154 10.260368 9.483564 10.437557 40 H 12.512358 11.531966 9.160546 8.449955 8.999853 41 H 10.077627 9.080775 6.732674 5.969644 6.562227 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512956 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048750 10.088825 10.430407 9.805605 8.779360 27 C 10.275364 11.253240 11.503370 10.835437 9.863221 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563072 10.378006 10.344471 9.516555 8.661262 30 C 8.235253 9.107328 9.142942 8.332714 7.410635 31 C 11.874682 12.704810 12.722645 11.944648 11.101135 32 H 5.080574 5.342145 5.606373 5.494556 5.187974 33 H 4.342709 5.493375 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577653 9.255141 8.855637 7.743025 38 H 9.095127 10.202230 10.681330 10.143355 9.077815 39 H 11.158347 12.159865 12.469876 11.843465 10.861279 40 H 9.973812 10.692062 10.518513 9.628854 8.861470 41 H 7.565648 8.370759 8.294133 7.412826 6.527029 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300453 6.650924 7.248799 8.696737 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967255 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128258 43 H 2.765434 3.474372 5.223349 5.385120 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561563 13.811924 14.033680 13.027213 11.697753 33 H 9.555835 10.908417 11.468519 10.769628 9.398361 34 H 9.038785 10.321388 10.698953 9.861149 8.512338 35 H 11.270740 12.297695 12.211104 11.068538 9.921849 36 H 6.274914 7.346565 7.334563 6.233374 4.932623 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339645 9.488952 9.597130 8.568697 7.281107 43 H 7.718097 8.967571 9.323443 8.503246 7.176481 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088311 5.278542 3.877402 0.000000 35 H 13.419808 6.261021 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179766 38 H 4.588183 12.562379 9.287627 8.956634 11.550631 39 H 2.678195 14.696077 11.626614 11.137073 13.265684 40 H 2.681361 13.367252 11.395954 10.372150 11.184384 41 H 4.606064 10.951521 8.968752 7.955438 9.059496 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340685 4.963384 4.307750 0.000000 41 H 4.119614 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516243 10.423521 8.900904 43 H 3.316838 6.057359 7.686079 9.792403 9.029867 41 42 43 41 H 0.000000 42 H 6.538386 0.000000 43 H 6.659998 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697762736 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000029 -0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.10D-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 0.000000158 -0.000000035 -0.000000147 2 9 -0.000000548 0.000000235 0.000000243 3 9 -0.000000304 0.000000130 0.000000059 4 8 -0.000000152 0.000000127 -0.000000145 5 1 -0.000000123 0.000000095 -0.000000062 6 7 -0.000000481 0.000000385 -0.000000394 7 7 -0.000000456 0.000000328 -0.000000245 8 7 -0.000000330 0.000000271 -0.000000286 9 7 0.000000191 -0.000000096 -0.000000003 10 7 0.000000858 -0.000000581 0.000000314 11 6 -0.000000541 0.000000414 -0.000000318 12 6 -0.000000351 0.000000318 -0.000000358 13 6 -0.000000207 0.000000184 -0.000000223 14 6 -0.000000174 0.000000130 -0.000000066 15 6 -0.000000316 0.000000171 0.000000028 16 6 -0.000000359 0.000000197 0.000000099 17 6 -0.000000476 0.000000197 0.000000212 18 6 -0.000000528 0.000000203 0.000000283 19 6 -0.000000448 0.000000180 0.000000252 20 6 -0.000000345 0.000000145 0.000000129 21 6 -0.000000055 0.000000040 -0.000000019 22 6 0.000000093 -0.000000027 -0.000000061 23 6 0.000000314 -0.000000176 -0.000000083 24 6 0.000000303 -0.000000169 0.000000033 25 6 0.000000426 -0.000000255 0.000000081 26 6 0.000000559 -0.000000331 0.000000074 27 6 0.000000671 -0.000000375 0.000000117 28 6 0.000000651 -0.000000426 0.000000201 29 6 0.000000509 -0.000000383 0.000000259 30 6 0.000000398 -0.000000260 0.000000183 31 6 0.000000780 -0.000000531 0.000000213 32 1 -0.000000650 0.000000465 -0.000000317 33 1 -0.000000262 0.000000278 -0.000000411 34 1 -0.000000338 0.000000186 0.000000029 35 1 -0.000000612 0.000000227 0.000000383 36 1 -0.000000071 0.000000011 0.000000038 37 1 0.000000396 -0.000000213 -0.000000093 38 1 0.000000584 -0.000000331 -0.000000034 39 1 0.000000779 -0.000000460 0.000000071 40 1 0.000000503 -0.000000386 0.000000297 41 1 0.000000304 -0.000000229 0.000000187 42 1 -0.000000228 0.000000181 -0.000000194 43 1 -0.000000120 0.000000170 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000009 Search for a local minimum. Step number 70 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 70 DE= -3.50D-11 DEPred=-7.25D-12 R= 4.83D+00 Trust test= 4.83D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00379 0.00472 0.00524 0.00890 Eigenvalues --- 0.01227 0.01475 0.01485 0.01623 0.01737 Eigenvalues --- 0.01759 0.01796 0.01952 0.01983 0.02012 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02136 0.02160 0.02168 0.02229 Eigenvalues --- 0.02255 0.02298 0.02325 0.02420 0.02445 Eigenvalues --- 0.02518 0.03722 0.04600 0.04835 0.05510 Eigenvalues --- 0.05672 0.06296 0.06512 0.07159 0.07696 Eigenvalues --- 0.07909 0.08003 0.09500 0.12686 0.13210 Eigenvalues --- 0.15367 0.15529 0.15746 0.15939 0.15987 Eigenvalues --- 0.15996 0.16003 0.16007 0.16027 0.16113 Eigenvalues --- 0.16278 0.17194 0.19213 0.19754 0.22033 Eigenvalues --- 0.22778 0.22849 0.23056 0.23461 0.23787 Eigenvalues --- 0.23968 0.24287 0.24506 0.24602 0.24903 Eigenvalues --- 0.25072 0.25125 0.25308 0.25722 0.25813 Eigenvalues --- 0.26270 0.27855 0.31301 0.32784 0.33720 Eigenvalues --- 0.34382 0.34669 0.35017 0.35131 0.35307 Eigenvalues --- 0.35382 0.35405 0.35467 0.35574 0.35685 Eigenvalues --- 0.35953 0.35983 0.36354 0.36819 0.38731 Eigenvalues --- 0.39293 0.39699 0.40478 0.41414 0.41913 Eigenvalues --- 0.42645 0.43093 0.44144 0.44419 0.44931 Eigenvalues --- 0.45219 0.45858 0.46047 0.46129 0.48226 Eigenvalues --- 0.48733 0.49665 0.50615 0.50779 0.51163 Eigenvalues --- 0.52278 0.53187 0.53505 0.54864 0.55018 Eigenvalues --- 0.58756 0.64818 1.25577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.58601570D-14. 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= 6.38125042D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000356 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 -0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 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0.00000 1.01031 D45 0.12343 0.00000 0.00000 0.00000 0.00000 0.12343 D46 -3.01180 0.00000 0.00000 0.00000 0.00000 -3.01180 D47 -1.91764 0.00000 0.00000 0.00000 0.00000 -1.91764 D48 1.23032 0.00000 0.00000 0.00000 0.00000 1.23032 D49 2.25780 0.00000 0.00000 0.00000 0.00000 2.25780 D50 -0.87743 0.00000 0.00000 0.00000 0.00000 -0.87743 D51 -3.10763 0.00000 0.00000 0.00000 0.00000 -3.10763 D52 -0.03047 0.00000 0.00000 0.00000 0.00000 -0.03047 D53 -0.02059 0.00000 0.00000 0.00000 0.00000 -0.02059 D54 3.05657 -0.00000 0.00000 -0.00000 -0.00000 3.05657 D55 0.05696 -0.00000 0.00000 -0.00000 -0.00000 0.05696 D56 -3.13053 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D57 -3.02935 0.00000 0.00000 -0.00000 -0.00000 -3.02935 D58 0.06634 -0.00000 0.00000 -0.00000 -0.00000 0.06634 D59 -3.13592 -0.00000 0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D63 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0.00001 0.00001 0.06745 D82 -3.07437 0.00000 0.00000 0.00001 0.00001 -3.07436 D83 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.174692D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176974 5.324019 7.730576 2 9 0 -0.344252 7.440153 1.384534 3 9 0 2.915350 10.184018 4.809390 4 8 0 2.686186 5.923225 5.016100 5 1 0 1.735410 5.738937 4.989467 6 7 0 5.236107 6.059184 1.637512 7 7 0 4.965883 8.136663 2.516512 8 7 0 4.761266 7.181198 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990753 11 6 0 5.245780 7.410735 1.445527 12 6 0 4.924331 5.954577 2.918372 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988128 8.114301 4.089122 16 6 0 1.182032 7.417222 3.178971 17 6 0 0.432388 8.130335 2.249845 18 6 0 0.407830 9.530785 2.237803 19 6 0 1.238039 10.189711 3.119849 20 6 0 2.024335 9.510128 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077559 6.425055 12.172557 27 6 0 0.734519 6.900028 13.431550 28 6 0 0.573809 8.280421 13.638679 29 6 0 0.762333 9.173459 12.570020 30 6 0 1.104893 8.688512 11.315140 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470909 7.871230 0.493522 33 1 0 4.804869 5.041988 3.483009 34 1 0 1.166303 6.335713 3.134648 35 1 0 -0.299561 10.040779 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592154 4.604221 9.982736 38 1 0 1.201842 5.356304 12.037504 39 1 0 0.591721 6.210780 14.256190 40 1 0 0.638854 10.238802 12.729914 41 1 0 1.251207 9.371926 10.487413 42 1 0 4.648195 8.594789 4.955047 43 1 0 4.966108 6.936349 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722347 8 N 5.319718 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616470 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684854 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706612 10.928559 8.468974 7.352169 7.245710 27 C 6.088151 12.107273 9.480626 8.693845 8.580133 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372949 8.116902 8.445528 8.378998 30 C 5.031726 10.113127 6.916579 7.058697 7.007973 31 C 8.225624 13.629195 10.574158 10.612583 10.509747 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002718 6.055430 5.636492 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964424 8.859378 7.198943 7.078554 39 H 6.773700 12.964063 10.508469 9.478857 9.348948 40 H 7.177346 11.726747 8.241368 9.072966 9.020297 41 H 4.984250 9.441379 5.972338 6.624800 6.607608 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629370 12.991935 17 C 5.266910 4.541336 4.596012 6.678352 13.789565 18 C 5.977008 4.774632 5.097619 6.925939 13.765797 19 C 5.936592 4.298353 4.646000 6.192456 12.976790 20 C 5.276628 3.572545 3.634058 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404388 26 C 11.332015 10.549307 9.482363 3.731145 4.842262 27 C 12.651903 11.771651 10.750403 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216100 10.946132 10.139625 4.228817 3.520029 30 C 10.846049 9.624325 8.787643 2.840786 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223413 35 H 6.819039 5.675830 6.109614 7.846292 14.431936 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348689 7.728851 38 H 11.177172 10.608850 9.457299 4.089597 5.640516 39 H 13.447095 12.675266 11.606782 5.838269 3.496379 40 H 12.713982 11.289631 10.589193 4.865104 3.502314 41 H 10.255459 8.880313 8.148347 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209600 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550533 10.032894 8.143136 7.334170 8.308105 27 C 12.817061 11.356730 9.378818 8.593872 9.504049 28 C 13.086505 11.800914 9.638317 8.875975 9.655150 29 C 12.122823 10.992623 8.711869 7.961547 8.634235 30 C 10.779096 9.621238 7.369364 6.586029 7.302407 31 C 14.461245 13.210605 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701002 7.926670 6.569236 5.719339 6.871109 38 H 11.522331 9.867797 8.189742 7.385170 8.449945 39 H 13.682590 12.140152 10.260365 9.483564 10.437558 40 H 12.512359 11.531967 9.160548 8.449955 8.999852 41 H 10.077629 9.080777 6.732677 5.969645 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350604 25 C 7.919043 8.924041 9.173561 8.481150 7.461417 26 C 9.048752 10.088828 10.430410 9.805607 8.779361 27 C 10.275366 11.253243 11.503373 10.835439 9.863222 28 C 10.512875 11.390701 11.470437 10.711320 9.816815 29 C 9.563071 10.378005 10.344470 9.516554 8.661262 30 C 8.235252 9.107326 9.142941 8.332714 7.410634 31 C 11.874682 12.704810 12.722645 11.944649 11.101135 32 H 5.080574 5.342144 5.606373 5.494555 5.187974 33 H 4.342709 5.493375 6.405762 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577653 9.255141 8.855637 7.743026 38 H 9.095130 10.202234 10.681334 10.143358 9.077816 39 H 11.158350 12.159869 12.469879 11.843468 10.861280 40 H 9.973810 10.692059 10.518511 9.628852 8.861470 41 H 7.565645 8.370756 8.294130 7.412824 6.527028 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248799 8.696737 34 H 3.901321 4.644149 6.322354 6.649232 8.022106 35 H 6.056276 7.133889 9.250813 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561561 13.811923 14.033680 13.027214 11.697754 33 H 9.555834 10.908415 11.468519 10.769629 9.398362 34 H 9.038786 10.321389 10.698953 9.861148 8.512337 35 H 11.270743 12.297699 12.211105 11.068537 9.921848 36 H 6.274914 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339643 9.488950 9.597130 8.568698 7.281109 43 H 7.718094 8.967569 9.323443 8.503248 7.176483 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088311 5.278542 3.877401 0.000000 35 H 13.419808 6.261020 7.391818 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263581 7.076420 10.179767 38 H 4.588183 12.562377 9.287625 8.956637 11.550636 39 H 2.678195 14.696075 11.626612 11.137076 13.265689 40 H 2.681361 13.367253 11.395956 10.372148 11.184381 41 H 4.606064 10.951523 8.968754 7.955436 9.059492 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516239 10.423519 8.900907 43 H 3.316838 6.057358 7.686074 9.792400 9.029870 41 42 43 41 H 0.000000 42 H 6.538390 0.000000 43 H 6.660002 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697878583 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000005 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3225. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2912 543. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 4 cycles NFock= 4 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 0.000000151 -0.000000054 -0.000000120 2 9 -0.000000552 0.000000230 0.000000237 3 9 -0.000000307 0.000000129 0.000000057 4 8 -0.000000128 0.000000114 -0.000000146 5 1 -0.000000141 0.000000096 -0.000000061 6 7 -0.000000477 0.000000392 -0.000000392 7 7 -0.000000455 0.000000344 -0.000000259 8 7 -0.000000328 0.000000268 -0.000000281 9 7 0.000000174 -0.000000122 0.000000061 10 7 0.000000860 -0.000000580 0.000000315 11 6 -0.000000545 0.000000404 -0.000000316 12 6 -0.000000350 0.000000308 -0.000000377 13 6 -0.000000211 0.000000185 -0.000000222 14 6 -0.000000173 0.000000126 -0.000000099 15 6 -0.000000287 0.000000160 0.000000058 16 6 -0.000000369 0.000000170 0.000000087 17 6 -0.000000492 0.000000203 0.000000194 18 6 -0.000000524 0.000000222 0.000000287 19 6 -0.000000453 0.000000175 0.000000252 20 6 -0.000000335 0.000000187 0.000000129 21 6 -0.000000050 0.000000039 -0.000000028 22 6 0.000000078 -0.000000049 -0.000000009 23 6 0.000000311 -0.000000131 -0.000000076 24 6 0.000000308 -0.000000181 0.000000013 25 6 0.000000429 -0.000000265 0.000000065 26 6 0.000000567 -0.000000328 0.000000017 27 6 0.000000675 -0.000000438 0.000000096 28 6 0.000000654 -0.000000429 0.000000192 29 6 0.000000525 -0.000000347 0.000000208 30 6 0.000000414 -0.000000300 0.000000156 31 6 0.000000755 -0.000000500 0.000000297 32 1 -0.000000651 0.000000464 -0.000000315 33 1 -0.000000264 0.000000276 -0.000000406 34 1 -0.000000341 0.000000175 0.000000028 35 1 -0.000000613 0.000000224 0.000000382 36 1 -0.000000074 0.000000038 0.000000040 37 1 0.000000404 -0.000000182 -0.000000120 38 1 0.000000577 -0.000000314 -0.000000029 39 1 0.000000773 -0.000000466 0.000000086 40 1 0.000000502 -0.000000368 0.000000306 41 1 0.000000306 -0.000000230 0.000000196 42 1 -0.000000226 0.000000193 -0.000000192 43 1 -0.000000116 0.000000163 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 71 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 71 Trust test= 0.00D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00373 0.00471 0.00524 0.00894 Eigenvalues --- 0.01229 0.01475 0.01485 0.01623 0.01737 Eigenvalues --- 0.01759 0.01795 0.01952 0.01990 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02160 0.02168 0.02225 Eigenvalues --- 0.02253 0.02298 0.02324 0.02420 0.02446 Eigenvalues --- 0.02519 0.03721 0.04601 0.04834 0.05511 Eigenvalues --- 0.05673 0.06307 0.06522 0.07169 0.07696 Eigenvalues --- 0.07909 0.08003 0.09503 0.12684 0.13211 Eigenvalues --- 0.15383 0.15521 0.15745 0.15939 0.15988 Eigenvalues --- 0.15997 0.16003 0.16007 0.16027 0.16111 Eigenvalues --- 0.16279 0.17190 0.19206 0.19765 0.22035 Eigenvalues --- 0.22776 0.22865 0.23056 0.23462 0.23787 Eigenvalues --- 0.23964 0.24287 0.24504 0.24601 0.24902 Eigenvalues --- 0.25072 0.25125 0.25311 0.25722 0.25813 Eigenvalues --- 0.26284 0.27852 0.31301 0.32790 0.33722 Eigenvalues --- 0.34383 0.34677 0.35016 0.35128 0.35307 Eigenvalues --- 0.35382 0.35405 0.35467 0.35574 0.35682 Eigenvalues --- 0.35954 0.35982 0.36362 0.36826 0.38732 Eigenvalues --- 0.39299 0.39700 0.40470 0.41415 0.41913 Eigenvalues --- 0.42636 0.43102 0.44150 0.44411 0.44931 Eigenvalues --- 0.45209 0.45864 0.46049 0.46129 0.48236 Eigenvalues --- 0.48734 0.49678 0.50623 0.50779 0.51166 Eigenvalues --- 0.52277 0.53181 0.53559 0.54866 0.55033 Eigenvalues --- 0.58768 0.64826 1.25581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.80748369D-14. 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= 6.35810505D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001941 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 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3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31261 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 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0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00003 -0.00003 -3.08457 D80 0.05683 -0.00000 0.00000 -0.00003 -0.00003 0.05680 D81 0.06745 -0.00000 0.00000 -0.00003 -0.00003 0.06741 D82 -3.07436 -0.00000 0.00000 -0.00003 -0.00003 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.357898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176982 5.324019 7.730578 2 9 0 -0.344253 7.440137 1.384537 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686193 5.923224 5.016102 5 1 0 1.735418 5.738932 4.989468 6 7 0 5.236110 6.059194 1.637510 7 7 0 4.965881 8.136672 2.516511 8 7 0 4.761267 7.181206 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990752 11 6 0 5.245779 7.410745 1.445525 12 6 0 4.924335 5.954585 2.918370 13 6 0 4.394760 7.545826 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988126 8.114297 4.089123 16 6 0 1.182032 7.417214 3.178972 17 6 0 0.432384 8.130323 2.249846 18 6 0 0.407820 9.530773 2.237803 19 6 0 1.238028 10.189703 3.119848 20 6 0 2.024327 9.510123 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077525 6.425053 12.172550 27 6 0 0.734485 6.900026 13.431542 28 6 0 0.573810 8.280422 13.638678 29 6 0 0.762367 9.173462 12.570027 30 6 0 1.104927 8.688515 11.315147 31 6 0 0.219766 8.774275 14.936544 32 1 0 5.470906 7.871241 0.493520 33 1 0 4.804876 5.041997 3.483008 34 1 0 1.166308 6.335704 3.134650 35 1 0 -0.299573 10.040763 1.586731 36 1 0 2.528196 8.913195 6.597672 37 1 0 1.592165 4.604220 9.982738 38 1 0 1.201778 5.356299 12.037490 39 1 0 0.591660 6.210776 14.256176 40 1 0 0.638915 10.238808 12.729927 41 1 0 1.251267 9.371930 10.487427 42 1 0 4.648191 8.594797 4.955046 43 1 0 4.966112 6.936357 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754255 5.697453 4.235027 4.857267 7 N 6.547936 5.473943 3.695082 4.042806 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711369 11.616468 11.772659 11.665333 11 C 7.298892 5.590442 4.943437 4.638234 5.260905 12 C 5.576998 5.684851 5.049764 3.067693 3.808562 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928544 8.468975 7.352169 7.245705 27 C 6.088152 12.107260 9.480626 8.693845 8.580129 28 C 6.798245 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372960 8.116898 8.445528 8.379003 30 C 5.031726 10.113140 6.916576 7.058697 7.007979 31 C 8.225625 13.629194 10.574156 10.612583 10.509748 32 H 8.349448 5.898800 5.523276 5.657132 6.222070 33 H 5.002721 6.055427 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964397 8.859381 7.198943 7.078544 39 H 6.773701 12.964041 10.508470 9.478857 9.348941 40 H 7.177346 11.726767 8.241362 9.072966 9.020305 41 H 4.984250 9.441404 5.972332 6.624800 6.607618 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558866 3.367585 2.991167 4.689112 12.124309 16 C 4.544873 3.908195 3.598612 5.629369 12.991934 17 C 5.266907 4.541337 4.596012 6.678351 13.789564 18 C 5.977006 4.774632 5.097619 6.925938 13.765795 19 C 5.936590 4.298353 4.645999 6.192455 12.976788 20 C 5.276626 3.572545 3.634057 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332023 10.549315 9.482372 3.731146 4.842262 27 C 12.651910 11.771657 10.750410 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216095 10.946125 10.139618 4.228816 3.520029 30 C 10.846044 9.624318 8.787636 2.840784 4.844834 31 C 14.470648 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345248 4.249981 3.708040 5.831786 13.223414 35 H 6.819037 5.675831 6.109614 7.846291 14.431934 36 H 6.330982 4.816759 4.216971 2.561370 9.748713 37 H 9.221611 8.922148 7.689552 3.348689 7.728853 38 H 11.177186 10.608864 9.457315 4.089599 5.640515 39 H 13.447105 12.675276 11.606793 5.838269 3.496379 40 H 12.713973 11.289619 10.589182 4.865102 3.502314 41 H 10.255449 8.880300 8.148333 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932899 5.035710 4.759309 3.858676 2.409051 18 C 5.341167 5.800965 5.148469 4.392151 2.816230 19 C 5.156359 5.618334 4.455079 3.860368 2.410280 20 C 4.620654 4.715801 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507282 1.483390 2.455276 22 C 6.879557 5.545881 3.576967 2.583063 3.655375 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076758 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550540 10.032903 8.143145 7.334172 8.308100 27 C 12.817067 11.356738 9.378826 8.593873 9.504045 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122817 10.992618 8.711862 7.961545 8.634238 30 C 10.779090 9.621232 7.369356 6.586028 7.302410 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211946 34 H 4.544331 3.783491 3.837949 2.805651 2.179403 35 H 6.139044 6.764564 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926672 6.569237 5.719339 6.871108 38 H 11.522344 9.867813 8.189758 7.385173 8.449937 39 H 13.682600 12.140163 10.260377 9.483565 10.437552 40 H 12.512349 11.531958 9.160535 8.449953 8.999857 41 H 10.077617 9.080765 6.732661 5.969642 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512954 7.711417 8.311475 7.842805 6.713990 24 C 6.612308 7.705744 8.076697 7.444526 6.350603 25 C 7.919042 8.924039 9.173559 8.481148 7.461416 26 C 9.048743 10.088815 10.430397 9.805598 8.779356 27 C 10.275358 11.253231 11.503361 10.835431 9.863217 28 C 10.512874 11.390699 11.470435 10.711317 9.816813 29 C 9.563077 10.378014 10.344478 9.516558 8.661263 30 C 8.235259 9.107336 9.142949 8.332719 7.410636 31 C 11.874681 12.704809 12.722643 11.944646 11.101133 32 H 5.080574 5.342144 5.606372 5.494554 5.187973 33 H 4.342706 5.493372 6.405759 6.273211 5.288765 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889673 4.887315 3.922915 2.705107 37 H 7.373762 8.577651 9.255139 8.855636 7.743025 38 H 9.095114 10.202213 10.681314 10.143345 9.077810 39 H 11.158337 12.159852 12.469862 11.843456 10.861274 40 H 9.973822 10.692075 10.518526 9.628861 8.861473 41 H 7.565660 8.370776 8.294150 7.412836 6.527034 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250810 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561568 13.811928 14.033679 13.027208 11.697748 33 H 9.555843 10.908424 11.468521 10.769625 9.398358 34 H 9.038777 10.321382 10.698953 9.861155 8.512345 35 H 11.270728 12.297685 12.211102 11.068546 9.921858 36 H 6.274915 7.346566 7.334562 6.233371 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488958 9.597129 8.568688 7.281098 43 H 7.718108 8.967581 9.323444 8.503238 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088311 5.278542 3.877398 0.000000 35 H 13.419806 6.261020 7.391815 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263584 7.076418 10.179764 38 H 4.588183 12.562389 9.287641 8.956621 11.550611 39 H 2.678195 14.696084 11.626625 11.137063 13.265667 40 H 2.681361 13.367242 11.395947 10.372160 11.184400 41 H 4.606064 10.951511 8.968743 7.955452 9.059516 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516258 10.423532 8.900890 43 H 3.316838 6.057360 7.686099 9.792418 9.029853 41 42 43 41 H 0.000000 42 H 6.538369 0.000000 43 H 6.659980 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698292354 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000027 -0.000015 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1754 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000159 -0.000000043 -0.000000137 2 9 -0.000000545 0.000000239 0.000000249 3 9 -0.000000275 0.000000152 0.000000084 4 8 -0.000000178 0.000000132 -0.000000149 5 1 -0.000000090 0.000000102 -0.000000059 6 7 -0.000000502 0.000000393 -0.000000360 7 7 -0.000000456 0.000000341 -0.000000249 8 7 -0.000000352 0.000000271 -0.000000256 9 7 0.000000181 -0.000000128 0.000000038 10 7 0.000000854 -0.000000580 0.000000316 11 6 -0.000000527 0.000000396 -0.000000335 12 6 -0.000000325 0.000000292 -0.000000393 13 6 -0.000000195 0.000000197 -0.000000238 14 6 -0.000000134 0.000000058 -0.000000046 15 6 -0.000000321 0.000000230 0.000000036 16 6 -0.000000381 0.000000166 0.000000088 17 6 -0.000000495 0.000000152 0.000000183 18 6 -0.000000550 0.000000197 0.000000264 19 6 -0.000000417 0.000000255 0.000000270 20 6 -0.000000372 0.000000108 0.000000115 21 6 -0.000000066 0.000000042 0.000000007 22 6 0.000000086 -0.000000025 -0.000000061 23 6 0.000000305 -0.000000152 -0.000000054 24 6 0.000000310 -0.000000175 -0.000000030 25 6 0.000000431 -0.000000274 0.000000085 26 6 0.000000558 -0.000000332 0.000000057 27 6 0.000000681 -0.000000415 0.000000109 28 6 0.000000647 -0.000000417 0.000000208 29 6 0.000000509 -0.000000371 0.000000224 30 6 0.000000401 -0.000000263 0.000000183 31 6 0.000000779 -0.000000524 0.000000235 32 1 -0.000000652 0.000000469 -0.000000312 33 1 -0.000000262 0.000000284 -0.000000413 34 1 -0.000000332 0.000000191 0.000000031 35 1 -0.000000616 0.000000230 0.000000377 36 1 -0.000000063 0.000000016 0.000000026 37 1 0.000000400 -0.000000180 -0.000000114 38 1 0.000000590 -0.000000309 -0.000000026 39 1 0.000000784 -0.000000455 0.000000074 40 1 0.000000496 -0.000000385 0.000000299 41 1 0.000000295 -0.000000235 0.000000192 42 1 -0.000000226 0.000000179 -0.000000193 43 1 -0.000000133 0.000000171 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000854 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000013 Search for a local minimum. Step number 72 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 72 DE= 1.82D-11 DEPred=-1.36D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00370 0.00472 0.00524 0.00891 Eigenvalues --- 0.01226 0.01475 0.01486 0.01623 0.01737 Eigenvalues --- 0.01759 0.01797 0.01952 0.01986 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02160 0.02168 0.02230 Eigenvalues --- 0.02256 0.02298 0.02327 0.02420 0.02445 Eigenvalues --- 0.02517 0.03724 0.04600 0.04836 0.05510 Eigenvalues --- 0.05672 0.06298 0.06518 0.07160 0.07692 Eigenvalues --- 0.07906 0.08003 0.09500 0.12684 0.13207 Eigenvalues --- 0.15377 0.15525 0.15742 0.15936 0.15987 Eigenvalues --- 0.15996 0.16003 0.16007 0.16026 0.16112 Eigenvalues --- 0.16278 0.17198 0.19205 0.19765 0.22034 Eigenvalues --- 0.22769 0.22853 0.23053 0.23464 0.23788 Eigenvalues --- 0.23966 0.24287 0.24503 0.24598 0.24903 Eigenvalues --- 0.25071 0.25123 0.25311 0.25727 0.25813 Eigenvalues --- 0.26274 0.27851 0.31300 0.32775 0.33718 Eigenvalues --- 0.34384 0.34673 0.35014 0.35128 0.35307 Eigenvalues --- 0.35382 0.35405 0.35466 0.35574 0.35682 Eigenvalues --- 0.35954 0.35982 0.36366 0.36823 0.38724 Eigenvalues --- 0.39282 0.39695 0.40475 0.41413 0.41913 Eigenvalues --- 0.42633 0.43125 0.44145 0.44407 0.44931 Eigenvalues --- 0.45209 0.45863 0.46050 0.46134 0.48217 Eigenvalues --- 0.48729 0.49664 0.50622 0.50783 0.51168 Eigenvalues --- 0.52277 0.53176 0.53566 0.54866 0.55033 Eigenvalues --- 0.58760 0.64814 1.25578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.77163818D-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= 6.63730759D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003154 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 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0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.772783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324020 7.730575 2 9 0 -0.344252 7.440163 1.384533 3 9 0 2.915356 10.184018 4.809391 4 8 0 2.686181 5.923225 5.016099 5 1 0 1.735404 5.738939 4.989466 6 7 0 5.236105 6.059178 1.637513 7 7 0 4.965885 8.136658 2.516513 8 7 0 4.761265 7.181193 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067844 9.174041 15.990753 11 6 0 5.245781 7.410729 1.445528 12 6 0 4.924328 5.954571 2.918373 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417228 3.178970 17 6 0 0.432390 8.130342 2.249844 18 6 0 0.407836 9.530793 2.237802 19 6 0 1.238047 10.189716 3.119849 20 6 0 2.024340 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183978 7.111989 7.598934 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077580 6.425056 12.172562 27 6 0 0.734540 6.900029 13.431555 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762312 9.173457 12.570016 30 6 0 1.104872 8.688511 11.315135 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470912 7.871223 0.493523 33 1 0 4.804864 5.041983 3.483011 34 1 0 1.166299 6.335718 3.134647 35 1 0 -0.299552 10.040789 1.586729 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592147 4.604222 9.982734 38 1 0 1.201882 5.356307 12.037512 39 1 0 0.591760 6.210781 14.256199 40 1 0 0.638817 10.238799 12.729907 41 1 0 1.251170 9.371923 10.487405 42 1 0 4.648196 8.594785 4.955048 43 1 0 4.966105 6.936343 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754259 5.697455 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703123 4.777766 4.227816 4.255529 10 N 9.385755 14.711371 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638232 5.260905 12 C 5.576994 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649359 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928569 8.468973 7.352169 7.245713 27 C 6.088151 12.107283 9.480625 8.693845 8.580136 28 C 6.798244 12.317182 9.330748 9.185171 9.089407 29 C 6.343470 11.372943 8.116904 8.445527 8.378995 30 C 5.031726 10.113120 6.916582 7.058696 7.007969 31 C 8.225624 13.629196 10.574159 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055433 5.636492 2.759667 3.489518 34 H 4.813267 2.562121 4.546799 2.453579 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723244 5.253965 5.122581 38 H 4.416056 10.964441 8.859375 7.198943 7.078560 39 H 6.773700 12.964077 10.508468 9.478858 9.348952 40 H 7.177345 11.726734 8.241371 9.072965 9.020292 41 H 4.984250 9.441364 5.972341 6.624799 6.607601 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904143 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598614 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789567 18 C 5.977009 4.774631 5.097620 6.925940 13.765799 19 C 5.936593 4.298353 4.646000 6.192458 12.976792 20 C 5.276629 3.572546 3.634058 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844113 2.312913 7.792433 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332010 10.549303 9.482358 3.731144 4.842262 27 C 12.651899 11.771647 10.750398 4.874951 3.516312 28 C 13.065179 11.958829 11.054002 5.079760 2.596639 29 C 12.216103 10.946137 10.139628 4.228818 3.520029 30 C 10.846052 9.624329 8.787647 2.840786 4.844834 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708040 5.831786 13.223414 35 H 6.819040 5.675830 6.109615 7.846293 14.431939 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221608 8.922145 7.689549 3.348689 7.728849 38 H 11.177163 10.608841 9.457289 4.089596 5.640516 39 H 13.447088 12.675260 11.606774 5.838268 3.496379 40 H 12.713988 11.289638 10.589200 4.865105 3.502314 41 H 10.255466 8.880322 8.148355 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860369 2.410280 20 C 4.620656 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550529 10.032888 8.143130 7.334169 8.308108 27 C 12.817057 11.356725 9.378813 8.593871 9.504052 28 C 13.086505 11.800913 9.638316 8.875975 9.655151 29 C 12.122827 10.992625 8.711874 7.961548 8.634234 30 C 10.779100 9.621241 7.369369 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764568 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871110 38 H 11.522322 9.867787 8.189731 7.385168 8.449949 39 H 13.682583 12.140144 10.260358 9.483563 10.437562 40 H 12.512366 11.531973 9.160556 8.449957 8.999849 41 H 10.077636 9.080784 6.732687 5.969647 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516284 4.321196 23 C 6.512957 7.711422 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076701 7.444530 6.350605 25 C 7.919045 8.924043 9.173563 8.481152 7.461418 26 C 9.048758 10.088836 10.430418 9.805613 8.779364 27 C 10.275371 11.253250 11.503381 10.835444 9.863225 28 C 10.512875 11.390702 11.470439 10.711322 9.816816 29 C 9.563067 10.378000 10.344466 9.516552 8.661261 30 C 8.235247 9.107321 9.142936 8.332711 7.410634 31 C 11.874683 12.704812 12.722648 11.944651 11.101137 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342711 5.493377 6.405763 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095140 10.202247 10.681347 10.143367 9.077820 39 H 11.158358 12.159880 12.469891 11.843476 10.861284 40 H 9.973803 10.692049 10.518502 9.628847 8.861468 41 H 7.565636 8.370744 8.294119 7.412817 6.527025 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650921 7.248797 8.696735 34 H 3.901321 4.644150 6.322355 6.649232 8.022106 35 H 6.056277 7.133890 9.250816 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133695 5.936092 7.128257 43 H 2.765434 3.474371 5.223346 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033680 13.027218 11.697758 33 H 9.555827 10.908410 11.468517 10.769631 9.398365 34 H 9.038792 10.321394 10.698953 9.861144 8.512332 35 H 11.270753 12.297708 12.211108 11.068532 9.921842 36 H 6.274913 7.346564 7.334563 6.233377 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339636 9.488945 9.597130 8.568704 7.281115 43 H 7.718084 8.967561 9.323442 8.503253 7.176490 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088311 5.278542 3.877403 0.000000 35 H 13.419811 6.261020 7.391820 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526666 5.863208 37 H 6.619137 10.759333 7.263580 7.076421 10.179769 38 H 4.588183 12.562369 9.287614 8.956647 11.550652 39 H 2.678195 14.696069 11.626604 11.137084 13.265703 40 H 2.681361 13.367260 11.395961 10.372140 11.184371 41 H 4.606064 10.951530 8.968760 7.955426 9.059479 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552197 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516227 10.423510 8.900917 43 H 3.316838 6.057357 7.686058 9.792387 9.029881 41 42 43 41 H 0.000000 42 H 6.538403 0.000000 43 H 6.660015 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697419341 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000043 0.000025 -0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1723 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2112 306. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 0.000000139 -0.000000044 -0.000000087 2 9 -0.000000549 0.000000227 0.000000235 3 9 -0.000000296 0.000000138 0.000000072 4 8 -0.000000112 0.000000118 -0.000000140 5 1 -0.000000163 0.000000090 -0.000000066 6 7 -0.000000460 0.000000403 -0.000000420 7 7 -0.000000451 0.000000337 -0.000000261 8 7 -0.000000318 0.000000276 -0.000000287 9 7 0.000000173 -0.000000096 0.000000044 10 7 0.000000870 -0.000000582 0.000000308 11 6 -0.000000556 0.000000397 -0.000000311 12 6 -0.000000363 0.000000323 -0.000000367 13 6 -0.000000239 0.000000176 -0.000000217 14 6 -0.000000192 0.000000190 -0.000000136 15 6 -0.000000271 0.000000055 0.000000078 16 6 -0.000000348 0.000000198 0.000000096 17 6 -0.000000480 0.000000263 0.000000209 18 6 -0.000000515 0.000000208 0.000000306 19 6 -0.000000518 0.000000169 0.000000190 20 6 -0.000000320 0.000000181 0.000000132 21 6 -0.000000039 0.000000028 -0.000000067 22 6 0.000000076 -0.000000066 0.000000006 23 6 0.000000323 -0.000000137 -0.000000116 24 6 0.000000311 -0.000000211 0.000000054 25 6 0.000000424 -0.000000259 0.000000062 26 6 0.000000568 -0.000000330 0.000000004 27 6 0.000000664 -0.000000430 0.000000103 28 6 0.000000660 -0.000000445 0.000000188 29 6 0.000000530 -0.000000334 0.000000225 30 6 0.000000423 -0.000000318 0.000000143 31 6 0.000000738 -0.000000492 0.000000316 32 1 -0.000000650 0.000000461 -0.000000313 33 1 -0.000000267 0.000000266 -0.000000395 34 1 -0.000000348 0.000000173 0.000000030 35 1 -0.000000599 0.000000213 0.000000396 36 1 -0.000000079 0.000000052 0.000000049 37 1 0.000000405 -0.000000184 -0.000000123 38 1 0.000000569 -0.000000317 -0.000000028 39 1 0.000000771 -0.000000467 0.000000088 40 1 0.000000504 -0.000000362 0.000000309 41 1 0.000000310 -0.000000221 0.000000191 42 1 -0.000000222 0.000000195 -0.000000193 43 1 -0.000000103 0.000000157 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000016 Search for a local minimum. Step number 73 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 73 DE= -3.96D-11 DEPred=-3.77D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00376 0.00469 0.00524 0.00895 Eigenvalues --- 0.01229 0.01474 0.01484 0.01623 0.01737 Eigenvalues --- 0.01759 0.01795 0.01952 0.01991 0.02013 Eigenvalues --- 0.02019 0.02053 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02134 0.02160 0.02168 0.02223 Eigenvalues --- 0.02252 0.02297 0.02322 0.02420 0.02445 Eigenvalues --- 0.02518 0.03723 0.04601 0.04834 0.05511 Eigenvalues --- 0.05674 0.06311 0.06520 0.07173 0.07697 Eigenvalues --- 0.07907 0.08003 0.09503 0.12684 0.13214 Eigenvalues --- 0.15380 0.15508 0.15744 0.15937 0.15988 Eigenvalues --- 0.15996 0.16003 0.16007 0.16027 0.16112 Eigenvalues --- 0.16277 0.17183 0.19199 0.19741 0.22036 Eigenvalues --- 0.22771 0.22868 0.23055 0.23457 0.23788 Eigenvalues --- 0.23963 0.24288 0.24503 0.24591 0.24902 Eigenvalues --- 0.25072 0.25122 0.25316 0.25722 0.25813 Eigenvalues --- 0.26290 0.27851 0.31303 0.32770 0.33723 Eigenvalues --- 0.34382 0.34684 0.35016 0.35124 0.35307 Eigenvalues --- 0.35382 0.35405 0.35466 0.35574 0.35675 Eigenvalues --- 0.35955 0.35983 0.36368 0.36828 0.38731 Eigenvalues --- 0.39286 0.39697 0.40454 0.41414 0.41912 Eigenvalues --- 0.42618 0.43101 0.44159 0.44418 0.44932 Eigenvalues --- 0.45200 0.45862 0.46051 0.46128 0.48224 Eigenvalues --- 0.48730 0.49701 0.50634 0.50789 0.51151 Eigenvalues --- 0.52274 0.53173 0.53583 0.54864 0.55047 Eigenvalues --- 0.58774 0.64830 1.25576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.96895296D-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= 6.39827998D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004811 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85543 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00008 -0.00008 -3.08460 D80 0.05685 -0.00000 0.00000 -0.00007 -0.00007 0.05678 D81 0.06747 -0.00000 0.00000 -0.00008 -0.00008 0.06739 D82 -3.07434 -0.00000 0.00000 -0.00008 -0.00008 -3.07442 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.469858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176988 5.324019 7.730580 2 9 0 -0.344250 7.440122 1.384534 3 9 0 2.915328 10.184019 4.809387 4 8 0 2.686197 5.923224 5.016104 5 1 0 1.735423 5.738929 4.989469 6 7 0 5.236113 6.059204 1.637509 7 7 0 4.965880 8.136681 2.516512 8 7 0 4.761267 7.181213 3.467744 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067839 9.174049 15.990753 11 6 0 5.245780 7.410755 1.445526 12 6 0 4.924337 5.954593 2.918369 13 6 0 4.394759 7.545831 4.820637 14 6 0 2.881730 7.326968 5.121205 15 6 0 1.988124 8.114293 4.089122 16 6 0 1.182033 7.417206 3.178971 17 6 0 0.432383 8.130311 2.249844 18 6 0 0.407813 9.530761 2.237801 19 6 0 1.238017 10.189696 3.119846 20 6 0 2.024318 9.510120 4.007807 21 6 0 2.527476 7.837071 6.468330 22 6 0 2.183985 7.111989 7.598936 23 6 0 1.745914 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077496 6.425051 12.172544 27 6 0 0.734457 6.900025 13.431536 28 6 0 0.573812 8.280423 13.638679 29 6 0 0.762397 9.173465 12.570034 30 6 0 1.104956 8.688517 11.315154 31 6 0 0.219769 8.774277 14.936544 32 1 0 5.470907 7.871252 0.493522 33 1 0 4.804879 5.042004 3.483006 34 1 0 1.166313 6.335697 3.134649 35 1 0 -0.299581 10.040749 1.586727 36 1 0 2.528190 8.913195 6.597672 37 1 0 1.592175 4.604220 9.982740 38 1 0 1.201724 5.356294 12.037479 39 1 0 0.591609 6.210773 14.256165 40 1 0 0.638968 10.238813 12.729940 41 1 0 1.251318 9.371934 10.487439 42 1 0 4.648187 8.594803 4.955047 43 1 0 4.966113 6.936364 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857423 5.754250 5.697451 4.235028 4.857267 7 N 6.547938 5.473943 3.695082 4.042809 4.722350 8 N 5.319722 5.520245 3.771517 2.878519 3.681245 9 N 2.616287 7.703124 4.777765 4.227816 4.255531 10 N 9.385757 14.711374 11.616465 11.772659 11.665335 11 C 7.298894 5.590440 4.943436 4.638236 5.260907 12 C 5.576999 5.684845 5.049763 3.067694 3.808562 13 C 4.280505 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479392 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529972 17 C 6.399796 1.352140 4.115092 4.195606 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852296 2.900118 2.407689 2.686369 22 C 1.792823 6.717026 4.213528 2.887283 2.982586 23 C 1.704732 8.485614 6.655282 4.478257 4.390330 24 C 2.575649 8.616449 6.110571 4.933669 4.883936 25 C 4.012792 9.845778 7.107443 6.396317 6.323455 26 C 4.706612 10.928535 8.468975 7.352169 7.245702 27 C 6.088152 12.107253 9.480626 8.693845 8.580127 28 C 6.798245 12.317183 9.330743 9.185171 9.089409 29 C 6.343471 11.372975 8.116895 8.445528 8.379009 30 C 5.031726 10.113155 6.916573 7.058697 7.007985 31 C 8.225625 13.629199 10.574154 10.612583 10.509750 32 H 8.349450 5.898799 5.523275 5.657134 6.222073 33 H 5.002722 6.055418 5.636489 2.759665 3.489513 34 H 4.813266 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850260 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435640 9.258576 7.723242 5.253964 5.122581 38 H 4.416057 10.964379 8.859383 7.198943 7.078537 39 H 6.773701 12.964028 10.508471 9.478857 9.348936 40 H 7.177346 11.726791 8.241357 9.072967 9.020313 41 H 4.984250 9.441431 5.972327 6.624801 6.607628 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615690 14.421152 13.568987 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585486 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446278 1.448308 4.683714 12.138260 14 C 4.391637 3.432745 2.507556 3.796570 11.413095 15 C 4.558863 3.367586 2.991166 4.689113 12.124310 16 C 4.544869 3.908195 3.598611 5.629371 12.991937 17 C 5.266902 4.541337 4.596010 6.678353 13.789568 18 C 5.977001 4.774632 5.097617 6.925939 13.765798 19 C 5.936586 4.298354 4.645998 6.192456 12.976789 20 C 5.276623 3.572545 3.634056 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505349 8.025897 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332029 10.549320 9.482378 3.731146 4.842262 27 C 12.651915 11.771661 10.750415 4.874951 3.516312 28 C 13.065180 11.958826 11.054002 5.079759 2.596639 29 C 12.216090 10.946118 10.139612 4.228815 3.520029 30 C 10.846039 9.624311 8.787629 2.840783 4.844834 31 C 14.470648 13.311247 12.437702 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508760 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345244 4.249982 3.708038 5.831788 13.223418 35 H 6.819031 5.675831 6.109612 7.846293 14.431938 36 H 6.330981 4.816759 4.216971 2.561369 9.748712 37 H 9.221613 8.922148 7.689552 3.348689 7.728855 38 H 11.177197 10.608875 9.457327 4.089600 5.640515 39 H 13.447114 12.675284 11.606801 5.838270 3.496379 40 H 12.713964 11.289607 10.589171 4.865101 3.502314 41 H 10.255439 8.880287 8.148320 2.475497 5.662667 42 H 4.216750 2.501451 2.055017 4.795846 12.015125 43 H 3.994597 3.239327 2.082121 4.546574 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302747 1.558043 0.000000 15 C 4.253926 3.828357 2.578790 1.575947 0.000000 16 C 4.418021 4.026411 3.610155 2.582516 1.401459 17 C 4.932897 5.035705 4.759308 3.858675 2.409051 18 C 5.341165 5.800960 5.148469 4.392151 2.816230 19 C 5.156357 5.618331 4.455079 3.860368 2.410280 20 C 4.620652 4.715798 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545881 3.576966 2.583063 3.655376 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016735 6.190188 7.090645 26 C 11.550546 10.032909 8.143151 7.334173 8.308098 27 C 12.817071 11.356743 9.378831 8.593874 9.504043 28 C 13.086504 11.800915 9.638315 8.875975 9.655150 29 C 12.122811 10.992612 8.711854 7.961544 8.634242 30 C 10.779084 9.621227 7.369348 6.586027 7.302415 31 C 14.461243 13.210606 11.012320 10.272372 11.010415 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211941 34 H 4.544330 3.783485 3.837948 2.805652 2.179403 35 H 6.139042 6.764559 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926673 6.569236 5.719339 6.871108 38 H 11.522355 9.867825 8.189771 7.385176 8.449933 39 H 13.682607 12.140172 10.260386 9.483567 10.437548 40 H 12.512338 11.531949 9.160523 8.449951 8.999863 41 H 10.077606 9.080755 6.732646 5.969639 6.562241 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785934 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612310 7.705745 8.076698 7.444527 6.350604 25 C 7.919044 8.924041 9.173560 8.481148 7.461416 26 C 9.048738 10.088808 10.430390 9.805593 8.779354 27 C 10.275354 11.253226 11.503356 10.835426 9.863215 28 C 10.512876 11.390702 11.470437 10.711318 9.816813 29 C 9.563086 10.378025 10.344489 9.516564 8.661266 30 C 8.235269 9.107348 9.142961 8.332726 7.410640 31 C 11.874684 12.704812 12.722646 11.944647 11.101133 32 H 5.080574 5.342144 5.606371 5.494553 5.187973 33 H 4.342699 5.493364 6.405753 6.273207 5.288761 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889675 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855636 7.743024 38 H 9.095104 10.202198 10.681300 10.143336 9.077806 39 H 11.158329 12.159841 12.469851 11.843448 10.861270 40 H 9.973835 10.692093 10.518543 9.628872 8.861478 41 H 7.565677 8.370797 8.294170 7.412849 6.527040 42 H 4.068832 5.030594 5.122520 4.188186 2.935941 43 H 4.478333 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516822 1.405214 27 C 7.251153 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358961 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770207 2.428847 30 C 5.122521 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680932 5.300453 6.650928 7.248802 8.696740 34 H 3.901323 4.644151 6.322354 6.649233 8.022107 35 H 6.056277 7.133890 9.250811 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239174 4.873188 2.723104 2.752475 2.168672 39 H 8.187967 6.904097 5.071018 4.664931 3.412207 40 H 6.967250 6.204136 5.926434 4.637627 3.412122 41 H 4.487496 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906556 6.133696 5.936093 7.128256 43 H 2.765435 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561573 13.811932 14.033678 13.027202 11.697742 33 H 9.555850 10.908430 11.468522 10.769620 9.398353 34 H 9.038773 10.321378 10.698956 9.861165 8.512355 35 H 11.270720 12.297678 12.211105 11.068560 9.921872 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316073 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339659 9.488963 9.597126 8.568678 7.281087 43 H 7.718118 8.967589 9.323443 8.503228 7.176462 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088314 5.278543 3.877390 0.000000 35 H 13.419810 6.261018 7.391809 4.274613 0.000000 36 H 8.653606 6.856083 5.465398 4.526669 5.863210 37 H 6.619143 10.759337 7.263585 7.076420 10.179765 38 H 4.588183 12.562399 9.287654 8.956610 11.550595 39 H 2.678195 14.696091 11.626634 11.137056 13.265654 40 H 2.681361 13.367232 11.395939 10.372175 11.184422 41 H 4.606064 10.951500 8.968733 7.955468 9.059540 42 H 10.921235 4.594083 3.848875 4.532202 6.157657 43 H 10.699450 5.142673 2.790223 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633442 2.222615 0.000000 39 H 8.349009 4.673789 2.454576 0.000000 40 H 6.552185 6.340690 4.963384 4.307750 0.000000 41 H 4.119604 4.806454 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516272 10.423542 8.900874 43 H 3.316839 6.057360 7.686119 9.792431 9.029837 41 42 43 41 H 0.000000 42 H 6.538349 0.000000 43 H 6.659959 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698574614 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000066 -0.000039 0.000021 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3212 1095. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.78D-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 0.000000184 -0.000000071 -0.000000191 2 9 -0.000000531 0.000000257 0.000000272 3 9 -0.000000255 0.000000160 0.000000100 4 8 -0.000000266 0.000000131 -0.000000160 5 1 0.000000010 0.000000119 -0.000000052 6 7 -0.000000544 0.000000386 -0.000000295 7 7 -0.000000458 0.000000353 -0.000000244 8 7 -0.000000386 0.000000274 -0.000000223 9 7 0.000000174 -0.000000154 0.000000064 10 7 0.000000840 -0.000000571 0.000000343 11 6 -0.000000502 0.000000395 -0.000000366 12 6 -0.000000284 0.000000244 -0.000000429 13 6 -0.000000169 0.000000200 -0.000000276 14 6 -0.000000031 -0.000000080 0.000000021 15 6 -0.000000366 0.000000429 0.000000017 16 6 -0.000000434 0.000000131 0.000000062 17 6 -0.000000525 0.000000029 0.000000131 18 6 -0.000000564 0.000000228 0.000000246 19 6 -0.000000312 0.000000263 0.000000363 20 6 -0.000000443 0.000000085 0.000000059 21 6 -0.000000092 0.000000079 0.000000045 22 6 0.000000072 -0.000000011 -0.000000073 23 6 0.000000281 -0.000000121 0.000000026 24 6 0.000000312 -0.000000168 -0.000000108 25 6 0.000000436 -0.000000297 0.000000105 26 6 0.000000561 -0.000000329 0.000000059 27 6 0.000000701 -0.000000462 0.000000109 28 6 0.000000638 -0.000000388 0.000000230 29 6 0.000000502 -0.000000365 0.000000178 30 6 0.000000390 -0.000000244 0.000000201 31 6 0.000000797 -0.000000541 0.000000197 32 1 -0.000000656 0.000000480 -0.000000307 33 1 -0.000000256 0.000000306 -0.000000425 34 1 -0.000000320 0.000000203 0.000000037 35 1 -0.000000632 0.000000236 0.000000367 36 1 -0.000000046 0.000000004 0.000000005 37 1 0.000000401 -0.000000165 -0.000000120 38 1 0.000000598 -0.000000288 -0.000000020 39 1 0.000000789 -0.000000443 0.000000068 40 1 0.000000491 -0.000000401 0.000000298 41 1 0.000000285 -0.000000250 0.000000203 42 1 -0.000000225 0.000000169 -0.000000192 43 1 -0.000000167 0.000000188 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000840 RMS 0.000000331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000035 Search for a local minimum. Step number 74 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 74 DE= 1.86D-11 DEPred=-8.47D-12 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00364 0.00473 0.00524 0.00891 Eigenvalues --- 0.01225 0.01474 0.01486 0.01623 0.01737 Eigenvalues --- 0.01759 0.01798 0.01952 0.01983 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02168 0.02232 Eigenvalues --- 0.02259 0.02300 0.02330 0.02420 0.02445 Eigenvalues --- 0.02519 0.03727 0.04599 0.04836 0.05510 Eigenvalues --- 0.05671 0.06293 0.06515 0.07154 0.07687 Eigenvalues --- 0.07903 0.08003 0.09501 0.12684 0.13196 Eigenvalues --- 0.15369 0.15520 0.15744 0.15933 0.15987 Eigenvalues --- 0.15996 0.16004 0.16007 0.16026 0.16113 Eigenvalues --- 0.16278 0.17197 0.19197 0.19763 0.22034 Eigenvalues --- 0.22770 0.22852 0.23054 0.23462 0.23790 Eigenvalues --- 0.23967 0.24288 0.24506 0.24595 0.24902 Eigenvalues --- 0.25071 0.25122 0.25312 0.25734 0.25815 Eigenvalues --- 0.26275 0.27846 0.31304 0.32761 0.33712 Eigenvalues --- 0.34385 0.34672 0.35013 0.35125 0.35305 Eigenvalues --- 0.35382 0.35405 0.35463 0.35574 0.35678 Eigenvalues --- 0.35955 0.35984 0.36369 0.36820 0.38726 Eigenvalues --- 0.39272 0.39692 0.40454 0.41414 0.41912 Eigenvalues --- 0.42604 0.43150 0.44151 0.44429 0.44932 Eigenvalues --- 0.45200 0.45861 0.46053 0.46140 0.48200 Eigenvalues --- 0.48732 0.49670 0.50627 0.50781 0.51157 Eigenvalues --- 0.52277 0.53134 0.53576 0.54861 0.55032 Eigenvalues --- 0.58758 0.64811 1.25571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.88613097D-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: 0.37527 0.62473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003007 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 0.00000 -0.00000 1.83184 A22 1.94659 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.438587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176977 5.324019 7.730577 2 9 0 -0.344253 7.440148 1.384536 3 9 0 2.915347 10.184018 4.809389 4 8 0 2.686188 5.923225 5.016101 5 1 0 1.735413 5.738935 4.989467 6 7 0 5.236108 6.059187 1.637511 7 7 0 4.965882 8.136666 2.516511 8 7 0 4.761267 7.181200 3.467744 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245780 7.410737 1.445526 12 6 0 4.924333 5.954579 2.918371 13 6 0 4.394760 7.545822 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988128 8.114300 4.089123 16 6 0 1.182032 7.417220 3.178972 17 6 0 0.432386 8.130331 2.249846 18 6 0 0.407827 9.530781 2.237803 19 6 0 1.238036 10.189709 3.119849 20 6 0 2.024332 9.510126 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598934 23 6 0 1.745905 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077548 6.425054 12.172555 27 6 0 0.734508 6.900027 13.431548 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762343 9.173460 12.570022 30 6 0 1.104904 8.688513 11.315142 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470908 7.871232 0.493521 33 1 0 4.804872 5.041991 3.483010 34 1 0 1.166304 6.335710 3.134649 35 1 0 -0.299565 10.040774 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592158 4.604221 9.982736 38 1 0 1.201823 5.356302 12.037499 39 1 0 0.591702 6.210778 14.256186 40 1 0 0.638873 10.238804 12.729918 41 1 0 1.251226 9.371927 10.487418 42 1 0 4.648194 8.594792 4.955046 43 1 0 4.966109 6.936352 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616469 11.772659 11.665333 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684854 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888334 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928554 8.468974 7.352169 7.245708 27 C 6.088151 12.107268 9.480626 8.693845 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372952 8.116901 8.445528 8.379000 30 C 5.031726 10.113130 6.916578 7.058697 7.007975 31 C 8.225624 13.629194 10.574157 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002719 6.055431 5.636492 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416056 10.964415 8.859379 7.198943 7.078551 39 H 6.773700 12.964056 10.508469 9.478857 9.348946 40 H 7.177346 11.726752 8.241366 9.072966 9.020299 41 H 4.984250 9.441387 5.972336 6.624800 6.607611 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266910 4.541336 4.596013 6.678351 13.789564 18 C 5.977008 4.774632 5.097620 6.925938 13.765796 19 C 5.936592 4.298354 4.646000 6.192456 12.976789 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025895 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332018 10.549310 9.482366 3.731145 4.842262 27 C 12.651905 11.771653 10.750405 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216099 10.946130 10.139623 4.228817 3.520029 30 C 10.846047 9.624323 8.787641 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675831 6.109615 7.846291 14.431935 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922147 7.689551 3.348689 7.728852 38 H 11.177176 10.608854 9.457304 4.089597 5.640516 39 H 13.447098 12.675270 11.606785 5.838269 3.496379 40 H 12.713979 11.289627 10.589190 4.865103 3.502314 41 H 10.255456 8.880310 8.148343 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876997 7.209600 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550535 10.032896 8.143139 7.334171 8.308103 27 C 12.817063 11.356733 9.378821 8.593872 9.504048 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122822 10.992621 8.711867 7.961546 8.634236 30 C 10.779095 9.621236 7.369362 6.586029 7.302408 31 C 14.461245 13.210605 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871108 38 H 11.522335 9.867802 8.189747 7.385171 8.449942 39 H 13.682593 12.140155 10.260369 9.483564 10.437556 40 H 12.512356 11.531965 9.160545 8.449954 8.999853 41 H 10.077625 9.080773 6.732672 5.969644 6.562227 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705744 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048748 10.088823 10.430405 9.805604 8.779359 27 C 10.275363 11.253239 11.503369 10.835436 9.863220 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563072 10.378007 10.344472 9.516555 8.661262 30 C 8.235254 9.107329 9.142943 8.332715 7.410635 31 C 11.874681 12.704809 12.722644 11.944648 11.101135 32 H 5.080574 5.342145 5.606373 5.494556 5.187974 33 H 4.342709 5.493375 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095125 10.202227 10.681327 10.143354 9.077814 39 H 11.158345 12.159863 12.469874 11.843464 10.861278 40 H 9.973813 10.692063 10.518515 9.628855 8.861471 41 H 7.565649 8.370761 8.294136 7.412827 6.527030 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300453 6.650924 7.248799 8.696737 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967255 6.204138 5.926431 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561563 13.811924 14.033680 13.027212 11.697753 33 H 9.555836 10.908417 11.468519 10.769627 9.398361 34 H 9.038783 10.321386 10.698952 9.861150 8.512339 35 H 11.270738 12.297694 12.211104 11.068539 9.921850 36 H 6.274914 7.346565 7.334563 6.233374 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339646 9.488953 9.597130 8.568696 7.281106 43 H 7.718098 8.967573 9.323444 8.503245 7.176480 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877402 0.000000 35 H 13.419807 6.261021 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179765 38 H 4.588183 12.562381 9.287629 8.956631 11.550628 39 H 2.678195 14.696078 11.626616 11.137071 13.265681 40 H 2.681361 13.367250 11.395953 10.372151 11.184386 41 H 4.606064 10.951519 8.968750 7.955440 9.059499 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516245 10.423523 8.900902 43 H 3.316838 6.057359 7.686082 9.792405 9.029865 41 42 43 41 H 0.000000 42 H 6.538384 0.000000 43 H 6.659995 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697845886 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000042 0.000024 -0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2862 2614. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000158 -0.000000061 -0.000000144 2 9 -0.000000539 0.000000241 0.000000254 3 9 -0.000000220 0.000000200 0.000000132 4 8 -0.000000130 0.000000152 -0.000000144 5 1 -0.000000148 0.000000082 -0.000000061 6 7 -0.000000471 0.000000416 -0.000000439 7 7 -0.000000458 0.000000296 -0.000000240 8 7 -0.000000333 0.000000318 -0.000000275 9 7 0.000000184 -0.000000083 0.000000017 10 7 0.000000862 -0.000000582 0.000000310 11 6 -0.000000539 0.000000394 -0.000000316 12 6 -0.000000351 0.000000323 -0.000000349 13 6 -0.000000231 0.000000178 -0.000000240 14 6 -0.000000161 0.000000161 -0.000000127 15 6 -0.000000318 0.000000059 0.000000034 16 6 -0.000000349 0.000000211 0.000000108 17 6 -0.000000448 0.000000315 0.000000229 18 6 -0.000000506 0.000000217 0.000000326 19 6 -0.000000555 0.000000091 0.000000128 20 6 -0.000000418 0.000000119 0.000000078 21 6 -0.000000040 0.000000024 -0.000000059 22 6 0.000000076 -0.000000030 -0.000000010 23 6 0.000000310 -0.000000174 -0.000000061 24 6 0.000000308 -0.000000186 0.000000019 25 6 0.000000423 -0.000000263 0.000000084 26 6 0.000000558 -0.000000332 0.000000041 27 6 0.000000667 -0.000000420 0.000000107 28 6 0.000000648 -0.000000433 0.000000213 29 6 0.000000523 -0.000000350 0.000000232 30 6 0.000000416 -0.000000283 0.000000153 31 6 0.000000762 -0.000000508 0.000000271 32 1 -0.000000652 0.000000460 -0.000000307 33 1 -0.000000265 0.000000257 -0.000000399 34 1 -0.000000338 0.000000192 0.000000031 35 1 -0.000000575 0.000000198 0.000000417 36 1 -0.000000075 0.000000040 0.000000046 37 1 0.000000398 -0.000000202 -0.000000104 38 1 0.000000576 -0.000000326 -0.000000031 39 1 0.000000771 -0.000000464 0.000000082 40 1 0.000000505 -0.000000366 0.000000305 41 1 0.000000310 -0.000000224 0.000000189 42 1 -0.000000223 0.000000183 -0.000000190 43 1 -0.000000110 0.000000161 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000021 Search for a local minimum. Step number 75 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 75 DE= -3.18D-12 DEPred=-1.44D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00370 0.00472 0.00525 0.00896 Eigenvalues --- 0.01229 0.01475 0.01484 0.01623 0.01737 Eigenvalues --- 0.01759 0.01795 0.01952 0.01994 0.02013 Eigenvalues --- 0.02019 0.02054 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02134 0.02160 0.02169 0.02223 Eigenvalues --- 0.02252 0.02298 0.02323 0.02421 0.02445 Eigenvalues --- 0.02519 0.03725 0.04602 0.04835 0.05511 Eigenvalues --- 0.05675 0.06320 0.06517 0.07178 0.07703 Eigenvalues --- 0.07907 0.08003 0.09505 0.12684 0.13212 Eigenvalues --- 0.15396 0.15511 0.15746 0.15937 0.15989 Eigenvalues --- 0.15997 0.16004 0.16007 0.16028 0.16113 Eigenvalues --- 0.16279 0.17190 0.19208 0.19735 0.22038 Eigenvalues --- 0.22773 0.22884 0.23057 0.23451 0.23785 Eigenvalues --- 0.23965 0.24289 0.24503 0.24601 0.24902 Eigenvalues --- 0.25072 0.25121 0.25320 0.25730 0.25815 Eigenvalues --- 0.26298 0.27851 0.31297 0.32803 0.33725 Eigenvalues --- 0.34385 0.34688 0.35023 0.35130 0.35309 Eigenvalues --- 0.35382 0.35405 0.35468 0.35574 0.35682 Eigenvalues --- 0.35956 0.35982 0.36378 0.36832 0.38746 Eigenvalues --- 0.39299 0.39702 0.40449 0.41419 0.41912 Eigenvalues --- 0.42612 0.43063 0.44165 0.44440 0.44935 Eigenvalues --- 0.45188 0.45862 0.46050 0.46122 0.48202 Eigenvalues --- 0.48743 0.49742 0.50649 0.50811 0.51172 Eigenvalues --- 0.52276 0.53184 0.53595 0.54861 0.55060 Eigenvalues --- 0.58786 0.64834 1.25576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.30879665D-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: 0.69509 0.30491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000948 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 3.38794 0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 -0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 -0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 -0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R42 2.65578 0.00000 -0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 -0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R46 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90174 A3 1.78872 -0.00000 -0.00000 0.00000 -0.00000 1.78872 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.06634 D59 -3.13592 0.00000 -0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 -0.00000 -0.00000 -0.05541 D61 0.06776 -0.00000 -0.00000 0.00000 0.00000 0.06776 D62 -3.13492 -0.00000 -0.00000 0.00000 -0.00000 -3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 -0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 -0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 -0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 0.00000 -0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 -0.00000 0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 -0.00000 0.00000 0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 -0.00000 0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 -0.00000 0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 -0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 -0.00000 0.00000 -0.00000 0.00509 D79 -3.08455 -0.00000 -0.00001 -0.00000 -0.00001 -3.08457 D80 0.05682 -0.00000 -0.00001 -0.00000 -0.00001 0.05681 D81 0.06744 -0.00000 -0.00002 -0.00000 -0.00002 0.06742 D82 -3.07437 -0.00000 -0.00002 -0.00000 -0.00002 -3.07439 D83 -3.13927 0.00000 -0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 -0.00000 0.00000 -0.00000 0.00757 D85 0.00254 0.00000 -0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 -0.00000 0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 -0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.260161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176981 5.324019 7.730577 2 9 0 -0.344254 7.440140 1.384538 3 9 0 2.915342 10.184019 4.809389 4 8 0 2.686192 5.923224 5.016101 5 1 0 1.735417 5.738933 4.989468 6 7 0 5.236110 6.059191 1.637510 7 7 0 4.965881 8.136670 2.516510 8 7 0 4.761267 7.181204 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174046 15.990752 11 6 0 5.245779 7.410742 1.445525 12 6 0 4.924335 5.954583 2.918370 13 6 0 4.394761 7.545825 4.820636 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178973 17 6 0 0.432384 8.130325 2.249847 18 6 0 0.407821 9.530775 2.237805 19 6 0 1.238030 10.189705 3.119849 20 6 0 2.024328 9.510124 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077531 6.425053 12.172551 27 6 0 0.734491 6.900027 13.431544 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762359 9.173462 12.570025 30 6 0 1.104920 8.688514 11.315145 31 6 0 0.219765 8.774275 14.936543 32 1 0 5.470906 7.871238 0.493520 33 1 0 4.804877 5.041995 3.483008 34 1 0 1.166306 6.335706 3.134650 35 1 0 -0.299572 10.040767 1.586733 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592163 4.604221 9.982737 38 1 0 1.201791 5.356300 12.037493 39 1 0 0.591672 6.210777 14.256179 40 1 0 0.638902 10.238807 12.729924 41 1 0 1.251254 9.371929 10.487424 42 1 0 4.648192 8.594795 4.955046 43 1 0 4.966112 6.936356 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754258 5.697454 4.235026 4.857267 7 N 6.547936 5.473942 3.695083 4.042806 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777766 4.227816 4.255529 10 N 9.385756 14.711367 11.616468 11.772659 11.665333 11 C 7.298892 5.590443 4.943438 4.638233 5.260905 12 C 5.576998 5.684853 5.049765 3.067693 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107445 6.396317 6.323454 26 C 4.706612 10.928545 8.468975 7.352169 7.245706 27 C 6.088152 12.107261 9.480626 8.693845 8.580130 28 C 6.798244 12.317177 9.330745 9.185171 9.089407 29 C 6.343471 11.372956 8.116899 8.445528 8.379002 30 C 5.031726 10.113135 6.916577 7.058697 7.007977 31 C 8.225625 13.629192 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523277 5.657131 6.222070 33 H 5.002721 6.055430 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258573 7.723243 5.253965 5.122580 38 H 4.416057 10.964401 8.859380 7.198944 7.078546 39 H 6.773701 12.964044 10.508470 9.478857 9.348942 40 H 7.177346 11.726761 8.241363 9.072966 9.020303 41 H 4.984250 9.441397 5.972333 6.624800 6.607616 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904148 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615691 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266909 4.541337 4.596012 6.678350 13.789563 18 C 5.977008 4.774632 5.097620 6.925937 13.765793 19 C 5.936592 4.298354 4.646000 6.192455 12.976787 20 C 5.276628 3.572545 3.634058 5.083584 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332022 10.549314 9.482370 3.731145 4.842262 27 C 12.651909 11.771657 10.750409 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840784 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345249 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675831 6.109615 7.846289 14.431932 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221611 8.922148 7.689552 3.348689 7.728853 38 H 11.177183 10.608861 9.457312 4.089598 5.640516 39 H 13.447103 12.675275 11.606791 5.838269 3.496379 40 H 12.713975 11.289622 10.589185 4.865102 3.502314 41 H 10.255451 8.880303 8.148336 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015130 43 H 3.994597 3.239327 2.082120 4.546575 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545881 3.576967 2.583063 3.655374 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076758 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550539 10.032901 8.143144 7.334172 8.308101 27 C 12.817066 11.356737 9.378825 8.593873 9.504045 28 C 13.086505 11.800915 9.638318 8.875975 9.655148 29 C 12.122819 10.992619 8.711864 7.961546 8.634236 30 C 10.779092 9.621234 7.369358 6.586028 7.302409 31 C 14.461245 13.210606 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139046 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522341 9.867810 8.189755 7.385172 8.449938 39 H 13.682598 12.140161 10.260376 9.483565 10.437553 40 H 12.512351 11.531960 9.160539 8.449953 8.999855 41 H 10.077620 9.080768 6.732664 5.969642 6.562230 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143858 5.516282 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612307 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461416 26 C 9.048743 10.088817 10.430398 9.805599 8.779356 27 C 10.275358 11.253232 11.503362 10.835431 9.863218 28 C 10.512873 11.390698 11.470434 10.711317 9.816813 29 C 9.563075 10.378010 10.344475 9.516556 8.661262 30 C 8.235256 9.107333 9.142946 8.332717 7.410635 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373762 8.577651 9.255138 8.855635 7.743024 38 H 9.095117 10.202216 10.681317 10.143347 9.077811 39 H 11.158338 12.159854 12.469864 11.843457 10.861274 40 H 9.973818 10.692070 10.518521 9.628858 8.861472 41 H 7.565656 8.370770 8.294144 7.412832 6.527032 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716902 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982443 10.017712 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133698 5.936095 7.128259 43 H 2.765434 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561567 13.811927 14.033680 13.027210 11.697750 33 H 9.555841 10.908422 11.468521 10.769626 9.398359 34 H 9.038778 10.321382 10.698952 9.861153 8.512342 35 H 11.270729 12.297685 12.211101 11.068542 9.921854 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399104 3.878813 3.403046 2.148403 1.083325 42 H 8.339651 9.488958 9.597130 8.568691 7.281101 43 H 7.718106 8.967580 9.323445 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419804 6.261021 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263584 7.076418 10.179763 38 H 4.588183 12.562387 9.287638 8.956623 11.550615 39 H 2.678195 14.696083 11.626622 11.137065 13.265670 40 H 2.681361 13.367245 11.395949 10.372157 11.184394 41 H 4.606064 10.951514 8.968746 7.955447 9.059509 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516255 10.423530 8.900895 43 H 3.316838 6.057361 7.686095 9.792415 9.029857 41 42 43 41 H 0.000000 42 H 6.538374 0.000000 43 H 6.659985 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1697992436 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000013 -0.000007 0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2691 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.18D-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 0.000000153 -0.000000031 -0.000000139 2 9 -0.000000559 0.000000223 0.000000228 3 9 -0.000000343 0.000000098 0.000000029 4 8 -0.000000150 0.000000109 -0.000000150 5 1 -0.000000120 0.000000103 -0.000000061 6 7 -0.000000483 0.000000371 -0.000000366 7 7 -0.000000458 0.000000355 -0.000000245 8 7 -0.000000327 0.000000251 -0.000000305 9 7 0.000000187 -0.000000135 0.000000020 10 7 0.000000857 -0.000000578 0.000000319 11 6 -0.000000543 0.000000415 -0.000000316 12 6 -0.000000352 0.000000303 -0.000000368 13 6 -0.000000191 0.000000198 -0.000000216 14 6 -0.000000183 0.000000096 -0.000000042 15 6 -0.000000286 0.000000232 0.000000050 16 6 -0.000000373 0.000000156 0.000000084 17 6 -0.000000508 0.000000129 0.000000190 18 6 -0.000000544 0.000000213 0.000000253 19 6 -0.000000382 0.000000243 0.000000331 20 6 -0.000000303 0.000000179 0.000000147 21 6 -0.000000065 0.000000041 0.000000014 22 6 0.000000092 -0.000000024 -0.000000050 23 6 0.000000315 -0.000000152 -0.000000086 24 6 0.000000311 -0.000000150 0.000000008 25 6 0.000000426 -0.000000257 0.000000072 26 6 0.000000561 -0.000000331 0.000000060 27 6 0.000000672 -0.000000378 0.000000113 28 6 0.000000652 -0.000000421 0.000000193 29 6 0.000000511 -0.000000387 0.000000249 30 6 0.000000398 -0.000000268 0.000000187 31 6 0.000000781 -0.000000533 0.000000210 32 1 -0.000000649 0.000000467 -0.000000321 33 1 -0.000000262 0.000000289 -0.000000417 34 1 -0.000000339 0.000000176 0.000000028 35 1 -0.000000635 0.000000242 0.000000359 36 1 -0.000000069 0.000000007 0.000000032 37 1 0.000000398 -0.000000197 -0.000000106 38 1 0.000000589 -0.000000322 -0.000000031 39 1 0.000000785 -0.000000460 0.000000072 40 1 0.000000497 -0.000000389 0.000000296 41 1 0.000000297 -0.000000235 0.000000192 42 1 -0.000000232 0.000000182 -0.000000195 43 1 -0.000000124 0.000000170 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000017 Search for a local minimum. Step number 76 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 76 DE= 2.59D-11 DEPred=-2.26D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00376 0.00472 0.00523 0.00891 Eigenvalues --- 0.01224 0.01474 0.01486 0.01623 0.01737 Eigenvalues --- 0.01759 0.01798 0.01952 0.01980 0.02012 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02160 0.02168 0.02232 Eigenvalues --- 0.02257 0.02300 0.02327 0.02420 0.02445 Eigenvalues --- 0.02516 0.03728 0.04600 0.04836 0.05511 Eigenvalues --- 0.05672 0.06290 0.06520 0.07157 0.07692 Eigenvalues --- 0.07904 0.08003 0.09499 0.12686 0.13210 Eigenvalues --- 0.15364 0.15522 0.15742 0.15931 0.15987 Eigenvalues --- 0.15996 0.16003 0.16007 0.16026 0.16115 Eigenvalues --- 0.16279 0.17196 0.19208 0.19768 0.22033 Eigenvalues --- 0.22770 0.22849 0.23054 0.23456 0.23788 Eigenvalues --- 0.23966 0.24290 0.24506 0.24593 0.24903 Eigenvalues --- 0.25071 0.25124 0.25318 0.25732 0.25814 Eigenvalues --- 0.26271 0.27845 0.31295 0.32773 0.33718 Eigenvalues --- 0.34388 0.34671 0.35018 0.35132 0.35306 Eigenvalues --- 0.35381 0.35405 0.35467 0.35574 0.35685 Eigenvalues --- 0.35955 0.35982 0.36377 0.36836 0.38730 Eigenvalues --- 0.39261 0.39691 0.40475 0.41419 0.41913 Eigenvalues --- 0.42632 0.43137 0.44145 0.44415 0.44935 Eigenvalues --- 0.45194 0.45857 0.46053 0.46135 0.48188 Eigenvalues --- 0.48750 0.49669 0.50627 0.50781 0.51175 Eigenvalues --- 0.52281 0.53163 0.53555 0.54862 0.55041 Eigenvalues --- 0.58754 0.64802 1.25574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.53249939D-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= 6.41910977D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002654 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 0.00000 0.00000 -0.00000 -0.00000 1.26328 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0.00004 0.00004 0.06747 D82 -3.07439 0.00000 0.00000 0.00004 0.00004 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.625124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324020 7.730575 2 9 0 -0.344252 7.440162 1.384533 3 9 0 2.915356 10.184018 4.809391 4 8 0 2.686181 5.923225 5.016099 5 1 0 1.735405 5.738939 4.989466 6 7 0 5.236105 6.059179 1.637513 7 7 0 4.965885 8.136659 2.516513 8 7 0 4.761265 7.181193 3.467746 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174041 15.990753 11 6 0 5.245781 7.410729 1.445528 12 6 0 4.924328 5.954572 2.918373 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417227 3.178970 17 6 0 0.432390 8.130342 2.249844 18 6 0 0.407836 9.530792 2.237802 19 6 0 1.238046 10.189716 3.119848 20 6 0 2.024339 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183978 7.111989 7.598934 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077578 6.425056 12.172562 27 6 0 0.734539 6.900029 13.431555 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762313 9.173457 12.570016 30 6 0 1.104874 8.688511 11.315135 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470912 7.871224 0.493523 33 1 0 4.804864 5.041984 3.483010 34 1 0 1.166299 6.335717 3.134647 35 1 0 -0.299553 10.040788 1.586729 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592147 4.604222 9.982734 38 1 0 1.201879 5.356306 12.037512 39 1 0 0.591757 6.210781 14.256199 40 1 0 0.638820 10.238799 12.729907 41 1 0 1.251173 9.371924 10.487406 42 1 0 4.648196 8.594785 4.955048 43 1 0 4.966105 6.936344 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520249 3.771518 2.878517 3.681245 9 N 2.616287 7.703123 4.777766 4.227816 4.255529 10 N 9.385755 14.711370 11.616471 11.772659 11.665332 11 C 7.298889 5.590444 4.943439 4.638233 5.260905 12 C 5.576994 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649359 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213529 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928568 8.468973 7.352169 7.245713 27 C 6.088151 12.107282 9.480626 8.693845 8.580136 28 C 6.798244 12.317182 9.330748 9.185171 9.089407 29 C 6.343470 11.372943 8.116904 8.445528 8.378995 30 C 5.031726 10.113121 6.916581 7.058696 7.007970 31 C 8.225624 13.629196 10.574159 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453579 2.029871 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386185 3.645649 37 H 2.435641 9.258578 7.723244 5.253965 5.122581 38 H 4.416056 10.964439 8.859376 7.198943 7.078560 39 H 6.773700 12.964076 10.508468 9.478857 9.348952 40 H 7.177345 11.726735 8.241371 9.072966 9.020292 41 H 4.984250 9.441366 5.972341 6.624799 6.607602 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598614 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789566 18 C 5.977009 4.774631 5.097620 6.925940 13.765799 19 C 5.936592 4.298353 4.646000 6.192458 12.976792 20 C 5.276629 3.572545 3.634058 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869693 1.343314 8.930028 23 C 8.505344 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332011 10.549303 9.482358 3.731144 4.842262 27 C 12.651899 11.771648 10.750399 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216103 10.946136 10.139628 4.228818 3.520029 30 C 10.846052 9.624329 8.787646 2.840786 4.844834 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708041 5.831786 13.223413 35 H 6.819040 5.675830 6.109614 7.846293 14.431939 36 H 6.330983 4.816760 4.216972 2.561370 9.748716 37 H 9.221608 8.922146 7.689549 3.348689 7.728850 38 H 11.177164 10.608842 9.457290 4.089596 5.640516 39 H 13.447088 12.675260 11.606775 5.838268 3.496379 40 H 12.713987 11.289638 10.589200 4.865105 3.502314 41 H 10.255465 8.880321 8.148354 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860369 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550529 10.032889 8.143130 7.334169 8.308108 27 C 12.817058 11.356726 9.378813 8.593871 9.504052 28 C 13.086505 11.800913 9.638316 8.875975 9.655151 29 C 12.122827 10.992625 8.711873 7.961548 8.634234 30 C 10.779100 9.621241 7.369368 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522323 9.867788 8.189731 7.385168 8.449949 39 H 13.682584 12.140145 10.260358 9.483563 10.437562 40 H 12.512365 11.531973 9.160556 8.449957 8.999849 41 H 10.077635 9.080783 6.732686 5.969646 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719954 6.143861 5.516284 4.321196 23 C 6.512957 7.711421 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076701 7.444529 6.350605 25 C 7.919044 8.924042 9.173563 8.481152 7.461418 26 C 9.048757 10.088835 10.430417 9.805612 8.779363 27 C 10.275370 11.253250 11.503380 10.835444 9.863224 28 C 10.512875 11.390702 11.470439 10.711322 9.816816 29 C 9.563067 10.378001 10.344467 9.516553 8.661261 30 C 8.235248 9.107321 9.142936 8.332712 7.410634 31 C 11.874683 12.704812 12.722648 11.944651 11.101137 32 H 5.080574 5.342145 5.606373 5.494555 5.187975 33 H 4.342711 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373765 8.577654 9.255143 8.855639 7.743026 38 H 9.095139 10.202246 10.681346 10.143366 9.077820 39 H 11.158357 12.159879 12.469890 11.843475 10.861284 40 H 9.973803 10.692050 10.518503 9.628848 8.861468 41 H 7.565637 8.370745 8.294120 7.412817 6.527026 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056277 7.133890 9.250815 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133695 5.936092 7.128257 43 H 2.765434 3.474371 5.223347 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033680 13.027217 11.697758 33 H 9.555828 10.908410 11.468517 10.769631 9.398365 34 H 9.038792 10.321394 10.698953 9.861144 8.512332 35 H 11.270752 12.297707 12.211108 11.068533 9.921843 36 H 6.274913 7.346564 7.334563 6.233376 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339636 9.488945 9.597130 8.568704 7.281114 43 H 7.718085 8.967562 9.323442 8.503253 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088311 5.278542 3.877403 0.000000 35 H 13.419811 6.261020 7.391819 4.274613 0.000000 36 H 8.653610 6.856084 5.465399 4.526667 5.863208 37 H 6.619137 10.759333 7.263580 7.076420 10.179768 38 H 4.588183 12.562369 9.287615 8.956646 11.550650 39 H 2.678195 14.696070 11.626605 11.137083 13.265702 40 H 2.681361 13.367259 11.395960 10.372141 11.184372 41 H 4.606064 10.951529 8.968760 7.955427 9.059480 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222622 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552197 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516228 10.423511 8.900916 43 H 3.316838 6.057357 7.686059 9.792388 9.029880 41 42 43 41 H 0.000000 42 H 6.538401 0.000000 43 H 6.660014 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697522131 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000036 0.000021 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2680 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2611 1225. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000143 -0.000000047 -0.000000096 2 9 -0.000000547 0.000000231 0.000000239 3 9 -0.000000283 0.000000146 0.000000078 4 8 -0.000000115 0.000000124 -0.000000134 5 1 -0.000000161 0.000000088 -0.000000066 6 7 -0.000000459 0.000000401 -0.000000432 7 7 -0.000000447 0.000000314 -0.000000259 8 7 -0.000000323 0.000000279 -0.000000278 9 7 0.000000175 -0.000000101 0.000000036 10 7 0.000000870 -0.000000582 0.000000306 11 6 -0.000000556 0.000000410 -0.000000319 12 6 -0.000000360 0.000000336 -0.000000357 13 6 -0.000000241 0.000000169 -0.000000216 14 6 -0.000000187 0.000000199 -0.000000132 15 6 -0.000000286 0.000000047 0.000000070 16 6 -0.000000345 0.000000215 0.000000097 17 6 -0.000000466 0.000000279 0.000000215 18 6 -0.000000511 0.000000201 0.000000313 19 6 -0.000000531 0.000000154 0.000000169 20 6 -0.000000340 0.000000169 0.000000132 21 6 -0.000000035 0.000000017 -0.000000079 22 6 0.000000075 -0.000000053 0.000000008 23 6 0.000000321 -0.000000147 -0.000000108 24 6 0.000000301 -0.000000196 0.000000053 25 6 0.000000428 -0.000000257 0.000000064 26 6 0.000000567 -0.000000334 0.000000007 27 6 0.000000667 -0.000000423 0.000000108 28 6 0.000000661 -0.000000445 0.000000192 29 6 0.000000524 -0.000000336 0.000000228 30 6 0.000000425 -0.000000316 0.000000138 31 6 0.000000736 -0.000000492 0.000000318 32 1 -0.000000650 0.000000459 -0.000000315 33 1 -0.000000267 0.000000263 -0.000000393 34 1 -0.000000349 0.000000178 0.000000029 35 1 -0.000000595 0.000000209 0.000000402 36 1 -0.000000078 0.000000050 0.000000048 37 1 0.000000406 -0.000000193 -0.000000118 38 1 0.000000569 -0.000000320 -0.000000030 39 1 0.000000771 -0.000000467 0.000000088 40 1 0.000000504 -0.000000362 0.000000308 41 1 0.000000310 -0.000000222 0.000000188 42 1 -0.000000219 0.000000195 -0.000000193 43 1 -0.000000104 0.000000158 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 Search for a local minimum. Step number 77 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 77 DE= -3.18D-12 DEPred=-2.63D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00373 0.00469 0.00524 0.00895 Eigenvalues --- 0.01227 0.01475 0.01484 0.01623 0.01737 Eigenvalues --- 0.01759 0.01796 0.01952 0.01991 0.02013 Eigenvalues --- 0.02019 0.02054 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02134 0.02160 0.02169 0.02226 Eigenvalues --- 0.02253 0.02299 0.02323 0.02421 0.02445 Eigenvalues --- 0.02518 0.03727 0.04602 0.04834 0.05511 Eigenvalues --- 0.05675 0.06309 0.06523 0.07173 0.07698 Eigenvalues --- 0.07903 0.08003 0.09502 0.12682 0.13214 Eigenvalues --- 0.15382 0.15505 0.15742 0.15934 0.15988 Eigenvalues --- 0.15997 0.16004 0.16007 0.16027 0.16113 Eigenvalues --- 0.16278 0.17186 0.19200 0.19755 0.22036 Eigenvalues --- 0.22774 0.22872 0.23055 0.23449 0.23787 Eigenvalues --- 0.23962 0.24290 0.24505 0.24592 0.24902 Eigenvalues --- 0.25072 0.25124 0.25323 0.25729 0.25814 Eigenvalues --- 0.26291 0.27840 0.31290 0.32786 0.33721 Eigenvalues --- 0.34385 0.34684 0.35021 0.35131 0.35306 Eigenvalues --- 0.35382 0.35405 0.35468 0.35574 0.35680 Eigenvalues --- 0.35956 0.35981 0.36371 0.36835 0.38738 Eigenvalues --- 0.39275 0.39692 0.40460 0.41421 0.41914 Eigenvalues --- 0.42625 0.43093 0.44164 0.44412 0.44935 Eigenvalues --- 0.45182 0.45862 0.46052 0.46126 0.48193 Eigenvalues --- 0.48753 0.49721 0.50646 0.50792 0.51160 Eigenvalues --- 0.52276 0.53174 0.53594 0.54858 0.55065 Eigenvalues --- 0.58775 0.64815 1.25575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.29696005D-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= 6.39040161D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004412 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 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0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85543 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00007 -0.00007 -3.08459 D80 0.05685 -0.00000 0.00000 -0.00007 -0.00007 0.05678 D81 0.06747 -0.00000 0.00000 -0.00007 -0.00007 0.06739 D82 -3.07434 -0.00000 0.00000 -0.00007 -0.00007 -3.07442 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.093730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176987 5.324019 7.730579 2 9 0 -0.344251 7.440125 1.384535 3 9 0 2.915330 10.184019 4.809387 4 8 0 2.686197 5.923224 5.016103 5 1 0 1.735422 5.738929 4.989469 6 7 0 5.236113 6.059202 1.637509 7 7 0 4.965880 8.136679 2.516512 8 7 0 4.761267 7.181212 3.467744 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067840 9.174048 15.990753 11 6 0 5.245780 7.410753 1.445526 12 6 0 4.924337 5.954592 2.918369 13 6 0 4.394760 7.545830 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988124 8.114294 4.089122 16 6 0 1.182033 7.417208 3.178971 17 6 0 0.432384 8.130313 2.249845 18 6 0 0.407814 9.530763 2.237801 19 6 0 1.238019 10.189697 3.119847 20 6 0 2.024320 9.510120 4.007807 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183985 7.111989 7.598936 23 6 0 1.745913 5.482401 9.372286 24 6 0 1.628206 6.826044 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077501 6.425051 12.172545 27 6 0 0.734462 6.900025 13.431537 28 6 0 0.573811 8.280423 13.638679 29 6 0 0.762392 9.173465 12.570033 30 6 0 1.104951 8.688517 11.315153 31 6 0 0.219769 8.774277 14.936544 32 1 0 5.470907 7.871250 0.493521 33 1 0 4.804879 5.042003 3.483006 34 1 0 1.166312 6.335698 3.134649 35 1 0 -0.299580 10.040751 1.586729 36 1 0 2.528192 8.913195 6.597672 37 1 0 1.592173 4.604220 9.982740 38 1 0 1.201734 5.356295 12.037481 39 1 0 0.591618 6.210774 14.256167 40 1 0 0.638959 10.238812 12.729937 41 1 0 1.251309 9.371933 10.487437 42 1 0 4.648188 8.594802 4.955047 43 1 0 4.966113 6.936363 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857423 5.754251 5.697451 4.235028 4.857267 7 N 6.547937 5.473943 3.695082 4.042808 4.722349 8 N 5.319722 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703123 4.777765 4.227816 4.255531 10 N 9.385757 14.711373 11.616466 11.772659 11.665335 11 C 7.298894 5.590441 4.943436 4.638236 5.260907 12 C 5.577000 5.684846 5.049763 3.067694 3.808562 13 C 4.280505 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479392 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529972 17 C 6.399796 1.352140 4.115092 4.195606 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982586 23 C 1.704732 8.485613 6.655282 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933669 4.883936 25 C 4.012792 9.845777 7.107443 6.396317 6.323455 26 C 4.706612 10.928537 8.468975 7.352169 7.245702 27 C 6.088152 12.107254 9.480626 8.693845 8.580127 28 C 6.798245 12.317182 9.330743 9.185171 9.089409 29 C 6.343471 11.372972 8.116895 8.445528 8.379008 30 C 5.031726 10.113152 6.916573 7.058697 7.007984 31 C 8.225625 13.629198 10.574154 10.612583 10.509750 32 H 8.349449 5.898799 5.523275 5.657134 6.222072 33 H 5.002722 6.055420 5.636489 2.759665 3.489513 34 H 4.813266 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850260 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435640 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964382 8.859383 7.198943 7.078538 39 H 6.773701 12.964030 10.508471 9.478857 9.348937 40 H 7.177346 11.726786 8.241358 9.072967 9.020312 41 H 4.984250 9.441426 5.972327 6.624801 6.607627 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615690 14.421152 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585486 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446278 1.448308 4.683714 12.138261 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558863 3.367586 2.991166 4.689112 12.124309 16 C 4.544870 3.908195 3.598611 5.629371 12.991937 17 C 5.266903 4.541337 4.596010 6.678352 13.789567 18 C 5.977002 4.774632 5.097617 6.925939 13.765797 19 C 5.936587 4.298354 4.645998 6.192456 12.976788 20 C 5.276624 3.572545 3.634056 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025897 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332029 10.549319 9.482377 3.731146 4.842262 27 C 12.651915 11.771661 10.750414 4.874951 3.516312 28 C 13.065181 11.958826 11.054002 5.079759 2.596639 29 C 12.216091 10.946119 10.139613 4.228816 3.520029 30 C 10.846040 9.624312 8.787630 2.840783 4.844834 31 C 14.470648 13.311247 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508760 33 H 2.150934 3.246083 2.139708 6.602575 14.044961 34 H 4.345245 4.249982 3.708038 5.831788 13.223417 35 H 6.819032 5.675831 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748712 37 H 9.221613 8.922148 7.689553 3.348689 7.728855 38 H 11.177196 10.608873 9.457325 4.089600 5.640515 39 H 13.447112 12.675283 11.606800 5.838270 3.496379 40 H 12.713966 11.289609 10.589173 4.865101 3.502314 41 H 10.255441 8.880289 8.148322 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015126 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828357 2.578790 1.575947 0.000000 16 C 4.418021 4.026412 3.610155 2.582516 1.401459 17 C 4.932898 5.035706 4.759309 3.858675 2.409051 18 C 5.341166 5.800961 5.148469 4.392151 2.816230 19 C 5.156358 5.618331 4.455079 3.860368 2.410280 20 C 4.620653 4.715799 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576966 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016736 6.190188 7.090645 26 C 11.550545 10.032908 8.143150 7.334173 8.308098 27 C 12.817071 11.356743 9.378830 8.593874 9.504043 28 C 13.086504 11.800915 9.638316 8.875975 9.655149 29 C 12.122812 10.992613 8.711856 7.961544 8.634241 30 C 10.779085 9.621228 7.369349 6.586027 7.302414 31 C 14.461243 13.210606 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211942 34 H 4.544330 3.783486 3.837948 2.805652 2.179403 35 H 6.139042 6.764560 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569237 5.719339 6.871108 38 H 11.522353 9.867823 8.189769 7.385175 8.449933 39 H 13.682606 12.140171 10.260385 9.483567 10.437549 40 H 12.512340 11.531950 9.160525 8.449951 8.999862 41 H 10.077608 9.080757 6.732648 5.969640 6.562239 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785934 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311474 7.842804 6.713990 24 C 6.612309 7.705745 8.076697 7.444526 6.350603 25 C 7.919044 8.924040 9.173559 8.481148 7.461416 26 C 9.048739 10.088809 10.430391 9.805594 8.779354 27 C 10.275355 11.253227 11.503356 10.835427 9.863215 28 C 10.512876 11.390701 11.470436 10.711318 9.816813 29 C 9.563084 10.378023 10.344486 9.516563 8.661265 30 C 8.235267 9.107346 9.142958 8.332724 7.410639 31 C 11.874684 12.704812 12.722645 11.944647 11.101133 32 H 5.080574 5.342144 5.606371 5.494554 5.187973 33 H 4.342700 5.493366 6.405754 6.273207 5.288762 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255139 8.855635 7.743024 38 H 9.095106 10.202201 10.681302 10.143337 9.077806 39 H 11.158331 12.159842 12.469853 11.843449 10.861271 40 H 9.973833 10.692090 10.518540 9.628869 8.861477 41 H 7.565674 8.370793 8.294166 7.412847 6.527039 42 H 4.068832 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770207 2.428847 30 C 5.122522 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680932 5.300453 6.650928 7.248802 8.696740 34 H 3.901323 4.644151 6.322354 6.649232 8.022107 35 H 6.056277 7.133890 9.250810 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239173 4.873188 2.723105 2.752475 2.168672 39 H 8.187967 6.904096 5.071018 4.664931 3.412207 40 H 6.967251 6.204136 5.926433 4.637627 3.412122 41 H 4.487496 3.784266 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128257 43 H 2.765435 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561572 13.811931 14.033678 13.027203 11.697743 33 H 9.555849 10.908429 11.468522 10.769621 9.398354 34 H 9.038773 10.321379 10.698955 9.861163 8.512353 35 H 11.270721 12.297678 12.211104 11.068557 9.921869 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339658 9.488962 9.597127 8.568680 7.281089 43 H 7.718117 8.967588 9.323444 8.503230 7.176464 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088314 5.278543 3.877392 0.000000 35 H 13.419808 6.261019 7.391810 4.274613 0.000000 36 H 8.653607 6.856083 5.465398 4.526669 5.863210 37 H 6.619142 10.759337 7.263585 7.076420 10.179764 38 H 4.588183 12.562398 9.287652 8.956612 11.550597 39 H 2.678195 14.696090 11.626633 11.137057 13.265656 40 H 2.681361 13.367234 11.395941 10.372172 11.184417 41 H 4.606064 10.951502 8.968735 7.955465 9.059535 42 H 10.921236 4.594083 3.848875 4.532202 6.157657 43 H 10.699451 5.142673 2.790223 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633442 2.222616 0.000000 39 H 8.349009 4.673790 2.454576 0.000000 40 H 6.552186 6.340689 4.963384 4.307750 0.000000 41 H 4.119605 4.806454 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516269 10.423540 8.900877 43 H 3.316839 6.057360 7.686115 9.792429 9.029840 41 42 43 41 H 0.000000 42 H 6.538353 0.000000 43 H 6.659963 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698492299 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000061 -0.000035 0.000020 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2029 759. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.92D-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 0.000000182 -0.000000061 -0.000000188 2 9 -0.000000536 0.000000251 0.000000262 3 9 -0.000000283 0.000000140 0.000000080 4 8 -0.000000244 0.000000127 -0.000000162 5 1 -0.000000009 0.000000121 -0.000000052 6 7 -0.000000537 0.000000382 -0.000000293 7 7 -0.000000458 0.000000369 -0.000000246 8 7 -0.000000374 0.000000264 -0.000000246 9 7 0.000000175 -0.000000150 0.000000061 10 7 0.000000842 -0.000000572 0.000000340 11 6 -0.000000510 0.000000395 -0.000000354 12 6 -0.000000294 0.000000243 -0.000000423 13 6 -0.000000170 0.000000200 -0.000000267 14 6 -0.000000055 -0.000000068 0.000000019 15 6 -0.000000349 0.000000422 0.000000021 16 6 -0.000000431 0.000000125 0.000000062 17 6 -0.000000533 0.000000022 0.000000137 18 6 -0.000000561 0.000000236 0.000000239 19 6 -0.000000303 0.000000253 0.000000383 20 6 -0.000000409 0.000000120 0.000000078 21 6 -0.000000091 0.000000077 0.000000044 22 6 0.000000072 -0.000000019 -0.000000075 23 6 0.000000285 -0.000000120 0.000000012 24 6 0.000000313 -0.000000170 -0.000000086 25 6 0.000000434 -0.000000291 0.000000098 26 6 0.000000560 -0.000000327 0.000000059 27 6 0.000000698 -0.000000447 0.000000107 28 6 0.000000640 -0.000000391 0.000000220 29 6 0.000000503 -0.000000373 0.000000190 30 6 0.000000391 -0.000000248 0.000000203 31 6 0.000000796 -0.000000540 0.000000201 32 1 -0.000000655 0.000000479 -0.000000309 33 1 -0.000000257 0.000000305 -0.000000426 34 1 -0.000000323 0.000000197 0.000000035 35 1 -0.000000640 0.000000241 0.000000360 36 1 -0.000000048 0.000000007 0.000000009 37 1 0.000000401 -0.000000169 -0.000000118 38 1 0.000000597 -0.000000294 -0.000000022 39 1 0.000000789 -0.000000446 0.000000070 40 1 0.000000492 -0.000000400 0.000000297 41 1 0.000000286 -0.000000248 0.000000200 42 1 -0.000000227 0.000000173 -0.000000193 43 1 -0.000000161 0.000000184 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000842 RMS 0.000000330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 Search for a local minimum. Step number 78 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 78 DE= -8.64D-12 DEPred=-7.09D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00365 0.00473 0.00523 0.00891 Eigenvalues --- 0.01223 0.01474 0.01487 0.01623 0.01737 Eigenvalues --- 0.01759 0.01800 0.01952 0.01983 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02168 0.02234 Eigenvalues --- 0.02260 0.02302 0.02330 0.02420 0.02445 Eigenvalues --- 0.02518 0.03730 0.04599 0.04837 0.05511 Eigenvalues --- 0.05672 0.06294 0.06517 0.07154 0.07687 Eigenvalues --- 0.07898 0.08003 0.09501 0.12684 0.13193 Eigenvalues --- 0.15366 0.15515 0.15743 0.15929 0.15987 Eigenvalues --- 0.15996 0.16004 0.16007 0.16026 0.16115 Eigenvalues --- 0.16279 0.17199 0.19198 0.19772 0.22034 Eigenvalues --- 0.22768 0.22857 0.23052 0.23454 0.23789 Eigenvalues --- 0.23965 0.24290 0.24507 0.24588 0.24903 Eigenvalues --- 0.25070 0.25123 0.25320 0.25738 0.25815 Eigenvalues --- 0.26276 0.27837 0.31305 0.32767 0.33712 Eigenvalues --- 0.34389 0.34675 0.35017 0.35129 0.35305 Eigenvalues --- 0.35382 0.35405 0.35465 0.35574 0.35681 Eigenvalues --- 0.35956 0.35982 0.36377 0.36834 0.38729 Eigenvalues --- 0.39249 0.39686 0.40462 0.41421 0.41913 Eigenvalues --- 0.42611 0.43151 0.44152 0.44411 0.44935 Eigenvalues --- 0.45183 0.45860 0.46055 0.46139 0.48184 Eigenvalues --- 0.48749 0.49676 0.50636 0.50779 0.51171 Eigenvalues --- 0.52281 0.53147 0.53581 0.54858 0.55051 Eigenvalues --- 0.58760 0.64809 1.25571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.63401132D-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: 0.37349 0.62651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002777 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 0.00000 -0.00000 0.00000 0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 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0.00728 D76 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00001 -0.00000 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 -0.00000 0.00000 0.00510 D79 -3.08459 0.00000 0.00004 0.00000 0.00004 -3.08455 D80 0.05678 0.00000 0.00004 0.00000 0.00004 0.05683 D81 0.06739 0.00000 0.00005 -0.00000 0.00005 0.06744 D82 -3.07442 0.00000 0.00005 -0.00000 0.00005 -3.07437 D83 -3.13927 -0.00000 0.00000 -0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 -0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00001 -0.00000 0.00001 -3.13380 D87 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 -0.00000 0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 -0.00000 0.00000 -0.00000 3.13550 D94 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.223091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176977 5.324019 7.730577 2 9 0 -0.344253 7.440149 1.384536 3 9 0 2.915347 10.184018 4.809389 4 8 0 2.686188 5.923225 5.016101 5 1 0 1.735412 5.738936 4.989467 6 7 0 5.236108 6.059186 1.637511 7 7 0 4.965882 8.136665 2.516511 8 7 0 4.761267 7.181200 3.467744 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245780 7.410737 1.445526 12 6 0 4.924332 5.954579 2.918371 13 6 0 4.394760 7.545821 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988128 8.114300 4.089123 16 6 0 1.182032 7.417220 3.178971 17 6 0 0.432386 8.130332 2.249846 18 6 0 0.407827 9.530782 2.237803 19 6 0 1.238036 10.189709 3.119849 20 6 0 2.024333 9.510127 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598934 23 6 0 1.745905 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077549 6.425054 12.172555 27 6 0 0.734509 6.900027 13.431548 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762342 9.173460 12.570022 30 6 0 1.104903 8.688513 11.315142 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470908 7.871232 0.493521 33 1 0 4.804872 5.041991 3.483009 34 1 0 1.166304 6.335711 3.134649 35 1 0 -0.299564 10.040775 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592157 4.604221 9.982736 38 1 0 1.201825 5.356302 12.037500 39 1 0 0.591704 6.210778 14.256186 40 1 0 0.638871 10.238804 12.729918 41 1 0 1.251224 9.371927 10.487417 42 1 0 4.648194 8.594792 4.955047 43 1 0 4.966109 6.936351 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616469 11.772659 11.665333 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684854 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928554 8.468974 7.352169 7.245709 27 C 6.088151 12.107269 9.480626 8.693845 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372951 8.116901 8.445528 8.379000 30 C 5.031726 10.113130 6.916578 7.058697 7.007974 31 C 8.225624 13.629194 10.574157 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002719 6.055431 5.636492 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416056 10.964416 8.859378 7.198943 7.078551 39 H 6.773700 12.964056 10.508469 9.478857 9.348946 40 H 7.177346 11.726752 8.241366 9.072966 9.020299 41 H 4.984250 9.441386 5.972336 6.624800 6.607611 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266910 4.541336 4.596013 6.678351 13.789564 18 C 5.977008 4.774632 5.097620 6.925938 13.765796 19 C 5.936592 4.298354 4.646000 6.192456 12.976789 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025895 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332017 10.549310 9.482366 3.731145 4.842262 27 C 12.651905 11.771653 10.750405 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216099 10.946131 10.139623 4.228817 3.520029 30 C 10.846047 9.624323 8.787641 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223413 35 H 6.819039 5.675831 6.109615 7.846291 14.431935 36 H 6.330982 4.816760 4.216971 2.561370 9.748715 37 H 9.221609 8.922147 7.689551 3.348689 7.728852 38 H 11.177176 10.608854 9.457303 4.089597 5.640516 39 H 13.447097 12.675269 11.606785 5.838269 3.496379 40 H 12.713980 11.289628 10.589190 4.865103 3.502314 41 H 10.255456 8.880310 8.148343 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546573 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876997 7.209600 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550535 10.032896 8.143139 7.334171 8.308104 27 C 12.817063 11.356732 9.378820 8.593872 9.504048 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122822 10.992621 8.711868 7.961546 8.634235 30 C 10.779095 9.621236 7.369362 6.586029 7.302408 31 C 14.461245 13.210605 11.012322 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871108 38 H 11.522334 9.867801 8.189746 7.385171 8.449943 39 H 13.682593 12.140155 10.260369 9.483564 10.437556 40 H 12.512357 11.531965 9.160545 8.449954 8.999853 41 H 10.077626 9.080774 6.732673 5.969644 6.562227 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705744 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048749 10.088824 10.430406 9.805604 8.779359 27 C 10.275363 11.253239 11.503369 10.835436 9.863220 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563072 10.378007 10.344472 9.516555 8.661262 30 C 8.235253 9.107329 9.142943 8.332715 7.410635 31 C 11.874681 12.704809 12.722644 11.944648 11.101135 32 H 5.080574 5.342145 5.606373 5.494556 5.187974 33 H 4.342709 5.493375 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095125 10.202228 10.681328 10.143354 9.077814 39 H 11.158346 12.159864 12.469874 11.843464 10.861278 40 H 9.973813 10.692063 10.518514 9.628854 8.861471 41 H 7.565649 8.370761 8.294135 7.412827 6.527030 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122525 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300453 6.650924 7.248799 8.696737 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561563 13.811924 14.033680 13.027213 11.697753 33 H 9.555836 10.908417 11.468519 10.769628 9.398361 34 H 9.038783 10.321387 10.698952 9.861149 8.512338 35 H 11.270738 12.297694 12.211104 11.068539 9.921850 36 H 6.274914 7.346565 7.334563 6.233374 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339646 9.488953 9.597130 8.568696 7.281106 43 H 7.718098 8.967573 9.323444 8.503245 7.176480 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877402 0.000000 35 H 13.419807 6.261021 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179765 38 H 4.588183 12.562380 9.287629 8.956632 11.550628 39 H 2.678195 14.696078 11.626615 11.137072 13.265682 40 H 2.681361 13.367251 11.395953 10.372151 11.184386 41 H 4.606064 10.951520 8.968751 7.955440 9.059498 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516244 10.423523 8.900903 43 H 3.316838 6.057359 7.686081 9.792405 9.029866 41 42 43 41 H 0.000000 42 H 6.538384 0.000000 43 H 6.659996 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697826436 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000038 0.000022 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2129 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3245 1007. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.59D-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 0.000000157 -0.000000059 -0.000000141 2 9 -0.000000540 0.000000239 0.000000252 3 9 -0.000000226 0.000000195 0.000000128 4 8 -0.000000130 0.000000147 -0.000000145 5 1 -0.000000146 0.000000083 -0.000000061 6 7 -0.000000472 0.000000414 -0.000000434 7 7 -0.000000459 0.000000302 -0.000000240 8 7 -0.000000331 0.000000313 -0.000000279 9 7 0.000000182 -0.000000081 0.000000023 10 7 0.000000862 -0.000000581 0.000000310 11 6 -0.000000540 0.000000393 -0.000000316 12 6 -0.000000352 0.000000322 -0.000000351 13 6 -0.000000229 0.000000178 -0.000000239 14 6 -0.000000162 0.000000159 -0.000000126 15 6 -0.000000316 0.000000066 0.000000035 16 6 -0.000000351 0.000000208 0.000000106 17 6 -0.000000450 0.000000307 0.000000230 18 6 -0.000000508 0.000000218 0.000000322 19 6 -0.000000546 0.000000094 0.000000139 20 6 -0.000000413 0.000000125 0.000000079 21 6 -0.000000040 0.000000029 -0.000000059 22 6 0.000000076 -0.000000038 -0.000000012 23 6 0.000000310 -0.000000173 -0.000000063 24 6 0.000000310 -0.000000189 0.000000020 25 6 0.000000422 -0.000000264 0.000000082 26 6 0.000000559 -0.000000333 0.000000044 27 6 0.000000667 -0.000000419 0.000000106 28 6 0.000000648 -0.000000433 0.000000212 29 6 0.000000523 -0.000000351 0.000000234 30 6 0.000000414 -0.000000281 0.000000155 31 6 0.000000763 -0.000000509 0.000000269 32 1 -0.000000652 0.000000460 -0.000000307 33 1 -0.000000265 0.000000259 -0.000000400 34 1 -0.000000338 0.000000191 0.000000031 35 1 -0.000000577 0.000000200 0.000000415 36 1 -0.000000075 0.000000041 0.000000047 37 1 0.000000399 -0.000000199 -0.000000106 38 1 0.000000576 -0.000000325 -0.000000032 39 1 0.000000771 -0.000000464 0.000000081 40 1 0.000000505 -0.000000367 0.000000305 41 1 0.000000310 -0.000000225 0.000000189 42 1 -0.000000224 0.000000184 -0.000000190 43 1 -0.000000111 0.000000161 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000019 Search for a local minimum. Step number 79 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 79 DE= 2.59D-11 DEPred=-1.22D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00371 0.00471 0.00524 0.00897 Eigenvalues --- 0.01228 0.01475 0.01484 0.01623 0.01737 Eigenvalues --- 0.01759 0.01797 0.01952 0.01994 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02160 0.02169 0.02226 Eigenvalues --- 0.02253 0.02300 0.02323 0.02421 0.02445 Eigenvalues --- 0.02518 0.03728 0.04602 0.04835 0.05511 Eigenvalues --- 0.05675 0.06319 0.06519 0.07178 0.07703 Eigenvalues --- 0.07902 0.08003 0.09505 0.12684 0.13208 Eigenvalues --- 0.15394 0.15505 0.15745 0.15933 0.15989 Eigenvalues --- 0.15997 0.16004 0.16007 0.16027 0.16114 Eigenvalues --- 0.16280 0.17193 0.19209 0.19739 0.22038 Eigenvalues --- 0.22771 0.22887 0.23055 0.23443 0.23785 Eigenvalues --- 0.23963 0.24291 0.24504 0.24596 0.24902 Eigenvalues --- 0.25072 0.25121 0.25328 0.25735 0.25816 Eigenvalues --- 0.26299 0.27842 0.31300 0.32806 0.33721 Eigenvalues --- 0.34389 0.34690 0.35025 0.35134 0.35308 Eigenvalues --- 0.35382 0.35405 0.35469 0.35574 0.35683 Eigenvalues --- 0.35957 0.35980 0.36384 0.36841 0.38746 Eigenvalues --- 0.39278 0.39701 0.40455 0.41423 0.41914 Eigenvalues --- 0.42614 0.43062 0.44172 0.44427 0.44937 Eigenvalues --- 0.45173 0.45863 0.46052 0.46123 0.48187 Eigenvalues --- 0.48764 0.49755 0.50662 0.50809 0.51179 Eigenvalues --- 0.52279 0.53187 0.53603 0.54857 0.55081 Eigenvalues --- 0.58787 0.64825 1.25575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.88086714D-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: 0.68456 0.31544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000901 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 3.38794 0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61985 0.00000 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0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 -0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 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0.00000 3.13897 D77 -3.12659 0.00000 -0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 -0.00000 0.00000 -0.00000 0.00509 D79 -3.08455 -0.00000 -0.00001 -0.00000 -0.00001 -3.08456 D80 0.05683 -0.00000 -0.00001 -0.00000 -0.00001 0.05681 D81 0.06744 -0.00000 -0.00001 -0.00000 -0.00001 0.06742 D82 -3.07437 -0.00000 -0.00001 -0.00000 -0.00001 -3.07439 D83 -3.13927 0.00000 -0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 -0.00000 0.00000 -0.00000 0.00757 D85 0.00254 0.00000 -0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 -0.00000 0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 -0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.063041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176981 5.324019 7.730577 2 9 0 -0.344254 7.440141 1.384538 3 9 0 2.915343 10.184019 4.809389 4 8 0 2.686192 5.923224 5.016101 5 1 0 1.735417 5.738933 4.989468 6 7 0 5.236110 6.059191 1.637510 7 7 0 4.965881 8.136669 2.516510 8 7 0 4.761267 7.181203 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174046 15.990752 11 6 0 5.245779 7.410742 1.445525 12 6 0 4.924335 5.954583 2.918370 13 6 0 4.394761 7.545824 4.820636 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417217 3.178973 17 6 0 0.432385 8.130326 2.249847 18 6 0 0.407822 9.530776 2.237805 19 6 0 1.238030 10.189706 3.119849 20 6 0 2.024329 9.510125 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077533 6.425053 12.172551 27 6 0 0.734493 6.900027 13.431544 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762357 9.173462 12.570025 30 6 0 1.104918 8.688514 11.315145 31 6 0 0.219765 8.774274 14.936543 32 1 0 5.470906 7.871237 0.493520 33 1 0 4.804876 5.041994 3.483008 34 1 0 1.166306 6.335707 3.134650 35 1 0 -0.299571 10.040768 1.586733 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982737 38 1 0 1.201795 5.356300 12.037494 39 1 0 0.591675 6.210777 14.256180 40 1 0 0.638899 10.238807 12.729924 41 1 0 1.251251 9.371929 10.487423 42 1 0 4.648193 8.594795 4.955046 43 1 0 4.966111 6.936355 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754258 5.697454 4.235026 4.857267 7 N 6.547936 5.473942 3.695083 4.042806 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777766 4.227816 4.255529 10 N 9.385756 14.711367 11.616468 11.772659 11.665333 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576998 5.684853 5.049765 3.067693 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107445 6.396317 6.323454 26 C 4.706612 10.928546 8.468975 7.352169 7.245706 27 C 6.088152 12.107261 9.480626 8.693845 8.580130 28 C 6.798244 12.317178 9.330745 9.185171 9.089407 29 C 6.343471 11.372955 8.116899 8.445528 8.379002 30 C 5.031726 10.113135 6.916577 7.058697 7.007977 31 C 8.225625 13.629192 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523277 5.657131 6.222070 33 H 5.002721 6.055430 5.636491 2.759667 3.489517 34 H 4.813265 2.562121 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258574 7.723243 5.253965 5.122580 38 H 4.416057 10.964403 8.859380 7.198944 7.078547 39 H 6.773701 12.964045 10.508470 9.478857 9.348942 40 H 7.177346 11.726760 8.241364 9.072966 9.020303 41 H 4.984250 9.441396 5.972333 6.624800 6.607615 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904148 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615691 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266909 4.541337 4.596012 6.678350 13.789563 18 C 5.977008 4.774632 5.097620 6.925937 13.765794 19 C 5.936592 4.298354 4.646000 6.192455 12.976787 20 C 5.276628 3.572545 3.634058 5.083584 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332021 10.549313 9.482370 3.731145 4.842262 27 C 12.651909 11.771656 10.750409 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216097 10.946128 10.139620 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345250 4.249980 3.708040 5.831785 13.223412 35 H 6.819039 5.675831 6.109615 7.846290 14.431932 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221611 8.922148 7.689552 3.348689 7.728853 38 H 11.177182 10.608861 9.457311 4.089598 5.640516 39 H 13.447103 12.675274 11.606790 5.838269 3.496379 40 H 12.713976 11.289622 10.589185 4.865103 3.502314 41 H 10.255452 8.880304 8.148337 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015130 43 H 3.994597 3.239327 2.082120 4.546575 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655374 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076757 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550539 10.032901 8.143143 7.334172 8.308101 27 C 12.817066 11.356736 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638317 8.875975 9.655148 29 C 12.122819 10.992619 8.711864 7.961546 8.634236 30 C 10.779092 9.621234 7.369359 6.586028 7.302409 31 C 14.461245 13.210606 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522341 9.867809 8.189754 7.385172 8.449939 39 H 13.682597 12.140161 10.260375 9.483565 10.437553 40 H 12.512352 11.531961 9.160539 8.449953 8.999855 41 H 10.077620 9.080769 6.732665 5.969643 6.562230 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461416 26 C 9.048744 10.088817 10.430399 9.805599 8.779357 27 C 10.275359 11.253233 11.503363 10.835432 9.863218 28 C 10.512873 11.390698 11.470434 10.711317 9.816813 29 C 9.563074 10.378010 10.344474 9.516556 8.661262 30 C 8.235256 9.107332 9.142946 8.332716 7.410635 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373762 8.577651 9.255139 8.855635 7.743024 38 H 9.095117 10.202217 10.681318 10.143348 9.077811 39 H 11.158339 12.159855 12.469865 11.843458 10.861275 40 H 9.973817 10.692069 10.518520 9.628858 8.861471 41 H 7.565655 8.370769 8.294143 7.412832 6.527032 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716902 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133698 5.936095 7.128259 43 H 2.765434 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561566 13.811927 14.033680 13.027210 11.697750 33 H 9.555841 10.908422 11.468520 10.769626 9.398359 34 H 9.038779 10.321383 10.698952 9.861152 8.512342 35 H 11.270730 12.297686 12.211101 11.068542 9.921853 36 H 6.274915 7.346566 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339651 9.488957 9.597130 8.568692 7.281101 43 H 7.718105 8.967579 9.323445 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419804 6.261021 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263584 7.076418 10.179763 38 H 4.588183 12.562386 9.287637 8.956624 11.550616 39 H 2.678195 14.696082 11.626622 11.137065 13.265671 40 H 2.681361 13.367246 11.395950 10.372156 11.184393 41 H 4.606064 10.951514 8.968746 7.955446 9.059508 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516254 10.423530 8.900895 43 H 3.316838 6.057361 7.686093 9.792414 9.029858 41 42 43 41 H 0.000000 42 H 6.538375 0.000000 43 H 6.659986 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1697997000 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000012 -0.000007 0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2257 2177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.16D-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 0.000000152 -0.000000031 -0.000000132 2 9 -0.000000558 0.000000224 0.000000229 3 9 -0.000000338 0.000000102 0.000000033 4 8 -0.000000150 0.000000110 -0.000000148 5 1 -0.000000121 0.000000103 -0.000000062 6 7 -0.000000483 0.000000374 -0.000000371 7 7 -0.000000457 0.000000352 -0.000000246 8 7 -0.000000328 0.000000253 -0.000000299 9 7 0.000000185 -0.000000135 0.000000024 10 7 0.000000857 -0.000000578 0.000000320 11 6 -0.000000542 0.000000413 -0.000000318 12 6 -0.000000351 0.000000306 -0.000000369 13 6 -0.000000192 0.000000198 -0.000000215 14 6 -0.000000182 0.000000097 -0.000000047 15 6 -0.000000286 0.000000220 0.000000053 16 6 -0.000000372 0.000000158 0.000000084 17 6 -0.000000506 0.000000135 0.000000189 18 6 -0.000000546 0.000000207 0.000000254 19 6 -0.000000390 0.000000252 0.000000320 20 6 -0.000000304 0.000000175 0.000000149 21 6 -0.000000064 0.000000041 0.000000014 22 6 0.000000093 -0.000000028 -0.000000049 23 6 0.000000315 -0.000000150 -0.000000088 24 6 0.000000310 -0.000000155 0.000000007 25 6 0.000000428 -0.000000258 0.000000071 26 6 0.000000561 -0.000000331 0.000000058 27 6 0.000000672 -0.000000377 0.000000112 28 6 0.000000651 -0.000000421 0.000000196 29 6 0.000000511 -0.000000387 0.000000251 30 6 0.000000398 -0.000000269 0.000000186 31 6 0.000000781 -0.000000534 0.000000208 32 1 -0.000000649 0.000000467 -0.000000321 33 1 -0.000000262 0.000000288 -0.000000416 34 1 -0.000000339 0.000000176 0.000000028 35 1 -0.000000633 0.000000241 0.000000360 36 1 -0.000000070 0.000000009 0.000000032 37 1 0.000000399 -0.000000193 -0.000000108 38 1 0.000000588 -0.000000320 -0.000000031 39 1 0.000000785 -0.000000460 0.000000072 40 1 0.000000497 -0.000000389 0.000000295 41 1 0.000000297 -0.000000235 0.000000192 42 1 -0.000000231 0.000000183 -0.000000194 43 1 -0.000000124 0.000000169 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000016 Search for a local minimum. Step number 80 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 80 DE= -2.64D-11 DEPred=-2.06D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00376 0.00472 0.00523 0.00892 Eigenvalues --- 0.01223 0.01475 0.01486 0.01623 0.01737 Eigenvalues --- 0.01759 0.01799 0.01952 0.01980 0.02012 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02160 0.02169 0.02233 Eigenvalues --- 0.02258 0.02302 0.02327 0.02420 0.02445 Eigenvalues --- 0.02516 0.03731 0.04601 0.04836 0.05511 Eigenvalues --- 0.05672 0.06291 0.06522 0.07158 0.07693 Eigenvalues --- 0.07900 0.08003 0.09499 0.12686 0.13208 Eigenvalues --- 0.15363 0.15516 0.15742 0.15928 0.15988 Eigenvalues --- 0.15996 0.16004 0.16007 0.16026 0.16116 Eigenvalues --- 0.16280 0.17199 0.19209 0.19773 0.22034 Eigenvalues --- 0.22768 0.22854 0.23052 0.23448 0.23788 Eigenvalues --- 0.23964 0.24292 0.24507 0.24588 0.24903 Eigenvalues --- 0.25071 0.25124 0.25327 0.25737 0.25814 Eigenvalues --- 0.26275 0.27836 0.31300 0.32775 0.33715 Eigenvalues --- 0.34391 0.34674 0.35021 0.35134 0.35306 Eigenvalues --- 0.35382 0.35405 0.35468 0.35574 0.35686 Eigenvalues --- 0.35956 0.35981 0.36386 0.36844 0.38735 Eigenvalues --- 0.39245 0.39692 0.40481 0.41421 0.41915 Eigenvalues --- 0.42631 0.43137 0.44150 0.44406 0.44936 Eigenvalues --- 0.45179 0.45857 0.46055 0.46136 0.48180 Eigenvalues --- 0.48768 0.49686 0.50638 0.50781 0.51179 Eigenvalues --- 0.52283 0.53167 0.53570 0.54858 0.55060 Eigenvalues --- 0.58757 0.64799 1.25574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.19853397D-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= 6.43824253D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 0.00000 0.00000 -0.00000 -0.00000 1.26328 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0.00004 0.00004 0.06746 D82 -3.07439 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.232662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324020 7.730575 2 9 0 -0.344252 7.440161 1.384533 3 9 0 2.915355 10.184018 4.809391 4 8 0 2.686182 5.923225 5.016099 5 1 0 1.735405 5.738939 4.989466 6 7 0 5.236106 6.059179 1.637513 7 7 0 4.965885 8.136659 2.516513 8 7 0 4.761265 7.181194 3.467746 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410730 1.445528 12 6 0 4.924328 5.954572 2.918373 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417227 3.178970 17 6 0 0.432389 8.130341 2.249844 18 6 0 0.407835 9.530791 2.237802 19 6 0 1.238046 10.189715 3.119848 20 6 0 2.024339 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183979 7.111989 7.598934 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077577 6.425056 12.172561 27 6 0 0.734537 6.900029 13.431554 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762315 9.173457 12.570016 30 6 0 1.104876 8.688511 11.315136 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470912 7.871225 0.493523 33 1 0 4.804864 5.041984 3.483010 34 1 0 1.166300 6.335717 3.134647 35 1 0 -0.299554 10.040787 1.586729 36 1 0 2.528200 8.913195 6.597673 37 1 0 1.592148 4.604222 9.982735 38 1 0 1.201876 5.356306 12.037511 39 1 0 0.591753 6.210781 14.256198 40 1 0 0.638823 10.238799 12.729908 41 1 0 1.251176 9.371924 10.487407 42 1 0 4.648196 8.594786 4.955048 43 1 0 4.966106 6.936344 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695084 4.042805 4.722347 8 N 5.319718 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703123 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616471 11.772659 11.665332 11 C 7.298889 5.590444 4.943439 4.638233 5.260905 12 C 5.576995 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649359 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928568 8.468973 7.352169 7.245713 27 C 6.088151 12.107281 9.480626 8.693845 8.580136 28 C 6.798244 12.317182 9.330748 9.185171 9.089407 29 C 6.343470 11.372944 8.116904 8.445528 8.378996 30 C 5.031726 10.113121 6.916581 7.058696 7.007970 31 C 8.225624 13.629196 10.574159 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453579 2.029871 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723244 5.253965 5.122581 38 H 4.416056 10.964438 8.859376 7.198943 7.078559 39 H 6.773700 12.964075 10.508468 9.478857 9.348952 40 H 7.177345 11.726736 8.241371 9.072966 9.020293 41 H 4.984250 9.441367 5.972341 6.624799 6.607603 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598614 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789566 18 C 5.977009 4.774631 5.097620 6.925940 13.765799 19 C 5.936592 4.298353 4.646000 6.192457 12.976792 20 C 5.276629 3.572545 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869693 1.343314 8.930028 23 C 8.505344 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332011 10.549303 9.482359 3.731144 4.842262 27 C 12.651900 11.771648 10.750399 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216103 10.946136 10.139628 4.228818 3.520029 30 C 10.846051 9.624329 8.787646 2.840786 4.844834 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708040 5.831786 13.223413 35 H 6.819040 5.675830 6.109614 7.846293 14.431938 36 H 6.330983 4.816760 4.216972 2.561370 9.748716 37 H 9.221608 8.922146 7.689549 3.348689 7.728850 38 H 11.177164 10.608842 9.457291 4.089596 5.640516 39 H 13.447089 12.675261 11.606775 5.838268 3.496379 40 H 12.713987 11.289637 10.589199 4.865104 3.502314 41 H 10.255465 8.880320 8.148354 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550529 10.032889 8.143131 7.334170 8.308108 27 C 12.817058 11.356726 9.378814 8.593871 9.504052 28 C 13.086505 11.800913 9.638316 8.875975 9.655150 29 C 12.122826 10.992625 8.711873 7.961548 8.634234 30 C 10.779099 9.621241 7.369368 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522323 9.867789 8.189732 7.385168 8.449949 39 H 13.682584 12.140145 10.260359 9.483563 10.437562 40 H 12.512365 11.531972 9.160555 8.449957 8.999850 41 H 10.077635 9.080783 6.732685 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143861 5.516284 4.321196 23 C 6.512957 7.711421 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173563 8.481152 7.461418 26 C 9.048757 10.088835 10.430416 9.805612 8.779363 27 C 10.275370 11.253249 11.503379 10.835444 9.863224 28 C 10.512875 11.390702 11.470439 10.711322 9.816816 29 C 9.563067 10.378001 10.344467 9.516553 8.661261 30 C 8.235248 9.107322 9.142937 8.332712 7.410634 31 C 11.874683 12.704811 12.722647 11.944651 11.101137 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577654 9.255143 8.855638 7.743026 38 H 9.095138 10.202245 10.681345 10.143365 9.077820 39 H 11.158356 12.159878 12.469889 11.843475 10.861283 40 H 9.973804 10.692051 10.518504 9.628848 8.861468 41 H 7.565637 8.370746 8.294121 7.412818 6.527026 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056277 7.133890 9.250815 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926430 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133695 5.936092 7.128257 43 H 2.765434 3.474371 5.223347 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027217 11.697757 33 H 9.555828 10.908411 11.468517 10.769631 9.398365 34 H 9.038791 10.321393 10.698953 9.861144 8.512333 35 H 11.270751 12.297707 12.211107 11.068533 9.921843 36 H 6.274913 7.346564 7.334563 6.233376 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339637 9.488946 9.597130 8.568703 7.281114 43 H 7.718086 8.967563 9.323442 8.503252 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088311 5.278542 3.877403 0.000000 35 H 13.419811 6.261020 7.391819 4.274613 0.000000 36 H 8.653610 6.856084 5.465399 4.526667 5.863208 37 H 6.619137 10.759333 7.263580 7.076420 10.179768 38 H 4.588183 12.562370 9.287616 8.956645 11.550649 39 H 2.678195 14.696070 11.626606 11.137082 13.265700 40 H 2.681361 13.367259 11.395960 10.372141 11.184373 41 H 4.606064 10.951529 8.968759 7.955428 9.059481 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516229 10.423511 8.900916 43 H 3.316838 6.057357 7.686060 9.792389 9.029879 41 42 43 41 H 0.000000 42 H 6.538400 0.000000 43 H 6.660013 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697543677 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000033 0.000019 -0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2184 415. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.28D-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 0.000000144 -0.000000047 -0.000000099 2 9 -0.000000546 0.000000231 0.000000239 3 9 -0.000000285 0.000000145 0.000000077 4 8 -0.000000115 0.000000123 -0.000000135 5 1 -0.000000160 0.000000089 -0.000000066 6 7 -0.000000461 0.000000401 -0.000000427 7 7 -0.000000448 0.000000318 -0.000000259 8 7 -0.000000322 0.000000279 -0.000000281 9 7 0.000000176 -0.000000101 0.000000036 10 7 0.000000869 -0.000000582 0.000000307 11 6 -0.000000555 0.000000409 -0.000000317 12 6 -0.000000359 0.000000333 -0.000000358 13 6 -0.000000238 0.000000170 -0.000000217 14 6 -0.000000186 0.000000195 -0.000000128 15 6 -0.000000287 0.000000056 0.000000067 16 6 -0.000000347 0.000000212 0.000000098 17 6 -0.000000468 0.000000274 0.000000216 18 6 -0.000000512 0.000000201 0.000000310 19 6 -0.000000525 0.000000157 0.000000175 20 6 -0.000000339 0.000000167 0.000000131 21 6 -0.000000037 0.000000019 -0.000000074 22 6 0.000000075 -0.000000053 0.000000004 23 6 0.000000320 -0.000000147 -0.000000106 24 6 0.000000302 -0.000000194 0.000000051 25 6 0.000000428 -0.000000258 0.000000065 26 6 0.000000566 -0.000000334 0.000000011 27 6 0.000000668 -0.000000423 0.000000107 28 6 0.000000659 -0.000000443 0.000000193 29 6 0.000000524 -0.000000338 0.000000228 30 6 0.000000424 -0.000000312 0.000000141 31 6 0.000000739 -0.000000493 0.000000314 32 1 -0.000000650 0.000000460 -0.000000315 33 1 -0.000000267 0.000000264 -0.000000394 34 1 -0.000000348 0.000000178 0.000000029 35 1 -0.000000596 0.000000211 0.000000400 36 1 -0.000000078 0.000000048 0.000000047 37 1 0.000000405 -0.000000193 -0.000000117 38 1 0.000000570 -0.000000320 -0.000000030 39 1 0.000000771 -0.000000467 0.000000087 40 1 0.000000504 -0.000000363 0.000000308 41 1 0.000000310 -0.000000223 0.000000188 42 1 -0.000000220 0.000000194 -0.000000193 43 1 -0.000000105 0.000000159 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000015 Search for a local minimum. Step number 81 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 81 DE= -1.18D-11 DEPred=-2.23D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00064 0.00373 0.00469 0.00523 0.00895 Eigenvalues --- 0.01226 0.01475 0.01485 0.01623 0.01737 Eigenvalues --- 0.01759 0.01798 0.01953 0.01990 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02134 0.02160 0.02169 0.02228 Eigenvalues --- 0.02254 0.02301 0.02323 0.02421 0.02445 Eigenvalues --- 0.02517 0.03729 0.04602 0.04835 0.05512 Eigenvalues --- 0.05675 0.06309 0.06525 0.07173 0.07698 Eigenvalues --- 0.07899 0.08003 0.09502 0.12682 0.13211 Eigenvalues --- 0.15381 0.15499 0.15742 0.15931 0.15989 Eigenvalues --- 0.15997 0.16004 0.16007 0.16026 0.16114 Eigenvalues --- 0.16279 0.17190 0.19201 0.19761 0.22037 Eigenvalues --- 0.22772 0.22876 0.23054 0.23442 0.23787 Eigenvalues --- 0.23961 0.24292 0.24505 0.24588 0.24902 Eigenvalues --- 0.25072 0.25123 0.25331 0.25735 0.25815 Eigenvalues --- 0.26295 0.27833 0.31294 0.32789 0.33718 Eigenvalues --- 0.34389 0.34685 0.35023 0.35134 0.35307 Eigenvalues --- 0.35382 0.35405 0.35469 0.35574 0.35682 Eigenvalues --- 0.35957 0.35980 0.36382 0.36843 0.38742 Eigenvalues --- 0.39259 0.39695 0.40467 0.41422 0.41915 Eigenvalues --- 0.42624 0.43096 0.44168 0.44404 0.44937 Eigenvalues --- 0.45170 0.45862 0.46055 0.46127 0.48184 Eigenvalues --- 0.48769 0.49733 0.50657 0.50793 0.51164 Eigenvalues --- 0.52278 0.53176 0.53612 0.54854 0.55085 Eigenvalues --- 0.58776 0.64811 1.25576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.71045698D-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= 6.40758035D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004096 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 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0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00006 -0.00006 -3.08459 D80 0.05685 -0.00000 0.00000 -0.00006 -0.00006 0.05679 D81 0.06746 -0.00000 0.00000 -0.00007 -0.00007 0.06740 D82 -3.07435 -0.00000 0.00000 -0.00007 -0.00007 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.126599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176986 5.324019 7.730579 2 9 0 -0.344251 7.440126 1.384535 3 9 0 2.915331 10.184019 4.809387 4 8 0 2.686196 5.923224 5.016103 5 1 0 1.735421 5.738930 4.989469 6 7 0 5.236112 6.059201 1.637509 7 7 0 4.965880 8.136678 2.516512 8 7 0 4.761267 7.181211 3.467744 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067840 9.174048 15.990753 11 6 0 5.245780 7.410752 1.445526 12 6 0 4.924337 5.954591 2.918369 13 6 0 4.394760 7.545830 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988125 8.114294 4.089122 16 6 0 1.182033 7.417209 3.178971 17 6 0 0.432384 8.130315 2.249845 18 6 0 0.407815 9.530765 2.237802 19 6 0 1.238020 10.189698 3.119847 20 6 0 2.024321 9.510121 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183985 7.111989 7.598936 23 6 0 1.745912 5.482402 9.372286 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077505 6.425051 12.172546 27 6 0 0.734465 6.900026 13.431538 28 6 0 0.573811 8.280423 13.638679 29 6 0 0.762388 9.173464 12.570032 30 6 0 1.104947 8.688516 11.315152 31 6 0 0.219768 8.774276 14.936544 32 1 0 5.470907 7.871249 0.493521 33 1 0 4.804878 5.042002 3.483006 34 1 0 1.166311 6.335699 3.134649 35 1 0 -0.299579 10.040753 1.586729 36 1 0 2.528192 8.913195 6.597672 37 1 0 1.592172 4.604220 9.982739 38 1 0 1.201741 5.356296 12.037482 39 1 0 0.591624 6.210774 14.256169 40 1 0 0.638952 10.238811 12.729936 41 1 0 1.251302 9.371932 10.487435 42 1 0 4.648188 8.594801 4.955047 43 1 0 4.966112 6.936362 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857423 5.754251 5.697452 4.235027 4.857267 7 N 6.547937 5.473943 3.695082 4.042808 4.722349 8 N 5.319721 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703123 4.777765 4.227816 4.255530 10 N 9.385757 14.711372 11.616466 11.772659 11.665335 11 C 7.298893 5.590441 4.943436 4.638236 5.260906 12 C 5.576999 5.684847 5.049763 3.067694 3.808562 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529972 17 C 6.399796 1.352140 4.115092 4.195606 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982586 23 C 1.704732 8.485613 6.655282 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933669 4.883936 25 C 4.012792 9.845777 7.107444 6.396317 6.323455 26 C 4.706612 10.928538 8.468975 7.352169 7.245703 27 C 6.088152 12.107255 9.480626 8.693845 8.580128 28 C 6.798245 12.317182 9.330744 9.185171 9.089409 29 C 6.343471 11.372970 8.116896 8.445528 8.379007 30 C 5.031726 10.113150 6.916574 7.058697 7.007983 31 C 8.225625 13.629197 10.574154 10.612583 10.509750 32 H 8.349449 5.898800 5.523275 5.657134 6.222072 33 H 5.002722 6.055421 5.636489 2.759665 3.489514 34 H 4.813266 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850260 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435640 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964385 8.859382 7.198943 7.078539 39 H 6.773701 12.964032 10.508471 9.478857 9.348938 40 H 7.177346 11.726783 8.241359 9.072967 9.020311 41 H 4.984250 9.441422 5.972328 6.624801 6.607625 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615690 14.421153 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446277 1.448308 4.683714 12.138261 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558864 3.367586 2.991166 4.689112 12.124309 16 C 4.544870 3.908195 3.598611 5.629371 12.991936 17 C 5.266904 4.541337 4.596010 6.678352 13.789567 18 C 5.977002 4.774632 5.097618 6.925939 13.765796 19 C 5.936587 4.298354 4.645998 6.192456 12.976788 20 C 5.276624 3.572545 3.634057 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025897 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332028 10.549318 9.482376 3.731146 4.842262 27 C 12.651914 11.771660 10.750414 4.874951 3.516312 28 C 13.065181 11.958826 11.054003 5.079759 2.596639 29 C 12.216092 10.946120 10.139614 4.228816 3.520029 30 C 10.846040 9.624313 8.787631 2.840783 4.844834 31 C 14.470648 13.311248 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345245 4.249982 3.708038 5.831787 13.223416 35 H 6.819033 5.675831 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221613 8.922148 7.689552 3.348689 7.728854 38 H 11.177194 10.608871 9.457323 4.089600 5.640515 39 H 13.447111 12.675282 11.606799 5.838270 3.496379 40 H 12.713967 11.289611 10.589174 4.865101 3.502314 41 H 10.255442 8.880291 8.148324 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015126 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575947 0.000000 16 C 4.418021 4.026413 3.610155 2.582516 1.401459 17 C 4.932898 5.035707 4.759309 3.858676 2.409051 18 C 5.341166 5.800962 5.148469 4.392151 2.816230 19 C 5.156358 5.618332 4.455079 3.860368 2.410280 20 C 4.620653 4.715799 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576966 2.583063 3.655375 23 C 8.877000 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016736 6.190188 7.090645 26 C 11.550544 10.032907 8.143150 7.334173 8.308099 27 C 12.817070 11.356742 9.378829 8.593874 9.504044 28 C 13.086504 11.800915 9.638316 8.875975 9.655149 29 C 12.122813 10.992614 8.711857 7.961544 8.634240 30 C 10.779086 9.621229 7.369350 6.586027 7.302413 31 C 14.461243 13.210606 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211943 34 H 4.544330 3.783487 3.837948 2.805651 2.179403 35 H 6.139043 6.764561 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926673 6.569237 5.719339 6.871108 38 H 11.522351 9.867821 8.189767 7.385175 8.449934 39 H 13.682605 12.140170 10.260383 9.483567 10.437549 40 H 12.512342 11.531952 9.160527 8.449951 8.999861 41 H 10.077609 9.080758 6.732650 5.969640 6.562238 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842804 6.713990 24 C 6.612309 7.705744 8.076697 7.444526 6.350603 25 C 7.919043 8.924040 9.173559 8.481148 7.461416 26 C 9.048739 10.088810 10.430392 9.805594 8.779354 27 C 10.275355 11.253227 11.503357 10.835427 9.863216 28 C 10.512875 11.390701 11.470436 10.711318 9.816813 29 C 9.563083 10.378021 10.344485 9.516562 8.661265 30 C 8.235266 9.107344 9.142957 8.332723 7.410639 31 C 11.874683 12.704811 12.722645 11.944647 11.101133 32 H 5.080574 5.342144 5.606371 5.494554 5.187973 33 H 4.342701 5.493367 6.405755 6.273208 5.288762 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255139 8.855635 7.743024 38 H 9.095107 10.202203 10.681304 10.143338 9.077807 39 H 11.158332 12.159844 12.469854 11.843450 10.861271 40 H 9.973831 10.692087 10.518538 9.628868 8.861476 41 H 7.565672 8.370791 8.294164 7.412845 6.527038 42 H 4.068832 5.030593 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770207 2.428847 30 C 5.122522 4.178519 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680933 5.300453 6.650928 7.248802 8.696740 34 H 3.901322 4.644151 6.322354 6.649232 8.022106 35 H 6.056277 7.133889 9.250810 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239173 4.873188 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967251 6.204136 5.926433 4.637627 3.412122 41 H 4.487497 3.784266 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128257 43 H 2.765435 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561571 13.811931 14.033678 13.027203 11.697744 33 H 9.555848 10.908428 11.468522 10.769622 9.398354 34 H 9.038774 10.321379 10.698955 9.861162 8.512352 35 H 11.270722 12.297679 12.211104 11.068555 9.921867 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339657 9.488962 9.597127 8.568681 7.281090 43 H 7.718115 8.967587 9.323444 8.503231 7.176465 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088313 5.278543 3.877393 0.000000 35 H 13.419808 6.261019 7.391811 4.274613 0.000000 36 H 8.653607 6.856083 5.465398 4.526669 5.863209 37 H 6.619142 10.759337 7.263585 7.076419 10.179764 38 H 4.588183 12.562396 9.287650 8.956613 11.550600 39 H 2.678195 14.696089 11.626632 11.137058 13.265658 40 H 2.681361 13.367235 11.395942 10.372170 11.184414 41 H 4.606064 10.951503 8.968736 7.955463 9.059532 42 H 10.921236 4.594083 3.848875 4.532202 6.157657 43 H 10.699451 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222616 0.000000 39 H 8.349009 4.673790 2.454576 0.000000 40 H 6.552187 6.340689 4.963384 4.307750 0.000000 41 H 4.119605 4.806453 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516267 10.423539 8.900879 43 H 3.316839 6.057360 7.686113 9.792428 9.029842 41 42 43 41 H 0.000000 42 H 6.538355 0.000000 43 H 6.659966 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698473779 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000056 -0.000033 0.000018 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2904 2757. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.87D-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 0.000000179 -0.000000059 -0.000000183 2 9 -0.000000537 0.000000250 0.000000261 3 9 -0.000000285 0.000000140 0.000000078 4 8 -0.000000233 0.000000126 -0.000000161 5 1 -0.000000022 0.000000119 -0.000000053 6 7 -0.000000531 0.000000383 -0.000000303 7 7 -0.000000457 0.000000365 -0.000000247 8 7 -0.000000370 0.000000264 -0.000000248 9 7 0.000000176 -0.000000147 0.000000059 10 7 0.000000843 -0.000000573 0.000000337 11 6 -0.000000513 0.000000397 -0.000000351 12 6 -0.000000299 0.000000251 -0.000000418 13 6 -0.000000173 0.000000199 -0.000000263 14 6 -0.000000067 -0.000000051 0.000000009 15 6 -0.000000344 0.000000397 0.000000023 16 6 -0.000000426 0.000000130 0.000000063 17 6 -0.000000528 0.000000040 0.000000143 18 6 -0.000000557 0.000000232 0.000000243 19 6 -0.000000318 0.000000246 0.000000369 20 6 -0.000000403 0.000000125 0.000000084 21 6 -0.000000087 0.000000073 0.000000039 22 6 0.000000074 -0.000000020 -0.000000071 23 6 0.000000288 -0.000000123 0.000000004 24 6 0.000000312 -0.000000171 -0.000000077 25 6 0.000000434 -0.000000288 0.000000095 26 6 0.000000561 -0.000000326 0.000000058 27 6 0.000000696 -0.000000442 0.000000106 28 6 0.000000641 -0.000000394 0.000000217 29 6 0.000000504 -0.000000373 0.000000194 30 6 0.000000392 -0.000000251 0.000000201 31 6 0.000000794 -0.000000537 0.000000206 32 1 -0.000000654 0.000000478 -0.000000310 33 1 -0.000000258 0.000000302 -0.000000425 34 1 -0.000000325 0.000000195 0.000000034 35 1 -0.000000637 0.000000240 0.000000362 36 1 -0.000000051 0.000000009 0.000000012 37 1 0.000000401 -0.000000171 -0.000000117 38 1 0.000000596 -0.000000296 -0.000000023 39 1 0.000000788 -0.000000448 0.000000071 40 1 0.000000492 -0.000000397 0.000000298 41 1 0.000000288 -0.000000246 0.000000199 42 1 -0.000000227 0.000000175 -0.000000192 43 1 -0.000000157 0.000000182 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000843 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000031 Search for a local minimum. Step number 82 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 82 DE= 2.27D-12 DEPred=-6.13D-12 R=-3.71D-01 Trust test=-3.71D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00069 0.00365 0.00473 0.00523 0.00892 Eigenvalues --- 0.01222 0.01475 0.01487 0.01623 0.01737 Eigenvalues --- 0.01759 0.01801 0.01953 0.01982 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02168 0.02235 Eigenvalues --- 0.02261 0.02303 0.02330 0.02420 0.02445 Eigenvalues --- 0.02517 0.03733 0.04600 0.04837 0.05511 Eigenvalues --- 0.05672 0.06295 0.06519 0.07155 0.07689 Eigenvalues --- 0.07895 0.08003 0.09501 0.12684 0.13192 Eigenvalues --- 0.15366 0.15509 0.15743 0.15927 0.15988 Eigenvalues --- 0.15996 0.16004 0.16007 0.16026 0.16116 Eigenvalues --- 0.16280 0.17202 0.19199 0.19777 0.22035 Eigenvalues --- 0.22767 0.22862 0.23051 0.23447 0.23789 Eigenvalues --- 0.23963 0.24292 0.24507 0.24583 0.24903 Eigenvalues --- 0.25070 0.25123 0.25329 0.25743 0.25816 Eigenvalues --- 0.26280 0.27831 0.31308 0.32771 0.33710 Eigenvalues --- 0.34393 0.34676 0.35019 0.35132 0.35305 Eigenvalues --- 0.35382 0.35405 0.35466 0.35574 0.35682 Eigenvalues --- 0.35957 0.35981 0.36387 0.36842 0.38734 Eigenvalues --- 0.39235 0.39690 0.40468 0.41421 0.41915 Eigenvalues --- 0.42610 0.43151 0.44155 0.44404 0.44936 Eigenvalues --- 0.45171 0.45860 0.46057 0.46140 0.48177 Eigenvalues --- 0.48764 0.49691 0.50646 0.50781 0.51174 Eigenvalues --- 0.52281 0.53152 0.53603 0.54854 0.55071 Eigenvalues --- 0.58762 0.64805 1.25572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.36964925D-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: 0.37479 0.62521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002571 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 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0.00728 D76 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00001 -0.00000 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 -0.00000 0.00000 0.00510 D79 -3.08459 0.00000 0.00004 0.00000 0.00004 -3.08455 D80 0.05679 0.00000 0.00004 0.00000 0.00004 0.05683 D81 0.06740 0.00000 0.00004 -0.00000 0.00004 0.06744 D82 -3.07441 0.00000 0.00004 -0.00000 0.00004 -3.07437 D83 -3.13927 -0.00000 0.00000 -0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 -0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 -0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 -0.00000 0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 -0.00000 0.00000 -0.00000 3.13550 D94 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.046256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176977 5.324019 7.730576 2 9 0 -0.344253 7.440149 1.384536 3 9 0 2.915347 10.184018 4.809389 4 8 0 2.686188 5.923225 5.016101 5 1 0 1.735412 5.738936 4.989467 6 7 0 5.236108 6.059186 1.637511 7 7 0 4.965882 8.136665 2.516511 8 7 0 4.761266 7.181200 3.467744 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245780 7.410737 1.445526 12 6 0 4.924332 5.954579 2.918371 13 6 0 4.394760 7.545821 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988128 8.114300 4.089123 16 6 0 1.182032 7.417220 3.178971 17 6 0 0.432387 8.130332 2.249846 18 6 0 0.407827 9.530782 2.237803 19 6 0 1.238036 10.189709 3.119849 20 6 0 2.024333 9.510127 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598934 23 6 0 1.745905 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077550 6.425054 12.172555 27 6 0 0.734510 6.900027 13.431548 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762342 9.173460 12.570022 30 6 0 1.104902 8.688513 11.315141 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470908 7.871232 0.493521 33 1 0 4.804872 5.041991 3.483009 34 1 0 1.166304 6.335711 3.134649 35 1 0 -0.299564 10.040775 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592157 4.604221 9.982736 38 1 0 1.201825 5.356302 12.037500 39 1 0 0.591704 6.210779 14.256186 40 1 0 0.638870 10.238804 12.729918 41 1 0 1.251223 9.371927 10.487417 42 1 0 4.648194 8.594792 4.955047 43 1 0 4.966109 6.936351 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616469 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684854 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928555 8.468974 7.352169 7.245709 27 C 6.088151 12.107269 9.480626 8.693845 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372951 8.116901 8.445528 8.379000 30 C 5.031726 10.113130 6.916578 7.058697 7.007974 31 C 8.225624 13.629194 10.574157 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002719 6.055431 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416056 10.964416 8.859378 7.198943 7.078551 39 H 6.773700 12.964057 10.508469 9.478857 9.348946 40 H 7.177346 11.726752 8.241366 9.072966 9.020299 41 H 4.984250 9.441386 5.972336 6.624800 6.607611 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266910 4.541336 4.596013 6.678351 13.789564 18 C 5.977008 4.774632 5.097620 6.925938 13.765796 19 C 5.936592 4.298354 4.646000 6.192456 12.976789 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025895 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332017 10.549310 9.482366 3.731145 4.842262 27 C 12.651905 11.771653 10.750405 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216099 10.946131 10.139623 4.228817 3.520029 30 C 10.846047 9.624323 8.787641 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345250 4.249980 3.708040 5.831786 13.223413 35 H 6.819039 5.675831 6.109614 7.846291 14.431935 36 H 6.330982 4.816760 4.216971 2.561370 9.748715 37 H 9.221609 8.922147 7.689551 3.348689 7.728852 38 H 11.177175 10.608854 9.457303 4.089597 5.640516 39 H 13.447097 12.675269 11.606785 5.838269 3.496379 40 H 12.713980 11.289628 10.589190 4.865103 3.502314 41 H 10.255457 8.880310 8.148343 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546573 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876997 7.209600 5.656113 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550535 10.032896 8.143138 7.334171 8.308104 27 C 12.817063 11.356732 9.378820 8.593872 9.504048 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122822 10.992621 8.711868 7.961546 8.634235 30 C 10.779095 9.621236 7.369362 6.586029 7.302408 31 C 14.461245 13.210605 11.012322 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871108 38 H 11.522334 9.867801 8.189746 7.385171 8.449943 39 H 13.682592 12.140155 10.260369 9.483564 10.437556 40 H 12.512357 11.531965 9.160545 8.449954 8.999853 41 H 10.077626 9.080774 6.732673 5.969644 6.562227 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048749 10.088824 10.430406 9.805604 8.779359 27 C 10.275363 11.253239 11.503369 10.835436 9.863220 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563072 10.378007 10.344472 9.516555 8.661262 30 C 8.235253 9.107329 9.142942 8.332715 7.410635 31 C 11.874681 12.704809 12.722644 11.944648 11.101135 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342709 5.493375 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095125 10.202228 10.681328 10.143354 9.077814 39 H 11.158346 12.159864 12.469874 11.843464 10.861278 40 H 9.973812 10.692063 10.518514 9.628854 8.861471 41 H 7.565649 8.370761 8.294135 7.412827 6.527030 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122525 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300453 6.650924 7.248799 8.696737 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936094 7.128258 43 H 2.765434 3.474373 5.223349 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561563 13.811924 14.033680 13.027213 11.697753 33 H 9.555836 10.908417 11.468519 10.769628 9.398361 34 H 9.038783 10.321387 10.698952 9.861149 8.512338 35 H 11.270738 12.297694 12.211104 11.068539 9.921850 36 H 6.274914 7.346565 7.334563 6.233374 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339646 9.488953 9.597130 8.568696 7.281106 43 H 7.718098 8.967573 9.323444 8.503245 7.176481 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877402 0.000000 35 H 13.419807 6.261020 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179766 38 H 4.588183 12.562380 9.287629 8.956632 11.550629 39 H 2.678195 14.696078 11.626615 11.137072 13.265682 40 H 2.681361 13.367251 11.395953 10.372151 11.184386 41 H 4.606064 10.951520 8.968751 7.955439 9.059498 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516244 10.423523 8.900903 43 H 3.316838 6.057359 7.686081 9.792405 9.029866 41 42 43 41 H 0.000000 42 H 6.538384 0.000000 43 H 6.659996 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697844338 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000036 0.000021 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2045 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2915 1883. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.57D-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 0.000000156 -0.000000058 -0.000000140 2 9 -0.000000541 0.000000239 0.000000252 3 9 -0.000000231 0.000000191 0.000000124 4 8 -0.000000131 0.000000145 -0.000000145 5 1 -0.000000146 0.000000084 -0.000000061 6 7 -0.000000472 0.000000412 -0.000000431 7 7 -0.000000459 0.000000305 -0.000000241 8 7 -0.000000331 0.000000310 -0.000000278 9 7 0.000000181 -0.000000083 0.000000024 10 7 0.000000861 -0.000000581 0.000000311 11 6 -0.000000540 0.000000393 -0.000000316 12 6 -0.000000352 0.000000321 -0.000000353 13 6 -0.000000227 0.000000179 -0.000000238 14 6 -0.000000162 0.000000157 -0.000000123 15 6 -0.000000315 0.000000073 0.000000036 16 6 -0.000000352 0.000000206 0.000000104 17 6 -0.000000452 0.000000300 0.000000227 18 6 -0.000000509 0.000000218 0.000000320 19 6 -0.000000540 0.000000100 0.000000146 20 6 -0.000000408 0.000000129 0.000000082 21 6 -0.000000041 0.000000029 -0.000000057 22 6 0.000000076 -0.000000039 -0.000000013 23 6 0.000000310 -0.000000171 -0.000000064 24 6 0.000000310 -0.000000189 0.000000020 25 6 0.000000423 -0.000000264 0.000000081 26 6 0.000000559 -0.000000333 0.000000044 27 6 0.000000667 -0.000000418 0.000000106 28 6 0.000000649 -0.000000432 0.000000211 29 6 0.000000522 -0.000000352 0.000000234 30 6 0.000000414 -0.000000281 0.000000156 31 6 0.000000764 -0.000000509 0.000000268 32 1 -0.000000652 0.000000460 -0.000000308 33 1 -0.000000265 0.000000260 -0.000000401 34 1 -0.000000338 0.000000190 0.000000031 35 1 -0.000000579 0.000000202 0.000000413 36 1 -0.000000074 0.000000041 0.000000046 37 1 0.000000399 -0.000000198 -0.000000106 38 1 0.000000577 -0.000000324 -0.000000032 39 1 0.000000772 -0.000000464 0.000000081 40 1 0.000000505 -0.000000368 0.000000304 41 1 0.000000309 -0.000000225 0.000000189 42 1 -0.000000224 0.000000184 -0.000000190 43 1 -0.000000112 0.000000161 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000018 Search for a local minimum. Step number 83 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 83 DE= 6.37D-12 DEPred=-1.05D-11 R=-6.08D-01 Trust test=-6.08D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00063 0.00371 0.00471 0.00524 0.00897 Eigenvalues --- 0.01227 0.01475 0.01485 0.01623 0.01737 Eigenvalues --- 0.01759 0.01798 0.01953 0.01993 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02160 0.02169 0.02228 Eigenvalues --- 0.02254 0.02301 0.02324 0.02421 0.02445 Eigenvalues --- 0.02517 0.03731 0.04602 0.04835 0.05512 Eigenvalues --- 0.05675 0.06318 0.06521 0.07177 0.07703 Eigenvalues --- 0.07899 0.08003 0.09505 0.12684 0.13206 Eigenvalues --- 0.15393 0.15500 0.15744 0.15930 0.15989 Eigenvalues --- 0.15997 0.16004 0.16007 0.16027 0.16116 Eigenvalues --- 0.16280 0.17196 0.19209 0.19745 0.22039 Eigenvalues --- 0.22770 0.22889 0.23054 0.23437 0.23785 Eigenvalues --- 0.23962 0.24293 0.24504 0.24592 0.24902 Eigenvalues --- 0.25072 0.25121 0.25336 0.25740 0.25817 Eigenvalues --- 0.26302 0.27836 0.31303 0.32807 0.33719 Eigenvalues --- 0.34392 0.34691 0.35027 0.35136 0.35308 Eigenvalues --- 0.35382 0.35405 0.35470 0.35574 0.35684 Eigenvalues --- 0.35957 0.35979 0.36393 0.36850 0.38748 Eigenvalues --- 0.39263 0.39703 0.40462 0.41423 0.41916 Eigenvalues --- 0.42612 0.43067 0.44173 0.44418 0.44938 Eigenvalues --- 0.45163 0.45863 0.46054 0.46124 0.48179 Eigenvalues --- 0.48778 0.49762 0.50670 0.50812 0.51180 Eigenvalues --- 0.52280 0.53188 0.53623 0.54853 0.55099 Eigenvalues --- 0.58787 0.64820 1.25576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.35679167D-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: 0.68216 0.31784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000840 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 3.38794 0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 -0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 -0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 -0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R42 2.65578 0.00000 -0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 -0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R46 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90174 A3 1.78872 -0.00000 -0.00000 0.00000 -0.00000 1.78872 A4 1.78426 0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.06634 D59 -3.13592 0.00000 -0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 -0.00000 -0.00000 -0.05541 D61 0.06776 -0.00000 -0.00000 0.00000 0.00000 0.06776 D62 -3.13492 -0.00000 -0.00000 0.00000 -0.00000 -3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 -0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 -0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 -0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 0.00000 -0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 -0.00000 0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 -0.00000 0.00000 0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 -0.00000 0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 -0.00000 0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 -0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 -0.00000 0.00000 -0.00000 0.00509 D79 -3.08455 -0.00000 -0.00001 -0.00000 -0.00001 -3.08456 D80 0.05683 -0.00000 -0.00001 -0.00000 -0.00001 0.05681 D81 0.06744 -0.00000 -0.00001 -0.00000 -0.00001 0.06742 D82 -3.07437 -0.00000 -0.00001 -0.00000 -0.00001 -3.07438 D83 -3.13927 0.00000 -0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 -0.00000 0.00000 -0.00000 0.00757 D85 0.00254 0.00000 -0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 -0.00000 0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 -0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.791337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730577 2 9 0 -0.344254 7.440142 1.384538 3 9 0 2.915343 10.184019 4.809389 4 8 0 2.686192 5.923224 5.016101 5 1 0 1.735416 5.738934 4.989468 6 7 0 5.236110 6.059191 1.637510 7 7 0 4.965881 8.136669 2.516510 8 7 0 4.761267 7.181203 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174045 15.990752 11 6 0 5.245779 7.410741 1.445525 12 6 0 4.924335 5.954582 2.918370 13 6 0 4.394761 7.545824 4.820636 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114299 4.089123 16 6 0 1.182032 7.417217 3.178973 17 6 0 0.432385 8.130327 2.249847 18 6 0 0.407822 9.530777 2.237805 19 6 0 1.238031 10.189706 3.119849 20 6 0 2.024329 9.510125 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077535 6.425053 12.172552 27 6 0 0.734495 6.900027 13.431544 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762356 9.173461 12.570025 30 6 0 1.104917 8.688514 11.315144 31 6 0 0.219765 8.774274 14.936543 32 1 0 5.470906 7.871237 0.493520 33 1 0 4.804876 5.041994 3.483009 34 1 0 1.166306 6.335707 3.134650 35 1 0 -0.299570 10.040768 1.586733 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982737 38 1 0 1.201797 5.356300 12.037494 39 1 0 0.591678 6.210777 14.256180 40 1 0 0.638896 10.238806 12.729923 41 1 0 1.251249 9.371929 10.487423 42 1 0 4.648193 8.594795 4.955046 43 1 0 4.966111 6.936355 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754258 5.697454 4.235026 4.857267 7 N 6.547936 5.473942 3.695083 4.042806 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777766 4.227816 4.255529 10 N 9.385756 14.711367 11.616468 11.772659 11.665333 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576998 5.684853 5.049765 3.067693 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107445 6.396317 6.323454 26 C 4.706612 10.928547 8.468975 7.352169 7.245706 27 C 6.088152 12.107262 9.480626 8.693845 8.580130 28 C 6.798244 12.317178 9.330746 9.185171 9.089407 29 C 6.343471 11.372955 8.116899 8.445528 8.379002 30 C 5.031726 10.113134 6.916577 7.058697 7.007977 31 C 8.225625 13.629193 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523277 5.657131 6.222070 33 H 5.002721 6.055430 5.636491 2.759667 3.489517 34 H 4.813265 2.562121 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258574 7.723243 5.253965 5.122580 38 H 4.416057 10.964404 8.859380 7.198944 7.078547 39 H 6.773701 12.964046 10.508470 9.478857 9.348943 40 H 7.177346 11.726759 8.241364 9.072966 9.020302 41 H 4.984250 9.441395 5.972334 6.624800 6.607615 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904147 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615691 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266909 4.541337 4.596012 6.678350 13.789563 18 C 5.977008 4.774632 5.097620 6.925937 13.765794 19 C 5.936592 4.298354 4.646000 6.192455 12.976787 20 C 5.276628 3.572545 3.634058 5.083584 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332021 10.549313 9.482370 3.731145 4.842262 27 C 12.651908 11.771656 10.750409 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216097 10.946128 10.139621 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675831 6.109614 7.846290 14.431932 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221611 8.922148 7.689552 3.348689 7.728852 38 H 11.177182 10.608860 9.457310 4.089598 5.640516 39 H 13.447102 12.675274 11.606790 5.838269 3.496379 40 H 12.713976 11.289623 10.589186 4.865103 3.502314 41 H 10.255452 8.880304 8.148337 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015130 43 H 3.994597 3.239327 2.082120 4.546575 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076757 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550539 10.032900 8.143143 7.334171 8.308101 27 C 12.817066 11.356736 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638317 8.875975 9.655148 29 C 12.122820 10.992619 8.711865 7.961546 8.634236 30 C 10.779092 9.621234 7.369359 6.586028 7.302408 31 C 14.461245 13.210606 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522340 9.867808 8.189754 7.385172 8.449939 39 H 13.682597 12.140160 10.260374 9.483565 10.437553 40 H 12.512352 11.531961 9.160540 8.449953 8.999855 41 H 10.077621 9.080769 6.732666 5.969643 6.562230 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481148 7.461416 26 C 9.048744 10.088818 10.430400 9.805600 8.779357 27 C 10.275359 11.253233 11.503363 10.835432 9.863218 28 C 10.512873 11.390698 11.470434 10.711317 9.816813 29 C 9.563074 10.378009 10.344474 9.516556 8.661262 30 C 8.235256 9.107332 9.142945 8.332716 7.410635 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373762 8.577651 9.255139 8.855635 7.743024 38 H 9.095118 10.202218 10.681319 10.143348 9.077811 39 H 11.158340 12.159855 12.469866 11.843459 10.861275 40 H 9.973817 10.692069 10.518520 9.628857 8.861471 41 H 7.565655 8.370768 8.294142 7.412831 6.527032 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716902 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936095 7.128259 43 H 2.765434 3.474373 5.223351 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561566 13.811927 14.033680 13.027210 11.697750 33 H 9.555840 10.908421 11.468520 10.769626 9.398359 34 H 9.038779 10.321383 10.698952 9.861152 8.512341 35 H 11.270731 12.297687 12.211101 11.068541 9.921853 36 H 6.274915 7.346566 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339650 9.488957 9.597130 8.568692 7.281102 43 H 7.718105 8.967578 9.323445 8.503242 7.176477 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419805 6.261021 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263584 7.076418 10.179763 38 H 4.588183 12.562386 9.287636 8.956625 11.550617 39 H 2.678195 14.696082 11.626621 11.137066 13.265672 40 H 2.681361 13.367246 11.395950 10.372155 11.184392 41 H 4.606064 10.951515 8.968747 7.955446 9.059507 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516253 10.423529 8.900896 43 H 3.316838 6.057361 7.686092 9.792413 9.029859 41 42 43 41 H 0.000000 42 H 6.538376 0.000000 43 H 6.659987 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1697996956 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000011 -0.000007 0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3156 3001. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.15D-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 0.000000151 -0.000000032 -0.000000131 2 9 -0.000000557 0.000000224 0.000000230 3 9 -0.000000333 0.000000106 0.000000036 4 8 -0.000000149 0.000000111 -0.000000148 5 1 -0.000000122 0.000000102 -0.000000062 6 7 -0.000000483 0.000000375 -0.000000372 7 7 -0.000000457 0.000000351 -0.000000247 8 7 -0.000000328 0.000000254 -0.000000298 9 7 0.000000185 -0.000000134 0.000000026 10 7 0.000000857 -0.000000578 0.000000319 11 6 -0.000000542 0.000000412 -0.000000318 12 6 -0.000000351 0.000000305 -0.000000369 13 6 -0.000000193 0.000000197 -0.000000216 14 6 -0.000000182 0.000000099 -0.000000051 15 6 -0.000000287 0.000000214 0.000000053 16 6 -0.000000372 0.000000159 0.000000084 17 6 -0.000000505 0.000000141 0.000000190 18 6 -0.000000545 0.000000206 0.000000256 19 6 -0.000000396 0.000000249 0.000000314 20 6 -0.000000307 0.000000173 0.000000147 21 6 -0.000000063 0.000000041 0.000000011 22 6 0.000000092 -0.000000029 -0.000000047 23 6 0.000000315 -0.000000149 -0.000000087 24 6 0.000000310 -0.000000158 0.000000006 25 6 0.000000428 -0.000000259 0.000000071 26 6 0.000000562 -0.000000331 0.000000057 27 6 0.000000672 -0.000000380 0.000000112 28 6 0.000000651 -0.000000422 0.000000196 29 6 0.000000511 -0.000000385 0.000000249 30 6 0.000000399 -0.000000271 0.000000185 31 6 0.000000780 -0.000000533 0.000000211 32 1 -0.000000649 0.000000467 -0.000000321 33 1 -0.000000263 0.000000287 -0.000000415 34 1 -0.000000339 0.000000176 0.000000028 35 1 -0.000000631 0.000000240 0.000000362 36 1 -0.000000070 0.000000011 0.000000032 37 1 0.000000399 -0.000000192 -0.000000109 38 1 0.000000588 -0.000000319 -0.000000030 39 1 0.000000784 -0.000000460 0.000000073 40 1 0.000000497 -0.000000388 0.000000296 41 1 0.000000298 -0.000000234 0.000000192 42 1 -0.000000230 0.000000183 -0.000000194 43 1 -0.000000123 0.000000169 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000015 Search for a local minimum. Step number 84 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 84 DE= -6.37D-12 DEPred=-1.79D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00065 0.00375 0.00472 0.00522 0.00892 Eigenvalues --- 0.01222 0.01475 0.01486 0.01624 0.01737 Eigenvalues --- 0.01759 0.01800 0.01953 0.01980 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02160 0.02169 0.02234 Eigenvalues --- 0.02259 0.02303 0.02327 0.02421 0.02445 Eigenvalues --- 0.02515 0.03733 0.04601 0.04837 0.05512 Eigenvalues --- 0.05672 0.06292 0.06523 0.07159 0.07694 Eigenvalues --- 0.07898 0.08003 0.09499 0.12685 0.13206 Eigenvalues --- 0.15363 0.15510 0.15742 0.15926 0.15988 Eigenvalues --- 0.15996 0.16004 0.16007 0.16025 0.16118 Eigenvalues --- 0.16280 0.17201 0.19209 0.19777 0.22034 Eigenvalues --- 0.22767 0.22859 0.23052 0.23442 0.23789 Eigenvalues --- 0.23963 0.24294 0.24507 0.24584 0.24903 Eigenvalues --- 0.25071 0.25123 0.25336 0.25743 0.25816 Eigenvalues --- 0.26279 0.27830 0.31303 0.32778 0.33713 Eigenvalues --- 0.34394 0.34676 0.35023 0.35136 0.35306 Eigenvalues --- 0.35382 0.35406 0.35469 0.35574 0.35686 Eigenvalues --- 0.35957 0.35980 0.36394 0.36852 0.38739 Eigenvalues --- 0.39231 0.39695 0.40484 0.41420 0.41917 Eigenvalues --- 0.42628 0.43137 0.44153 0.44401 0.44938 Eigenvalues --- 0.45169 0.45857 0.46057 0.46136 0.48174 Eigenvalues --- 0.48780 0.49698 0.50648 0.50783 0.51180 Eigenvalues --- 0.52283 0.53170 0.53596 0.54853 0.55079 Eigenvalues --- 0.58759 0.64796 1.25576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.86894177D-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= 6.45243837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.885210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324020 7.730575 2 9 0 -0.344252 7.440160 1.384533 3 9 0 2.915355 10.184018 4.809391 4 8 0 2.686182 5.923225 5.016099 5 1 0 1.735406 5.738939 4.989466 6 7 0 5.236106 6.059180 1.637513 7 7 0 4.965885 8.136659 2.516512 8 7 0 4.761266 7.181194 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410730 1.445528 12 6 0 4.924329 5.954573 2.918372 13 6 0 4.394759 7.545817 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417226 3.178970 17 6 0 0.432389 8.130340 2.249844 18 6 0 0.407834 9.530790 2.237802 19 6 0 1.238045 10.189715 3.119849 20 6 0 2.024338 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183979 7.111989 7.598934 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077574 6.425056 12.172561 27 6 0 0.734535 6.900029 13.431554 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762317 9.173457 12.570017 30 6 0 1.104878 8.688511 11.315136 31 6 0 0.219766 8.774272 14.936545 32 1 0 5.470911 7.871225 0.493523 33 1 0 4.804865 5.041985 3.483010 34 1 0 1.166300 6.335717 3.134647 35 1 0 -0.299555 10.040786 1.586729 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592149 4.604222 9.982735 38 1 0 1.201871 5.356306 12.037510 39 1 0 0.591749 6.210781 14.256197 40 1 0 0.638827 10.238800 12.729909 41 1 0 1.251180 9.371924 10.487408 42 1 0 4.648196 8.594786 4.955048 43 1 0 4.966106 6.936345 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722347 8 N 5.319718 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576995 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649359 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845779 7.107445 6.396317 6.323454 26 C 4.706611 10.928566 8.468973 7.352169 7.245713 27 C 6.088151 12.107280 9.480626 8.693845 8.580135 28 C 6.798244 12.317181 9.330748 9.185171 9.089407 29 C 6.343470 11.372944 8.116903 8.445528 8.378996 30 C 5.031726 10.113122 6.916581 7.058696 7.007970 31 C 8.225624 13.629196 10.574159 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453579 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964436 8.859376 7.198943 7.078559 39 H 6.773700 12.964073 10.508468 9.478857 9.348951 40 H 7.177345 11.726738 8.241370 9.072966 9.020293 41 H 4.984250 9.441368 5.972340 6.624799 6.607603 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598614 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789566 18 C 5.977009 4.774631 5.097620 6.925940 13.765798 19 C 5.936592 4.298353 4.646000 6.192457 12.976792 20 C 5.276628 3.572545 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869693 1.343314 8.930028 23 C 8.505344 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332012 10.549304 9.482359 3.731144 4.842262 27 C 12.651900 11.771648 10.750400 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216102 10.946135 10.139627 4.228818 3.520029 30 C 10.846051 9.624328 8.787646 2.840786 4.844834 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708040 5.831786 13.223413 35 H 6.819040 5.675830 6.109614 7.846293 14.431938 36 H 6.330983 4.816760 4.216972 2.561370 9.748716 37 H 9.221608 8.922146 7.689550 3.348689 7.728850 38 H 11.177165 10.608843 9.457292 4.089596 5.640516 39 H 13.447090 12.675262 11.606776 5.838268 3.496379 40 H 12.713986 11.289636 10.589198 4.865104 3.502314 41 H 10.255464 8.880320 8.148353 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076756 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550530 10.032890 8.143131 7.334170 8.308107 27 C 12.817058 11.356727 9.378814 8.593872 9.504051 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122826 10.992625 8.711873 7.961548 8.634234 30 C 10.779099 9.621240 7.369368 6.586030 7.302406 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522324 9.867790 8.189734 7.385168 8.449948 39 H 13.682585 12.140146 10.260360 9.483563 10.437561 40 H 12.512364 11.531972 9.160554 8.449956 8.999850 41 H 10.077634 9.080782 6.732684 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173563 8.481151 7.461418 26 C 9.048756 10.088834 10.430416 9.805611 8.779363 27 C 10.275369 11.253248 11.503379 10.835443 9.863224 28 C 10.512875 11.390702 11.470439 10.711321 9.816816 29 C 9.563068 10.378001 10.344467 9.516553 8.661261 30 C 8.235248 9.107322 9.142937 8.332712 7.410634 31 C 11.874682 12.704811 12.722647 11.944651 11.101136 32 H 5.080574 5.342145 5.606373 5.494555 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095137 10.202244 10.681343 10.143364 9.077819 39 H 11.158355 12.159877 12.469888 11.843474 10.861283 40 H 9.973805 10.692052 10.518505 9.628849 8.861469 41 H 7.565638 8.370747 8.294122 7.412819 6.527026 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056277 7.133890 9.250815 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926430 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133695 5.936092 7.128257 43 H 2.765434 3.474371 5.223347 5.385118 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027217 11.697757 33 H 9.555829 10.908411 11.468518 10.769631 9.398364 34 H 9.038790 10.321393 10.698953 9.861145 8.512333 35 H 11.270750 12.297706 12.211107 11.068533 9.921843 36 H 6.274913 7.346564 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339638 9.488946 9.597130 8.568703 7.281113 43 H 7.718087 8.967563 9.323442 8.503252 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278542 3.877403 0.000000 35 H 13.419811 6.261020 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619138 10.759333 7.263580 7.076420 10.179768 38 H 4.588183 12.562371 9.287617 8.956644 11.550647 39 H 2.678195 14.696071 11.626606 11.137081 13.265699 40 H 2.681361 13.367258 11.395959 10.372142 11.184374 41 H 4.606064 10.951528 8.968759 7.955428 9.059483 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516230 10.423512 8.900915 43 H 3.316838 6.057357 7.686062 9.792391 9.029878 41 42 43 41 H 0.000000 42 H 6.538399 0.000000 43 H 6.660011 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697582201 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000031 0.000018 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2360 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3212 1095. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 0.000000145 -0.000000047 -0.000000102 2 9 -0.000000547 0.000000232 0.000000240 3 9 -0.000000285 0.000000145 0.000000076 4 8 -0.000000116 0.000000124 -0.000000136 5 1 -0.000000159 0.000000089 -0.000000065 6 7 -0.000000462 0.000000400 -0.000000425 7 7 -0.000000449 0.000000319 -0.000000258 8 7 -0.000000323 0.000000279 -0.000000280 9 7 0.000000177 -0.000000101 0.000000036 10 7 0.000000868 -0.000000582 0.000000307 11 6 -0.000000554 0.000000408 -0.000000317 12 6 -0.000000359 0.000000332 -0.000000359 13 6 -0.000000236 0.000000171 -0.000000218 14 6 -0.000000186 0.000000190 -0.000000126 15 6 -0.000000288 0.000000062 0.000000065 16 6 -0.000000348 0.000000210 0.000000097 17 6 -0.000000469 0.000000271 0.000000215 18 6 -0.000000513 0.000000201 0.000000309 19 6 -0.000000522 0.000000159 0.000000179 20 6 -0.000000340 0.000000166 0.000000131 21 6 -0.000000038 0.000000021 -0.000000070 22 6 0.000000077 -0.000000052 0.000000001 23 6 0.000000319 -0.000000148 -0.000000104 24 6 0.000000303 -0.000000193 0.000000047 25 6 0.000000428 -0.000000258 0.000000065 26 6 0.000000566 -0.000000333 0.000000014 27 6 0.000000668 -0.000000422 0.000000107 28 6 0.000000659 -0.000000442 0.000000194 29 6 0.000000524 -0.000000341 0.000000228 30 6 0.000000422 -0.000000309 0.000000143 31 6 0.000000741 -0.000000494 0.000000311 32 1 -0.000000650 0.000000460 -0.000000315 33 1 -0.000000267 0.000000264 -0.000000395 34 1 -0.000000347 0.000000178 0.000000029 35 1 -0.000000597 0.000000211 0.000000399 36 1 -0.000000077 0.000000046 0.000000047 37 1 0.000000405 -0.000000193 -0.000000116 38 1 0.000000571 -0.000000320 -0.000000030 39 1 0.000000772 -0.000000467 0.000000087 40 1 0.000000504 -0.000000363 0.000000307 41 1 0.000000309 -0.000000223 0.000000188 42 1 -0.000000221 0.000000194 -0.000000193 43 1 -0.000000106 0.000000159 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000014 Search for a local minimum. Step number 85 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 85 DE= 7.73D-12 DEPred=-1.89D-12 R=-4.10D+00 Trust test=-4.10D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00373 0.00469 0.00523 0.00896 Eigenvalues --- 0.01225 0.01475 0.01485 0.01623 0.01737 Eigenvalues --- 0.01759 0.01799 0.01953 0.01990 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02160 0.02169 0.02230 Eigenvalues --- 0.02255 0.02302 0.02324 0.02421 0.02445 Eigenvalues --- 0.02517 0.03732 0.04602 0.04835 0.05512 Eigenvalues --- 0.05674 0.06308 0.06526 0.07172 0.07700 Eigenvalues --- 0.07897 0.08003 0.09502 0.12682 0.13210 Eigenvalues --- 0.15380 0.15495 0.15742 0.15928 0.15989 Eigenvalues --- 0.15997 0.16004 0.16007 0.16026 0.16116 Eigenvalues --- 0.16280 0.17193 0.19202 0.19767 0.22037 Eigenvalues --- 0.22771 0.22879 0.23053 0.23437 0.23787 Eigenvalues --- 0.23960 0.24294 0.24505 0.24585 0.24902 Eigenvalues --- 0.25071 0.25123 0.25339 0.25741 0.25816 Eigenvalues --- 0.26298 0.27828 0.31298 0.32791 0.33716 Eigenvalues --- 0.34393 0.34686 0.35025 0.35135 0.35307 Eigenvalues --- 0.35382 0.35406 0.35470 0.35574 0.35683 Eigenvalues --- 0.35958 0.35980 0.36392 0.36852 0.38745 Eigenvalues --- 0.39246 0.39697 0.40471 0.41421 0.41917 Eigenvalues --- 0.42621 0.43099 0.44169 0.44399 0.44938 Eigenvalues --- 0.45161 0.45862 0.46057 0.46128 0.48177 Eigenvalues --- 0.48782 0.49740 0.50666 0.50796 0.51167 Eigenvalues --- 0.52279 0.53178 0.53636 0.54849 0.55104 Eigenvalues --- 0.58777 0.64807 1.25577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.18694762D-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= 6.41704181D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003775 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 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0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00006 -0.00006 -3.08459 D80 0.05685 -0.00000 0.00000 -0.00006 -0.00006 0.05679 D81 0.06746 -0.00000 0.00000 -0.00006 -0.00006 0.06740 D82 -3.07435 -0.00000 0.00000 -0.00006 -0.00006 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.213151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176985 5.324019 7.730579 2 9 0 -0.344252 7.440128 1.384535 3 9 0 2.915333 10.184019 4.809388 4 8 0 2.686196 5.923224 5.016103 5 1 0 1.735421 5.738930 4.989469 6 7 0 5.236112 6.059200 1.637509 7 7 0 4.965880 8.136677 2.516512 8 7 0 4.761267 7.181210 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067841 9.174048 15.990752 11 6 0 5.245780 7.410751 1.445526 12 6 0 4.924336 5.954590 2.918369 13 6 0 4.394760 7.545829 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988125 8.114295 4.089122 16 6 0 1.182033 7.417210 3.178971 17 6 0 0.432384 8.130316 2.249845 18 6 0 0.407816 9.530766 2.237802 19 6 0 1.238021 10.189699 3.119847 20 6 0 2.024322 9.510121 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598936 23 6 0 1.745912 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077508 6.425052 12.172546 27 6 0 0.734469 6.900026 13.431539 28 6 0 0.573811 8.280423 13.638679 29 6 0 0.762384 9.173464 12.570031 30 6 0 1.104944 8.688516 11.315151 31 6 0 0.219768 8.774276 14.936544 32 1 0 5.470907 7.871248 0.493521 33 1 0 4.804878 5.042001 3.483006 34 1 0 1.166311 6.335700 3.134650 35 1 0 -0.299578 10.040755 1.586729 36 1 0 2.528193 8.913195 6.597672 37 1 0 1.592171 4.604220 9.982739 38 1 0 1.201747 5.356296 12.037484 39 1 0 0.591630 6.210775 14.256170 40 1 0 0.638946 10.238811 12.729934 41 1 0 1.251296 9.371932 10.487434 42 1 0 4.648189 8.594800 4.955047 43 1 0 4.966112 6.936361 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857422 5.754252 5.697452 4.235027 4.857267 7 N 6.547937 5.473943 3.695082 4.042808 4.722349 8 N 5.319721 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703123 4.777765 4.227816 4.255530 10 N 9.385757 14.711372 11.616466 11.772659 11.665335 11 C 7.298893 5.590441 4.943436 4.638235 5.260906 12 C 5.576999 5.684847 5.049764 3.067694 3.808562 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529972 17 C 6.399796 1.352140 4.115092 4.195606 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982586 23 C 1.704732 8.485613 6.655282 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933669 4.883936 25 C 4.012792 9.845777 7.107444 6.396317 6.323455 26 C 4.706612 10.928539 8.468975 7.352169 7.245703 27 C 6.088152 12.107256 9.480626 8.693845 8.580128 28 C 6.798245 12.317182 9.330744 9.185171 9.089409 29 C 6.343471 11.372969 8.116896 8.445528 8.379007 30 C 5.031726 10.113148 6.916574 7.058697 7.007982 31 C 8.225625 13.629197 10.574154 10.612583 10.509750 32 H 8.349449 5.898800 5.523275 5.657133 6.222072 33 H 5.002722 6.055422 5.636490 2.759666 3.489514 34 H 4.813266 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435640 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964387 8.859382 7.198943 7.078540 39 H 6.773701 12.964033 10.508471 9.478857 9.348938 40 H 7.177346 11.726781 8.241359 9.072966 9.020310 41 H 4.984250 9.441419 5.972329 6.624801 6.607624 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615690 14.421153 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446277 1.448308 4.683714 12.138261 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558864 3.367586 2.991167 4.689112 12.124309 16 C 4.544871 3.908195 3.598611 5.629370 12.991936 17 C 5.266904 4.541337 4.596010 6.678352 13.789566 18 C 5.977003 4.774632 5.097618 6.925939 13.765796 19 C 5.936588 4.298354 4.645998 6.192456 12.976788 20 C 5.276625 3.572545 3.634057 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025896 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332027 10.549318 9.482375 3.731146 4.842262 27 C 12.651913 11.771660 10.750413 4.874951 3.516312 28 C 13.065181 11.958827 11.054003 5.079759 2.596639 29 C 12.216093 10.946121 10.139614 4.228816 3.520029 30 C 10.846041 9.624314 8.787632 2.840784 4.844834 31 C 14.470648 13.311248 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345246 4.249982 3.708039 5.831787 13.223416 35 H 6.819034 5.675831 6.109613 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221612 8.922148 7.689552 3.348689 7.728854 38 H 11.177193 10.608870 9.457322 4.089599 5.640515 39 H 13.447110 12.675281 11.606798 5.838270 3.496379 40 H 12.713968 11.289612 10.589175 4.865101 3.502314 41 H 10.255443 8.880292 8.148326 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015126 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253927 3.828358 2.578790 1.575947 0.000000 16 C 4.418021 4.026413 3.610155 2.582516 1.401459 17 C 4.932898 5.035707 4.759309 3.858676 2.409051 18 C 5.341166 5.800962 5.148469 4.392151 2.816230 19 C 5.156358 5.618332 4.455079 3.860368 2.410280 20 C 4.620653 4.715799 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545881 3.576966 2.583063 3.655375 23 C 8.877000 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550544 10.032906 8.143149 7.334172 8.308099 27 C 12.817070 11.356741 9.378829 8.593874 9.504044 28 C 13.086504 11.800915 9.638316 8.875975 9.655149 29 C 12.122814 10.992615 8.711858 7.961545 8.634240 30 C 10.779087 9.621229 7.369351 6.586027 7.302413 31 C 14.461244 13.210606 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211943 34 H 4.544330 3.783488 3.837949 2.805651 2.179403 35 H 6.139043 6.764561 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926673 6.569237 5.719339 6.871108 38 H 11.522350 9.867820 8.189766 7.385175 8.449935 39 H 13.682604 12.140169 10.260382 9.483566 10.437550 40 H 12.512343 11.531953 9.160528 8.449951 8.999860 41 H 10.077610 9.080759 6.732652 5.969640 6.562237 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612309 7.705744 8.076697 7.444526 6.350603 25 C 7.919043 8.924040 9.173559 8.481148 7.461416 26 C 9.048740 10.088811 10.430393 9.805595 8.779355 27 C 10.275356 11.253228 11.503358 10.835428 9.863216 28 C 10.512875 11.390701 11.470436 10.711318 9.816813 29 C 9.563082 10.378020 10.344484 9.516561 8.661264 30 C 8.235265 9.107343 9.142956 8.332722 7.410638 31 C 11.874683 12.704811 12.722645 11.944647 11.101133 32 H 5.080574 5.342144 5.606372 5.494554 5.187973 33 H 4.342702 5.493367 6.405755 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255139 8.855636 7.743024 38 H 9.095108 10.202205 10.681306 10.143340 9.077807 39 H 11.158333 12.159845 12.469856 11.843451 10.861272 40 H 9.973829 10.692085 10.518536 9.628867 8.861476 41 H 7.565670 8.370788 8.294161 7.412844 6.527038 42 H 4.068832 5.030593 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566185 4.981651 3.770207 2.428847 30 C 5.122522 4.178519 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920415 10.076462 11.420408 33 H 4.680933 5.300453 6.650927 7.248802 8.696740 34 H 3.901322 4.644151 6.322354 6.649232 8.022106 35 H 6.056277 7.133889 9.250810 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239173 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487497 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128257 43 H 2.765434 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561571 13.811930 14.033679 13.027204 11.697745 33 H 9.555847 10.908427 11.468521 10.769622 9.398355 34 H 9.038775 10.321380 10.698955 9.861161 8.512351 35 H 11.270723 12.297680 12.211104 11.068554 9.921866 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230910 5.283693 5.316072 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339656 9.488961 9.597127 8.568682 7.281092 43 H 7.718114 8.967586 9.323444 8.503232 7.176466 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088313 5.278543 3.877394 0.000000 35 H 13.419808 6.261019 7.391812 4.274613 0.000000 36 H 8.653607 6.856083 5.465398 4.526669 5.863209 37 H 6.619142 10.759336 7.263585 7.076419 10.179764 38 H 4.588183 12.562395 9.287648 8.956615 11.550602 39 H 2.678195 14.696088 11.626631 11.137059 13.265660 40 H 2.681361 13.367237 11.395942 10.372169 11.184412 41 H 4.606064 10.951505 8.968737 7.955461 9.059529 42 H 10.921237 4.594084 3.848875 4.532202 6.157657 43 H 10.699451 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552187 6.340689 4.963384 4.307750 0.000000 41 H 4.119606 4.806453 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516266 10.423538 8.900881 43 H 3.316839 6.057360 7.686110 9.792426 9.029844 41 42 43 41 H 0.000000 42 H 6.538358 0.000000 43 H 6.659968 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698444878 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 974 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1780 1235. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000176 -0.000000058 -0.000000177 2 9 -0.000000538 0.000000249 0.000000260 3 9 -0.000000286 0.000000140 0.000000076 4 8 -0.000000223 0.000000125 -0.000000160 5 1 -0.000000035 0.000000116 -0.000000054 6 7 -0.000000526 0.000000383 -0.000000311 7 7 -0.000000457 0.000000363 -0.000000247 8 7 -0.000000366 0.000000265 -0.000000252 9 7 0.000000177 -0.000000144 0.000000057 10 7 0.000000845 -0.000000574 0.000000334 11 6 -0.000000516 0.000000397 -0.000000347 12 6 -0.000000304 0.000000256 -0.000000414 13 6 -0.000000175 0.000000199 -0.000000259 14 6 -0.000000078 -0.000000035 -0.000000000 15 6 -0.000000339 0.000000374 0.000000025 16 6 -0.000000421 0.000000134 0.000000065 17 6 -0.000000524 0.000000055 0.000000149 18 6 -0.000000554 0.000000230 0.000000247 19 6 -0.000000331 0.000000240 0.000000358 20 6 -0.000000397 0.000000130 0.000000088 21 6 -0.000000084 0.000000069 0.000000034 22 6 0.000000075 -0.000000022 -0.000000067 23 6 0.000000290 -0.000000126 -0.000000004 24 6 0.000000311 -0.000000172 -0.000000069 25 6 0.000000433 -0.000000286 0.000000093 26 6 0.000000561 -0.000000326 0.000000057 27 6 0.000000694 -0.000000440 0.000000105 28 6 0.000000642 -0.000000398 0.000000215 29 6 0.000000505 -0.000000373 0.000000197 30 6 0.000000393 -0.000000253 0.000000198 31 6 0.000000791 -0.000000534 0.000000212 32 1 -0.000000654 0.000000476 -0.000000311 33 1 -0.000000258 0.000000300 -0.000000423 34 1 -0.000000326 0.000000194 0.000000034 35 1 -0.000000634 0.000000239 0.000000364 36 1 -0.000000053 0.000000011 0.000000015 37 1 0.000000401 -0.000000173 -0.000000117 38 1 0.000000595 -0.000000299 -0.000000024 39 1 0.000000787 -0.000000449 0.000000072 40 1 0.000000493 -0.000000395 0.000000298 41 1 0.000000289 -0.000000244 0.000000198 42 1 -0.000000227 0.000000177 -0.000000192 43 1 -0.000000153 0.000000180 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000845 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000028 Search for a local minimum. Step number 86 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 86 DE= 1.00D-11 DEPred=-5.21D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00366 0.00473 0.00522 0.00892 Eigenvalues --- 0.01221 0.01475 0.01487 0.01623 0.01737 Eigenvalues --- 0.01759 0.01801 0.01953 0.01982 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02169 0.02236 Eigenvalues --- 0.02262 0.02304 0.02330 0.02421 0.02445 Eigenvalues --- 0.02516 0.03735 0.04600 0.04837 0.05512 Eigenvalues --- 0.05672 0.06296 0.06521 0.07156 0.07690 Eigenvalues --- 0.07893 0.08003 0.09501 0.12683 0.13192 Eigenvalues --- 0.15366 0.15504 0.15742 0.15924 0.15988 Eigenvalues --- 0.15996 0.16004 0.16007 0.16026 0.16117 Eigenvalues --- 0.16281 0.17204 0.19200 0.19781 0.22035 Eigenvalues --- 0.22765 0.22866 0.23051 0.23442 0.23790 Eigenvalues --- 0.23962 0.24295 0.24508 0.24580 0.24903 Eigenvalues --- 0.25070 0.25123 0.25338 0.25748 0.25818 Eigenvalues --- 0.26284 0.27826 0.31310 0.32774 0.33708 Eigenvalues --- 0.34396 0.34678 0.35021 0.35134 0.35305 Eigenvalues --- 0.35382 0.35406 0.35468 0.35574 0.35683 Eigenvalues --- 0.35957 0.35980 0.36396 0.36851 0.38738 Eigenvalues --- 0.39223 0.39692 0.40472 0.41419 0.41917 Eigenvalues --- 0.42608 0.43150 0.44156 0.44399 0.44937 Eigenvalues --- 0.45162 0.45860 0.46059 0.46140 0.48171 Eigenvalues --- 0.48777 0.49701 0.50656 0.50784 0.51176 Eigenvalues --- 0.52282 0.53156 0.53629 0.54849 0.55090 Eigenvalues --- 0.58763 0.64801 1.25574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.14132503D-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: 0.37480 0.62520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002368 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 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0.00728 D76 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 -0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 -0.00000 0.00000 0.00510 D79 -3.08459 0.00000 0.00004 0.00000 0.00004 -3.08455 D80 0.05679 0.00000 0.00004 0.00000 0.00004 0.05683 D81 0.06740 0.00000 0.00004 -0.00000 0.00004 0.06744 D82 -3.07441 0.00000 0.00004 -0.00000 0.00004 -3.07437 D83 -3.13927 -0.00000 0.00000 -0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 -0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 -0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 -0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 -0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 -0.00000 0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 -0.00000 0.00000 -0.00000 3.13550 D94 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.885468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176977 5.324019 7.730577 2 9 0 -0.344253 7.440149 1.384536 3 9 0 2.915347 10.184018 4.809389 4 8 0 2.686188 5.923225 5.016101 5 1 0 1.735412 5.738936 4.989467 6 7 0 5.236108 6.059186 1.637511 7 7 0 4.965882 8.136665 2.516511 8 7 0 4.761266 7.181200 3.467744 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245780 7.410737 1.445526 12 6 0 4.924332 5.954579 2.918371 13 6 0 4.394760 7.545821 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988128 8.114300 4.089123 16 6 0 1.182032 7.417220 3.178971 17 6 0 0.432387 8.130332 2.249846 18 6 0 0.407827 9.530782 2.237803 19 6 0 1.238036 10.189709 3.119849 20 6 0 2.024333 9.510127 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598934 23 6 0 1.745905 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077549 6.425054 12.172555 27 6 0 0.734509 6.900027 13.431548 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762342 9.173460 12.570022 30 6 0 1.104902 8.688513 11.315141 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470908 7.871232 0.493521 33 1 0 4.804872 5.041991 3.483009 34 1 0 1.166304 6.335711 3.134649 35 1 0 -0.299564 10.040775 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592157 4.604221 9.982736 38 1 0 1.201825 5.356302 12.037500 39 1 0 0.591704 6.210778 14.256186 40 1 0 0.638871 10.238804 12.729918 41 1 0 1.251223 9.371927 10.487417 42 1 0 4.648194 8.594792 4.955047 43 1 0 4.966109 6.936351 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616469 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684854 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928555 8.468974 7.352169 7.245709 27 C 6.088151 12.107269 9.480626 8.693845 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372951 8.116901 8.445528 8.379000 30 C 5.031726 10.113130 6.916578 7.058697 7.007974 31 C 8.225624 13.629194 10.574157 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002719 6.055431 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416056 10.964416 8.859378 7.198943 7.078551 39 H 6.773700 12.964057 10.508469 9.478857 9.348946 40 H 7.177346 11.726752 8.241366 9.072966 9.020299 41 H 4.984250 9.441386 5.972336 6.624800 6.607611 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266910 4.541336 4.596012 6.678351 13.789564 18 C 5.977008 4.774632 5.097620 6.925938 13.765796 19 C 5.936592 4.298354 4.646000 6.192456 12.976789 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025895 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332017 10.549310 9.482366 3.731145 4.842262 27 C 12.651905 11.771653 10.750405 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216099 10.946131 10.139623 4.228817 3.520029 30 C 10.846047 9.624323 8.787641 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345250 4.249980 3.708040 5.831786 13.223413 35 H 6.819039 5.675831 6.109614 7.846291 14.431935 36 H 6.330982 4.816760 4.216971 2.561370 9.748715 37 H 9.221609 8.922147 7.689551 3.348689 7.728852 38 H 11.177176 10.608854 9.457303 4.089597 5.640516 39 H 13.447097 12.675269 11.606785 5.838269 3.496379 40 H 12.713980 11.289628 10.589190 4.865103 3.502314 41 H 10.255457 8.880310 8.148343 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546573 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876997 7.209600 5.656113 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550535 10.032896 8.143139 7.334171 8.308104 27 C 12.817063 11.356732 9.378820 8.593872 9.504048 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122822 10.992621 8.711868 7.961546 8.634235 30 C 10.779095 9.621236 7.369362 6.586029 7.302408 31 C 14.461245 13.210605 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871108 38 H 11.522334 9.867801 8.189746 7.385171 8.449943 39 H 13.682592 12.140155 10.260369 9.483564 10.437556 40 H 12.512357 11.531965 9.160545 8.449954 8.999853 41 H 10.077626 9.080774 6.732673 5.969644 6.562227 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048749 10.088824 10.430406 9.805604 8.779359 27 C 10.275363 11.253239 11.503369 10.835436 9.863220 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563072 10.378007 10.344472 9.516555 8.661262 30 C 8.235253 9.107329 9.142943 8.332715 7.410635 31 C 11.874681 12.704809 12.722644 11.944648 11.101135 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342709 5.493375 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095125 10.202228 10.681328 10.143354 9.077814 39 H 11.158346 12.159864 12.469874 11.843464 10.861278 40 H 9.973813 10.692063 10.518514 9.628854 8.861471 41 H 7.565649 8.370761 8.294135 7.412827 6.527030 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122525 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300453 6.650924 7.248799 8.696737 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936094 7.128258 43 H 2.765434 3.474373 5.223349 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561563 13.811924 14.033680 13.027213 11.697753 33 H 9.555836 10.908417 11.468519 10.769628 9.398361 34 H 9.038783 10.321387 10.698952 9.861149 8.512338 35 H 11.270738 12.297694 12.211104 11.068539 9.921850 36 H 6.274914 7.346565 7.334563 6.233374 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339646 9.488953 9.597130 8.568696 7.281106 43 H 7.718098 8.967573 9.323444 8.503245 7.176481 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877402 0.000000 35 H 13.419807 6.261020 7.391818 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179766 38 H 4.588183 12.562380 9.287629 8.956632 11.550629 39 H 2.678195 14.696078 11.626615 11.137072 13.265682 40 H 2.681361 13.367251 11.395953 10.372151 11.184386 41 H 4.606064 10.951520 8.968751 7.955440 9.059498 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516244 10.423523 8.900903 43 H 3.316838 6.057359 7.686081 9.792405 9.029866 41 42 43 41 H 0.000000 42 H 6.538384 0.000000 43 H 6.659996 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697859031 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000033 0.000019 -0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3451. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2325 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2168 392. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.53D-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 0.000000156 -0.000000057 -0.000000139 2 9 -0.000000541 0.000000239 0.000000251 3 9 -0.000000235 0.000000187 0.000000119 4 8 -0.000000131 0.000000144 -0.000000145 5 1 -0.000000145 0.000000085 -0.000000061 6 7 -0.000000473 0.000000411 -0.000000427 7 7 -0.000000459 0.000000307 -0.000000242 8 7 -0.000000331 0.000000307 -0.000000278 9 7 0.000000182 -0.000000085 0.000000025 10 7 0.000000861 -0.000000581 0.000000311 11 6 -0.000000540 0.000000394 -0.000000317 12 6 -0.000000351 0.000000320 -0.000000354 13 6 -0.000000226 0.000000179 -0.000000237 14 6 -0.000000163 0.000000154 -0.000000120 15 6 -0.000000314 0.000000080 0.000000037 16 6 -0.000000354 0.000000204 0.000000103 17 6 -0.000000455 0.000000293 0.000000225 18 6 -0.000000511 0.000000217 0.000000317 19 6 -0.000000534 0.000000106 0.000000154 20 6 -0.000000404 0.000000131 0.000000085 21 6 -0.000000042 0.000000030 -0.000000054 22 6 0.000000077 -0.000000039 -0.000000014 23 6 0.000000310 -0.000000170 -0.000000065 24 6 0.000000309 -0.000000188 0.000000019 25 6 0.000000423 -0.000000264 0.000000081 26 6 0.000000559 -0.000000333 0.000000044 27 6 0.000000668 -0.000000417 0.000000106 28 6 0.000000649 -0.000000432 0.000000210 29 6 0.000000522 -0.000000353 0.000000234 30 6 0.000000414 -0.000000281 0.000000157 31 6 0.000000764 -0.000000510 0.000000267 32 1 -0.000000652 0.000000461 -0.000000309 33 1 -0.000000265 0.000000261 -0.000000401 34 1 -0.000000338 0.000000190 0.000000031 35 1 -0.000000582 0.000000203 0.000000411 36 1 -0.000000074 0.000000040 0.000000046 37 1 0.000000399 -0.000000198 -0.000000107 38 1 0.000000577 -0.000000324 -0.000000031 39 1 0.000000772 -0.000000464 0.000000080 40 1 0.000000504 -0.000000368 0.000000304 41 1 0.000000309 -0.000000225 0.000000189 42 1 -0.000000224 0.000000185 -0.000000190 43 1 -0.000000112 0.000000162 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000016 Search for a local minimum. Step number 87 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 87 DE= -3.05D-11 DEPred=-8.89D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00371 0.00471 0.00523 0.00897 Eigenvalues --- 0.01225 0.01475 0.01485 0.01623 0.01737 Eigenvalues --- 0.01759 0.01799 0.01953 0.01992 0.02013 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02160 0.02169 0.02230 Eigenvalues --- 0.02254 0.02302 0.02324 0.02421 0.02445 Eigenvalues --- 0.02516 0.03733 0.04603 0.04836 0.05512 Eigenvalues --- 0.05675 0.06317 0.06522 0.07177 0.07704 Eigenvalues --- 0.07897 0.08003 0.09505 0.12684 0.13204 Eigenvalues --- 0.15391 0.15495 0.15743 0.15928 0.15990 Eigenvalues --- 0.15997 0.16004 0.16007 0.16026 0.16117 Eigenvalues --- 0.16281 0.17198 0.19209 0.19752 0.22039 Eigenvalues --- 0.22768 0.22891 0.23054 0.23432 0.23786 Eigenvalues --- 0.23961 0.24295 0.24504 0.24588 0.24902 Eigenvalues --- 0.25071 0.25121 0.25345 0.25746 0.25818 Eigenvalues --- 0.26305 0.27831 0.31306 0.32807 0.33716 Eigenvalues --- 0.34395 0.34692 0.35028 0.35137 0.35308 Eigenvalues --- 0.35382 0.35406 0.35471 0.35574 0.35685 Eigenvalues --- 0.35958 0.35979 0.36403 0.36858 0.38750 Eigenvalues --- 0.39249 0.39704 0.40466 0.41420 0.41917 Eigenvalues --- 0.42610 0.43073 0.44173 0.44411 0.44940 Eigenvalues --- 0.45156 0.45863 0.46057 0.46126 0.48173 Eigenvalues --- 0.48789 0.49765 0.50677 0.50815 0.51181 Eigenvalues --- 0.52281 0.53189 0.53648 0.54848 0.55118 Eigenvalues --- 0.58787 0.64815 1.25578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.84812637D-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: 0.68126 0.31874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000776 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 3.38794 0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 -0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 -0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R42 2.65578 0.00000 -0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 -0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R46 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90174 A3 1.78872 -0.00000 -0.00000 0.00000 -0.00000 1.78872 A4 1.78426 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0.00000 0.06634 D59 -3.13592 0.00000 -0.00000 0.00000 -0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 -0.00000 -0.00000 -0.05541 D61 0.06776 -0.00000 -0.00000 0.00000 0.00000 0.06776 D62 -3.13492 -0.00000 -0.00000 0.00000 -0.00000 -3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 -0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 -0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 -0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 0.00000 -0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 -0.00000 0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 -0.00000 0.00000 0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 -0.00000 0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 -0.00000 0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 -0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 -0.00000 0.00000 -0.00000 0.00509 D79 -3.08455 -0.00000 -0.00001 -0.00000 -0.00001 -3.08456 D80 0.05683 -0.00000 -0.00001 -0.00000 -0.00001 0.05681 D81 0.06744 -0.00000 -0.00001 -0.00000 -0.00001 0.06743 D82 -3.07437 -0.00000 -0.00001 -0.00000 -0.00001 -3.07438 D83 -3.13927 0.00000 -0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 -0.00000 0.00000 -0.00000 0.00757 D85 0.00254 0.00000 -0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 -0.00000 0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 -0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.525802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730577 2 9 0 -0.344254 7.440142 1.384537 3 9 0 2.915343 10.184019 4.809389 4 8 0 2.686191 5.923224 5.016101 5 1 0 1.735416 5.738934 4.989468 6 7 0 5.236110 6.059190 1.637510 7 7 0 4.965881 8.136669 2.516510 8 7 0 4.761267 7.181203 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174045 15.990752 11 6 0 5.245779 7.410741 1.445525 12 6 0 4.924335 5.954582 2.918370 13 6 0 4.394761 7.545824 4.820636 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114299 4.089123 16 6 0 1.182032 7.417217 3.178972 17 6 0 0.432385 8.130327 2.249847 18 6 0 0.407823 9.530777 2.237804 19 6 0 1.238031 10.189706 3.119849 20 6 0 2.024329 9.510125 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077536 6.425053 12.172552 27 6 0 0.734496 6.900027 13.431545 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762355 9.173461 12.570025 30 6 0 1.104916 8.688514 11.315144 31 6 0 0.219765 8.774274 14.936543 32 1 0 5.470906 7.871237 0.493520 33 1 0 4.804875 5.041994 3.483009 34 1 0 1.166306 6.335707 3.134650 35 1 0 -0.299570 10.040769 1.586733 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592161 4.604221 9.982737 38 1 0 1.201799 5.356300 12.037495 39 1 0 0.591679 6.210777 14.256181 40 1 0 0.638895 10.238806 12.729923 41 1 0 1.251247 9.371929 10.487422 42 1 0 4.648193 8.594794 4.955046 43 1 0 4.966111 6.936355 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754258 5.697454 4.235026 4.857267 7 N 6.547936 5.473942 3.695083 4.042806 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777766 4.227816 4.255529 10 N 9.385756 14.711367 11.616468 11.772659 11.665333 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576997 5.684853 5.049765 3.067693 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107445 6.396317 6.323454 26 C 4.706612 10.928547 8.468975 7.352169 7.245707 27 C 6.088152 12.107263 9.480626 8.693845 8.580130 28 C 6.798244 12.317178 9.330746 9.185171 9.089407 29 C 6.343471 11.372955 8.116899 8.445528 8.379001 30 C 5.031726 10.113134 6.916577 7.058697 7.007976 31 C 8.225624 13.629193 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523277 5.657131 6.222070 33 H 5.002720 6.055430 5.636491 2.759667 3.489517 34 H 4.813265 2.562121 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258574 7.723243 5.253965 5.122580 38 H 4.416057 10.964405 8.859380 7.198943 7.078547 39 H 6.773701 12.964047 10.508470 9.478857 9.348943 40 H 7.177346 11.726759 8.241364 9.072966 9.020302 41 H 4.984250 9.441395 5.972334 6.624800 6.607615 42 H 4.950600 6.245501 2.355762 3.315187 4.079387 43 H 3.904147 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615691 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266909 4.541337 4.596012 6.678350 13.789563 18 C 5.977008 4.774632 5.097620 6.925937 13.765794 19 C 5.936592 4.298354 4.646000 6.192455 12.976787 20 C 5.276628 3.572545 3.634058 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911350 8.073191 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332021 10.549313 9.482369 3.731145 4.842262 27 C 12.651908 11.771656 10.750408 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216097 10.946128 10.139621 4.228817 3.520029 30 C 10.846046 9.624321 8.787638 2.840785 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675831 6.109614 7.846290 14.431932 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689552 3.348689 7.728852 38 H 11.177182 10.608860 9.457310 4.089598 5.640516 39 H 13.447102 12.675274 11.606790 5.838269 3.496379 40 H 12.713976 11.289623 10.589186 4.865103 3.502314 41 H 10.255452 8.880305 8.148338 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209602 5.656115 4.771184 5.907397 24 C 9.076757 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550538 10.032900 8.143143 7.334171 8.308102 27 C 12.817066 11.356736 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638317 8.875975 9.655148 29 C 12.122820 10.992619 8.711865 7.961546 8.634236 30 C 10.779092 9.621235 7.369359 6.586028 7.302408 31 C 14.461245 13.210606 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522340 9.867808 8.189753 7.385172 8.449939 39 H 13.682597 12.140160 10.260374 9.483565 10.437553 40 H 12.512353 11.531961 9.160540 8.449953 8.999855 41 H 10.077621 9.080769 6.732666 5.969643 6.562230 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481148 7.461416 26 C 9.048745 10.088818 10.430400 9.805600 8.779357 27 C 10.275359 11.253234 11.503364 10.835432 9.863218 28 C 10.512873 11.390698 11.470434 10.711317 9.816813 29 C 9.563074 10.378009 10.344474 9.516556 8.661262 30 C 8.235256 9.107332 9.142945 8.332716 7.410635 31 C 11.874680 12.704808 12.722643 11.944646 11.101133 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373762 8.577651 9.255139 8.855636 7.743025 38 H 9.095119 10.202219 10.681319 10.143349 9.077812 39 H 11.158340 12.159856 12.469866 11.843459 10.861275 40 H 9.973817 10.692068 10.518519 9.628857 8.861471 41 H 7.565654 8.370768 8.294142 7.412831 6.527031 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696738 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936095 7.128259 43 H 2.765434 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811927 14.033680 13.027210 11.697751 33 H 9.555840 10.908421 11.468520 10.769626 9.398359 34 H 9.038779 10.321383 10.698952 9.861152 8.512341 35 H 11.270731 12.297687 12.211101 11.068541 9.921853 36 H 6.274915 7.346566 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339650 9.488956 9.597130 8.568692 7.281102 43 H 7.718104 8.967578 9.323445 8.503242 7.176477 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419805 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263584 7.076418 10.179764 38 H 4.588183 12.562385 9.287636 8.956625 11.550618 39 H 2.678195 14.696081 11.626621 11.137066 13.265673 40 H 2.681361 13.367246 11.395950 10.372155 11.184392 41 H 4.606064 10.951515 8.968747 7.955445 9.059506 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516252 10.423529 8.900897 43 H 3.316838 6.057360 7.686092 9.792413 9.029860 41 42 43 41 H 0.000000 42 H 6.538376 0.000000 43 H 6.659987 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698001233 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000010 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3428 2720. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3372 2698. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.14D-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 0.000000151 -0.000000033 -0.000000130 2 9 -0.000000557 0.000000225 0.000000231 3 9 -0.000000330 0.000000109 0.000000039 4 8 -0.000000148 0.000000112 -0.000000148 5 1 -0.000000123 0.000000102 -0.000000062 6 7 -0.000000482 0.000000377 -0.000000374 7 7 -0.000000457 0.000000350 -0.000000247 8 7 -0.000000329 0.000000256 -0.000000296 9 7 0.000000184 -0.000000132 0.000000027 10 7 0.000000857 -0.000000579 0.000000319 11 6 -0.000000542 0.000000412 -0.000000318 12 6 -0.000000351 0.000000306 -0.000000369 13 6 -0.000000195 0.000000196 -0.000000217 14 6 -0.000000181 0.000000100 -0.000000054 15 6 -0.000000287 0.000000209 0.000000053 16 6 -0.000000372 0.000000161 0.000000084 17 6 -0.000000503 0.000000146 0.000000191 18 6 -0.000000543 0.000000206 0.000000258 19 6 -0.000000401 0.000000245 0.000000308 20 6 -0.000000311 0.000000172 0.000000145 21 6 -0.000000062 0.000000040 0.000000008 22 6 0.000000091 -0.000000030 -0.000000046 23 6 0.000000315 -0.000000149 -0.000000086 24 6 0.000000310 -0.000000160 0.000000006 25 6 0.000000428 -0.000000259 0.000000071 26 6 0.000000562 -0.000000331 0.000000055 27 6 0.000000672 -0.000000383 0.000000111 28 6 0.000000651 -0.000000422 0.000000196 29 6 0.000000512 -0.000000383 0.000000247 30 6 0.000000400 -0.000000272 0.000000183 31 6 0.000000779 -0.000000531 0.000000215 32 1 -0.000000649 0.000000467 -0.000000320 33 1 -0.000000263 0.000000286 -0.000000415 34 1 -0.000000339 0.000000177 0.000000028 35 1 -0.000000629 0.000000239 0.000000364 36 1 -0.000000070 0.000000013 0.000000033 37 1 0.000000399 -0.000000192 -0.000000109 38 1 0.000000587 -0.000000319 -0.000000030 39 1 0.000000784 -0.000000461 0.000000073 40 1 0.000000498 -0.000000387 0.000000296 41 1 0.000000298 -0.000000234 0.000000192 42 1 -0.000000230 0.000000184 -0.000000194 43 1 -0.000000123 0.000000169 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000013 Search for a local minimum. Step number 88 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 88 DE= 2.86D-11 DEPred=-1.53D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00375 0.00472 0.00522 0.00893 Eigenvalues --- 0.01221 0.01475 0.01486 0.01624 0.01737 Eigenvalues --- 0.01759 0.01801 0.01953 0.01981 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02160 0.02169 0.02235 Eigenvalues --- 0.02260 0.02304 0.02328 0.02421 0.02445 Eigenvalues --- 0.02515 0.03735 0.04601 0.04837 0.05512 Eigenvalues --- 0.05672 0.06293 0.06525 0.07159 0.07695 Eigenvalues --- 0.07896 0.08003 0.09500 0.12685 0.13204 Eigenvalues --- 0.15363 0.15505 0.15741 0.15923 0.15989 Eigenvalues --- 0.15997 0.16004 0.16007 0.16025 0.16119 Eigenvalues --- 0.16281 0.17203 0.19209 0.19781 0.22035 Eigenvalues --- 0.22765 0.22864 0.23051 0.23437 0.23789 Eigenvalues --- 0.23961 0.24296 0.24507 0.24581 0.24903 Eigenvalues --- 0.25071 0.25123 0.25344 0.25748 0.25817 Eigenvalues --- 0.26284 0.27826 0.31305 0.32780 0.33711 Eigenvalues --- 0.34397 0.34677 0.35025 0.35138 0.35306 Eigenvalues --- 0.35382 0.35406 0.35470 0.35574 0.35687 Eigenvalues --- 0.35958 0.35980 0.36403 0.36860 0.38742 Eigenvalues --- 0.39220 0.39697 0.40486 0.41418 0.41918 Eigenvalues --- 0.42625 0.43137 0.44155 0.44397 0.44939 Eigenvalues --- 0.45161 0.45858 0.46059 0.46137 0.48170 Eigenvalues --- 0.48792 0.49707 0.50658 0.50786 0.51182 Eigenvalues --- 0.52283 0.53172 0.53624 0.54848 0.55098 Eigenvalues --- 0.58761 0.64793 1.25577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.58107831D-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= 6.46290795D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 0.00000 0.00000 -0.00000 -0.00000 1.26328 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-3.13491 D63 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08456 0.00000 0.00000 0.00003 0.00003 -3.08453 D80 0.05681 0.00000 0.00000 0.00003 0.00003 0.05685 D81 0.06743 0.00000 0.00000 0.00003 0.00003 0.06746 D82 -3.07438 0.00000 0.00000 0.00003 0.00003 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.595380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324019 7.730575 2 9 0 -0.344252 7.440159 1.384534 3 9 0 2.915354 10.184018 4.809390 4 8 0 2.686183 5.923225 5.016099 5 1 0 1.735407 5.738938 4.989466 6 7 0 5.236106 6.059180 1.637513 7 7 0 4.965885 8.136660 2.516512 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410731 1.445528 12 6 0 4.924329 5.954573 2.918372 13 6 0 4.394759 7.545817 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417226 3.178970 17 6 0 0.432389 8.130339 2.249844 18 6 0 0.407834 9.530790 2.237802 19 6 0 1.238044 10.189714 3.119849 20 6 0 2.024338 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183979 7.111989 7.598934 23 6 0 1.745900 5.482403 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077572 6.425056 12.172560 27 6 0 0.734532 6.900028 13.431553 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762319 9.173458 12.570017 30 6 0 1.104880 8.688511 11.315137 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470911 7.871226 0.493523 33 1 0 4.804866 5.041985 3.483010 34 1 0 1.166300 6.335716 3.134648 35 1 0 -0.299556 10.040785 1.586730 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592150 4.604222 9.982735 38 1 0 1.201867 5.356305 12.037509 39 1 0 0.591745 6.210781 14.256196 40 1 0 0.638831 10.238800 12.729910 41 1 0 1.251184 9.371924 10.487408 42 1 0 4.648196 8.594787 4.955048 43 1 0 4.966106 6.936345 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722347 8 N 5.319718 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576995 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649359 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928565 8.468973 7.352169 7.245712 27 C 6.088151 12.107279 9.480626 8.693845 8.580135 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372945 8.116903 8.445528 8.378996 30 C 5.031726 10.113123 6.916581 7.058696 7.007971 31 C 8.225624 13.629196 10.574159 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453579 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964434 8.859376 7.198943 7.078558 39 H 6.773700 12.964072 10.508468 9.478857 9.348951 40 H 7.177345 11.726739 8.241370 9.072966 9.020294 41 H 4.984250 9.441370 5.972340 6.624800 6.607604 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598614 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789566 18 C 5.977009 4.774631 5.097620 6.925940 13.765798 19 C 5.936592 4.298353 4.646000 6.192457 12.976792 20 C 5.276628 3.572545 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869693 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332012 10.549304 9.482360 3.731145 4.842262 27 C 12.651901 11.771649 10.750400 4.874951 3.516312 28 C 13.065179 11.958828 11.054003 5.079760 2.596639 29 C 12.216102 10.946135 10.139627 4.228818 3.520029 30 C 10.846051 9.624328 8.787645 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708040 5.831786 13.223413 35 H 6.819040 5.675830 6.109614 7.846293 14.431938 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728850 38 H 11.177166 10.608844 9.457293 4.089596 5.640516 39 H 13.447090 12.675262 11.606777 5.838269 3.496379 40 H 12.713986 11.289636 10.589198 4.865104 3.502314 41 H 10.255463 8.880319 8.148352 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209599 5.656112 4.771183 5.907399 24 C 9.076756 7.634823 5.698004 4.821300 5.816437 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550530 10.032890 8.143132 7.334170 8.308107 27 C 12.817059 11.356727 9.378815 8.593872 9.504051 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122826 10.992624 8.711872 7.961547 8.634234 30 C 10.779099 9.621240 7.369367 6.586030 7.302406 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522325 9.867791 8.189735 7.385169 8.449948 39 H 13.682586 12.140147 10.260360 9.483563 10.437561 40 H 12.512364 11.531971 9.160553 8.449956 8.999850 41 H 10.077633 9.080781 6.732683 5.969646 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048755 10.088833 10.430415 9.805610 8.779362 27 C 10.275369 11.253247 11.503378 10.835442 9.863224 28 C 10.512875 11.390701 11.470438 10.711321 9.816816 29 C 9.563068 10.378002 10.344468 9.516553 8.661261 30 C 8.235249 9.107323 9.142938 8.332712 7.410634 31 C 11.874682 12.704811 12.722647 11.944650 11.101136 32 H 5.080574 5.342145 5.606373 5.494555 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095136 10.202242 10.681342 10.143363 9.077819 39 H 11.158354 12.159876 12.469886 11.843473 10.861282 40 H 9.973805 10.692053 10.518505 9.628849 8.861469 41 H 7.565639 8.370748 8.294123 7.412819 6.527026 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650922 7.248798 8.696735 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056277 7.133890 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133695 5.936093 7.128257 43 H 2.765434 3.474372 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811920 14.033680 13.027216 11.697757 33 H 9.555830 10.908412 11.468518 10.769630 9.398364 34 H 9.038790 10.321392 10.698953 9.861145 8.512333 35 H 11.270749 12.297704 12.211107 11.068534 9.921844 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339639 9.488947 9.597130 8.568702 7.281113 43 H 7.718088 8.967564 9.323442 8.503251 7.176487 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278542 3.877403 0.000000 35 H 13.419810 6.261020 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619138 10.759333 7.263580 7.076420 10.179768 38 H 4.588183 12.562372 9.287618 8.956643 11.550646 39 H 2.678195 14.696071 11.626607 11.137080 13.265697 40 H 2.681361 13.367258 11.395959 10.372143 11.184375 41 H 4.606064 10.951527 8.968758 7.955429 9.059484 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516231 10.423513 8.900914 43 H 3.316838 6.057357 7.686064 9.792392 9.029877 41 42 43 41 H 0.000000 42 H 6.538398 0.000000 43 H 6.660010 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697617408 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000028 0.000016 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2630 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2761 1676. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000145 -0.000000047 -0.000000104 2 9 -0.000000547 0.000000232 0.000000240 3 9 -0.000000286 0.000000145 0.000000076 4 8 -0.000000117 0.000000124 -0.000000137 5 1 -0.000000158 0.000000089 -0.000000065 6 7 -0.000000464 0.000000400 -0.000000423 7 7 -0.000000450 0.000000320 -0.000000257 8 7 -0.000000324 0.000000279 -0.000000281 9 7 0.000000177 -0.000000102 0.000000036 10 7 0.000000867 -0.000000582 0.000000307 11 6 -0.000000553 0.000000407 -0.000000317 12 6 -0.000000358 0.000000330 -0.000000360 13 6 -0.000000233 0.000000173 -0.000000219 14 6 -0.000000185 0.000000185 -0.000000123 15 6 -0.000000289 0.000000068 0.000000063 16 6 -0.000000349 0.000000208 0.000000097 17 6 -0.000000469 0.000000267 0.000000215 18 6 -0.000000514 0.000000201 0.000000307 19 6 -0.000000518 0.000000161 0.000000183 20 6 -0.000000340 0.000000166 0.000000130 21 6 -0.000000039 0.000000022 -0.000000066 22 6 0.000000077 -0.000000051 -0.000000001 23 6 0.000000319 -0.000000149 -0.000000102 24 6 0.000000303 -0.000000191 0.000000044 25 6 0.000000428 -0.000000258 0.000000066 26 6 0.000000566 -0.000000333 0.000000017 27 6 0.000000669 -0.000000422 0.000000106 28 6 0.000000658 -0.000000441 0.000000194 29 6 0.000000523 -0.000000342 0.000000228 30 6 0.000000421 -0.000000307 0.000000145 31 6 0.000000744 -0.000000496 0.000000307 32 1 -0.000000650 0.000000460 -0.000000315 33 1 -0.000000266 0.000000265 -0.000000396 34 1 -0.000000346 0.000000178 0.000000029 35 1 -0.000000597 0.000000212 0.000000398 36 1 -0.000000077 0.000000045 0.000000046 37 1 0.000000404 -0.000000193 -0.000000115 38 1 0.000000572 -0.000000320 -0.000000030 39 1 0.000000772 -0.000000467 0.000000086 40 1 0.000000503 -0.000000364 0.000000307 41 1 0.000000309 -0.000000224 0.000000189 42 1 -0.000000221 0.000000193 -0.000000193 43 1 -0.000000106 0.000000160 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000867 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a local minimum. Step number 89 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 89 DE= 1.00D-11 DEPred=-1.60D-12 R=-6.27D+00 Trust test=-6.27D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00373 0.00469 0.00522 0.00896 Eigenvalues --- 0.01224 0.01475 0.01485 0.01624 0.01738 Eigenvalues --- 0.01759 0.01799 0.01953 0.01989 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02160 0.02169 0.02231 Eigenvalues --- 0.02256 0.02304 0.02324 0.02421 0.02445 Eigenvalues --- 0.02516 0.03734 0.04603 0.04836 0.05513 Eigenvalues --- 0.05674 0.06308 0.06527 0.07172 0.07700 Eigenvalues --- 0.07895 0.08003 0.09503 0.12682 0.13208 Eigenvalues --- 0.15379 0.15491 0.15741 0.15925 0.15989 Eigenvalues --- 0.15997 0.16004 0.16007 0.16026 0.16118 Eigenvalues --- 0.16280 0.17196 0.19202 0.19772 0.22038 Eigenvalues --- 0.22769 0.22883 0.23052 0.23432 0.23788 Eigenvalues --- 0.23959 0.24296 0.24505 0.24583 0.24902 Eigenvalues --- 0.25071 0.25123 0.25348 0.25747 0.25817 Eigenvalues --- 0.26301 0.27825 0.31301 0.32792 0.33713 Eigenvalues --- 0.34396 0.34687 0.35027 0.35137 0.35307 Eigenvalues --- 0.35383 0.35406 0.35471 0.35574 0.35683 Eigenvalues --- 0.35958 0.35979 0.36402 0.36860 0.38747 Eigenvalues --- 0.39235 0.39699 0.40474 0.41418 0.41918 Eigenvalues --- 0.42618 0.43102 0.44169 0.44394 0.44940 Eigenvalues --- 0.45155 0.45863 0.46059 0.46130 0.48172 Eigenvalues --- 0.48793 0.49745 0.50674 0.50800 0.51169 Eigenvalues --- 0.52280 0.53179 0.53661 0.54844 0.55123 Eigenvalues --- 0.58778 0.64804 1.25579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.72486289D-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= 6.42442934D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003473 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 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0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00005 -0.00005 -3.08459 D80 0.05685 -0.00000 0.00000 -0.00005 -0.00005 0.05679 D81 0.06746 -0.00000 0.00000 -0.00006 -0.00006 0.06740 D82 -3.07435 -0.00000 0.00000 -0.00006 -0.00006 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.419316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176985 5.324019 7.730579 2 9 0 -0.344252 7.440130 1.384535 3 9 0 2.915334 10.184019 4.809388 4 8 0 2.686195 5.923224 5.016103 5 1 0 1.735420 5.738931 4.989469 6 7 0 5.236112 6.059199 1.637510 7 7 0 4.965881 8.136676 2.516511 8 7 0 4.761267 7.181209 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067841 9.174047 15.990752 11 6 0 5.245780 7.410750 1.445526 12 6 0 4.924336 5.954589 2.918369 13 6 0 4.394760 7.545828 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988125 8.114295 4.089122 16 6 0 1.182033 7.417210 3.178972 17 6 0 0.432384 8.130317 2.249845 18 6 0 0.407817 9.530767 2.237802 19 6 0 1.238023 10.189700 3.119847 20 6 0 2.024323 9.510122 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598936 23 6 0 1.745911 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077511 6.425052 12.172547 27 6 0 0.734472 6.900026 13.431539 28 6 0 0.573811 8.280423 13.638678 29 6 0 0.762381 9.173464 12.570031 30 6 0 1.104941 8.688516 11.315150 31 6 0 0.219768 8.774276 14.936544 32 1 0 5.470907 7.871246 0.493521 33 1 0 4.804878 5.042000 3.483007 34 1 0 1.166310 6.335701 3.134650 35 1 0 -0.299577 10.040756 1.586730 36 1 0 2.528194 8.913195 6.597672 37 1 0 1.592170 4.604220 9.982739 38 1 0 1.201753 5.356297 12.037485 39 1 0 0.591636 6.210775 14.256171 40 1 0 0.638940 10.238810 12.729933 41 1 0 1.251291 9.371932 10.487432 42 1 0 4.648189 8.594800 4.955047 43 1 0 4.966112 6.936361 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857422 5.754253 5.697452 4.235027 4.857267 7 N 6.547937 5.473943 3.695082 4.042808 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777765 4.227816 4.255530 10 N 9.385757 14.711371 11.616466 11.772659 11.665334 11 C 7.298893 5.590441 4.943436 4.638235 5.260906 12 C 5.576999 5.684848 5.049764 3.067694 3.808562 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529972 17 C 6.399796 1.352140 4.115092 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933669 4.883936 25 C 4.012792 9.845777 7.107444 6.396317 6.323455 26 C 4.706612 10.928540 8.468975 7.352169 7.245704 27 C 6.088152 12.107257 9.480626 8.693845 8.580128 28 C 6.798245 12.317181 9.330744 9.185171 9.089409 29 C 6.343471 11.372967 8.116896 8.445528 8.379006 30 C 5.031726 10.113147 6.916574 7.058697 7.007982 31 C 8.225625 13.629196 10.574155 10.612583 10.509749 32 H 8.349449 5.898800 5.523276 5.657133 6.222071 33 H 5.002722 6.055423 5.636490 2.759666 3.489514 34 H 4.813266 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435640 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964389 8.859382 7.198943 7.078541 39 H 6.773701 12.964035 10.508471 9.478857 9.348939 40 H 7.177346 11.726778 8.241360 9.072966 9.020309 41 H 4.984250 9.441417 5.972329 6.624801 6.607623 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615690 14.421153 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446277 1.448308 4.683714 12.138261 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558864 3.367586 2.991167 4.689112 12.124309 16 C 4.544871 3.908195 3.598612 5.629370 12.991936 17 C 5.266905 4.541337 4.596011 6.678352 13.789566 18 C 5.977003 4.774632 5.097618 6.925938 13.765796 19 C 5.936588 4.298354 4.645998 6.192456 12.976788 20 C 5.276625 3.572545 3.634057 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332026 10.549317 9.482375 3.731146 4.842262 27 C 12.651913 11.771659 10.750413 4.874951 3.516312 28 C 13.065181 11.958827 11.054003 5.079759 2.596639 29 C 12.216093 10.946122 10.139615 4.228816 3.520029 30 C 10.846041 9.624314 8.787633 2.840784 4.844834 31 C 14.470648 13.311248 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345246 4.249981 3.708039 5.831787 13.223416 35 H 6.819034 5.675831 6.109613 7.846291 14.431935 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221612 8.922148 7.689552 3.348689 7.728854 38 H 11.177191 10.608869 9.457320 4.089599 5.640515 39 H 13.447109 12.675280 11.606797 5.838270 3.496379 40 H 12.713969 11.289613 10.589177 4.865102 3.502314 41 H 10.255444 8.880294 8.148327 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253927 3.828358 2.578790 1.575947 0.000000 16 C 4.418021 4.026414 3.610155 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392151 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545881 3.576967 2.583063 3.655375 23 C 8.877000 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550543 10.032906 8.143148 7.334172 8.308099 27 C 12.817069 11.356741 9.378828 8.593873 9.504044 28 C 13.086504 11.800915 9.638316 8.875975 9.655149 29 C 12.122814 10.992615 8.711858 7.961545 8.634239 30 C 10.779087 9.621230 7.369352 6.586027 7.302412 31 C 14.461244 13.210606 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211944 34 H 4.544331 3.783488 3.837949 2.805651 2.179403 35 H 6.139043 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926673 6.569237 5.719339 6.871108 38 H 11.522349 9.867819 8.189764 7.385174 8.449935 39 H 13.682603 12.140168 10.260381 9.483566 10.437550 40 H 12.512344 11.531954 9.160530 8.449952 8.999860 41 H 10.077611 9.080760 6.732654 5.969641 6.562236 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612309 7.705744 8.076697 7.444526 6.350603 25 C 7.919043 8.924040 9.173559 8.481148 7.461416 26 C 9.048740 10.088812 10.430394 9.805596 8.779355 27 C 10.275356 11.253229 11.503359 10.835428 9.863216 28 C 10.512875 11.390700 11.470436 10.711317 9.816813 29 C 9.563081 10.378019 10.344483 9.516561 8.661264 30 C 8.235264 9.107342 9.142955 8.332722 7.410638 31 C 11.874683 12.704811 12.722644 11.944647 11.101133 32 H 5.080574 5.342144 5.606372 5.494554 5.187973 33 H 4.342703 5.493368 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255139 8.855636 7.743024 38 H 9.095109 10.202206 10.681307 10.143341 9.077808 39 H 11.158333 12.159846 12.469857 11.843452 10.861272 40 H 9.973828 10.692083 10.518534 9.628866 8.861475 41 H 7.565668 8.370786 8.294159 7.412842 6.527037 42 H 4.068832 5.030593 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122522 4.178519 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300453 6.650927 7.248802 8.696740 34 H 3.901322 4.644150 6.322354 6.649232 8.022106 35 H 6.056277 7.133889 9.250810 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487497 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906556 6.133697 5.936094 7.128257 43 H 2.765434 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561570 13.811930 14.033679 13.027205 11.697745 33 H 9.555846 10.908427 11.468521 10.769623 9.398355 34 H 9.038775 10.321380 10.698954 9.861160 8.512350 35 H 11.270724 12.297681 12.211104 11.068552 9.921864 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230910 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339656 9.488961 9.597127 8.568684 7.281093 43 H 7.718113 8.967585 9.323444 8.503234 7.176468 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088313 5.278542 3.877394 0.000000 35 H 13.419807 6.261019 7.391812 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619142 10.759336 7.263585 7.076419 10.179764 38 H 4.588183 12.562394 9.287647 8.956616 11.550603 39 H 2.678195 14.696087 11.626629 11.137060 13.265661 40 H 2.681361 13.367238 11.395943 10.372167 11.184410 41 H 4.606064 10.951506 8.968738 7.955459 9.059527 42 H 10.921237 4.594084 3.848875 4.532202 6.157657 43 H 10.699451 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119606 4.806453 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516264 10.423537 8.900883 43 H 3.316839 6.057360 7.686108 9.792424 9.029846 41 42 43 41 H 0.000000 42 H 6.538360 0.000000 43 H 6.659970 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698417507 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000048 -0.000028 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1798 1297. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 1385. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.75D-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 0.000000174 -0.000000057 -0.000000173 2 9 -0.000000539 0.000000247 0.000000258 3 9 -0.000000288 0.000000139 0.000000074 4 8 -0.000000213 0.000000124 -0.000000159 5 1 -0.000000045 0.000000114 -0.000000054 6 7 -0.000000522 0.000000384 -0.000000318 7 7 -0.000000457 0.000000361 -0.000000248 8 7 -0.000000363 0.000000265 -0.000000255 9 7 0.000000177 -0.000000141 0.000000056 10 7 0.000000846 -0.000000575 0.000000332 11 6 -0.000000518 0.000000398 -0.000000344 12 6 -0.000000308 0.000000261 -0.000000410 13 6 -0.000000178 0.000000198 -0.000000255 14 6 -0.000000088 -0.000000020 -0.000000009 15 6 -0.000000335 0.000000353 0.000000027 16 6 -0.000000416 0.000000138 0.000000067 17 6 -0.000000520 0.000000070 0.000000155 18 6 -0.000000552 0.000000228 0.000000250 19 6 -0.000000343 0.000000235 0.000000347 20 6 -0.000000391 0.000000135 0.000000092 21 6 -0.000000081 0.000000066 0.000000029 22 6 0.000000077 -0.000000023 -0.000000064 23 6 0.000000292 -0.000000128 -0.000000011 24 6 0.000000311 -0.000000172 -0.000000061 25 6 0.000000433 -0.000000284 0.000000091 26 6 0.000000561 -0.000000327 0.000000057 27 6 0.000000692 -0.000000437 0.000000104 28 6 0.000000643 -0.000000401 0.000000212 29 6 0.000000506 -0.000000372 0.000000200 30 6 0.000000394 -0.000000255 0.000000196 31 6 0.000000789 -0.000000532 0.000000218 32 1 -0.000000654 0.000000475 -0.000000311 33 1 -0.000000259 0.000000298 -0.000000422 34 1 -0.000000327 0.000000192 0.000000033 35 1 -0.000000632 0.000000237 0.000000365 36 1 -0.000000055 0.000000013 0.000000017 37 1 0.000000401 -0.000000175 -0.000000116 38 1 0.000000595 -0.000000301 -0.000000024 39 1 0.000000786 -0.000000451 0.000000073 40 1 0.000000493 -0.000000393 0.000000298 41 1 0.000000290 -0.000000243 0.000000198 42 1 -0.000000227 0.000000178 -0.000000192 43 1 -0.000000150 0.000000178 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000846 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000025 Search for a local minimum. Step number 90 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 90 DE= -1.82D-11 DEPred=-4.42D-12 R= 4.12D+00 Trust test= 4.12D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00367 0.00472 0.00522 0.00893 Eigenvalues --- 0.01220 0.01475 0.01487 0.01623 0.01737 Eigenvalues --- 0.01759 0.01802 0.01953 0.01982 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02169 0.02237 Eigenvalues --- 0.02263 0.02305 0.02330 0.02421 0.02444 Eigenvalues --- 0.02516 0.03737 0.04601 0.04838 0.05512 Eigenvalues --- 0.05672 0.06296 0.06522 0.07157 0.07692 Eigenvalues --- 0.07892 0.08003 0.09501 0.12683 0.13192 Eigenvalues --- 0.15366 0.15500 0.15742 0.15922 0.15989 Eigenvalues --- 0.15996 0.16004 0.16007 0.16025 0.16119 Eigenvalues --- 0.16281 0.17207 0.19201 0.19785 0.22036 Eigenvalues --- 0.22764 0.22870 0.23050 0.23437 0.23790 Eigenvalues --- 0.23960 0.24297 0.24508 0.24578 0.24903 Eigenvalues --- 0.25070 0.25123 0.25347 0.25754 0.25820 Eigenvalues --- 0.26288 0.27823 0.31312 0.32777 0.33707 Eigenvalues --- 0.34399 0.34679 0.35023 0.35136 0.35306 Eigenvalues --- 0.35382 0.35406 0.35469 0.35574 0.35684 Eigenvalues --- 0.35958 0.35980 0.36406 0.36859 0.38741 Eigenvalues --- 0.39213 0.39694 0.40475 0.41416 0.41918 Eigenvalues --- 0.42606 0.43150 0.44157 0.44395 0.44939 Eigenvalues --- 0.45156 0.45860 0.46061 0.46141 0.48168 Eigenvalues --- 0.48789 0.49709 0.50665 0.50787 0.51178 Eigenvalues --- 0.52282 0.53159 0.53656 0.54844 0.55109 Eigenvalues --- 0.58765 0.64798 1.25576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.50416061D-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= 6.83124351D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005428 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61984 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00009 0.00009 0.06749 D82 -3.07441 0.00000 0.00000 0.00009 0.00009 -3.07432 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00001 -0.00001 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.160503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176962 5.324020 7.730573 2 9 0 -0.344249 7.440175 1.384528 3 9 0 2.915363 10.184018 4.809392 4 8 0 2.686174 5.923225 5.016098 5 1 0 1.735397 5.738943 4.989464 6 7 0 5.236103 6.059172 1.637515 7 7 0 4.965889 8.136652 2.516515 8 7 0 4.761264 7.181187 3.467747 9 7 0 1.865141 7.709364 8.759098 10 7 0 -0.067843 9.174039 15.990755 11 6 0 5.245784 7.410722 1.445531 12 6 0 4.924323 5.954565 2.918374 13 6 0 4.394757 7.545811 4.820639 14 6 0 2.881725 7.326967 5.121204 15 6 0 1.988130 8.114307 4.089121 16 6 0 1.182032 7.417234 3.178967 17 6 0 0.432394 8.130351 2.249840 18 6 0 0.407845 9.530801 2.237799 19 6 0 1.238056 10.189722 3.119847 20 6 0 2.024345 9.510133 4.007809 21 6 0 2.527474 7.837071 6.468329 22 6 0 2.183975 7.111990 7.598933 23 6 0 1.745893 5.482403 9.372281 24 6 0 1.628201 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077607 6.425058 12.172568 27 6 0 0.734568 6.900030 13.431562 28 6 0 0.573811 8.280418 13.638680 29 6 0 0.762286 9.173454 12.570011 30 6 0 1.104847 8.688509 11.315130 31 6 0 0.219767 8.774269 14.936546 32 1 0 5.470917 7.871216 0.493526 33 1 0 4.804855 5.041978 3.483011 34 1 0 1.166296 6.335724 3.134644 35 1 0 -0.299541 10.040800 1.586725 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592138 4.604223 9.982733 38 1 0 1.201932 5.356310 12.037523 39 1 0 0.591809 6.210784 14.256211 40 1 0 0.638771 10.238795 12.729897 41 1 0 1.251124 9.371920 10.487396 42 1 0 4.648198 8.594779 4.955050 43 1 0 4.966101 6.936336 5.525250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148910 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496074 4.602547 0.968837 0.000000 6 N 6.857416 5.754259 5.697455 4.235025 4.857268 7 N 6.547932 5.473942 3.695084 4.042805 4.722347 8 N 5.319716 5.520249 3.771519 2.878516 3.681245 9 N 2.616288 7.703126 4.777766 4.227817 4.255529 10 N 9.385755 14.711375 11.616473 11.772659 11.665332 11 C 7.298888 5.590443 4.943440 4.638233 5.260906 12 C 5.576992 5.684855 5.049766 3.067693 3.808564 13 C 4.280501 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591464 3.634456 2.379549 2.479393 2.552812 16 C 5.107695 2.355859 3.649359 2.805272 2.529975 17 C 6.399801 1.352140 4.115093 4.195606 3.862925 18 C 7.141244 2.380008 3.650675 5.091594 4.869523 19 C 6.768707 3.615942 2.380746 4.888333 4.853066 20 C 5.604089 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852295 2.900119 2.407689 2.686368 22 C 1.792823 6.717027 4.213529 2.887283 2.982584 23 C 1.704732 8.485621 6.655284 4.478257 4.390331 24 C 2.575649 8.616455 6.110572 4.933668 4.883936 25 C 4.012791 9.845784 7.107446 6.396317 6.323454 26 C 4.706611 10.928584 8.468972 7.352169 7.245718 27 C 6.088151 12.107297 9.480625 8.693845 8.580140 28 C 6.798243 12.317187 9.330749 9.185171 9.089407 29 C 6.343470 11.372937 8.116907 8.445527 8.378992 30 C 5.031725 10.113114 6.916584 7.058696 7.007965 31 C 8.225623 13.629201 10.574161 10.612582 10.509747 32 H 8.349443 5.898800 5.523279 5.657130 6.222071 33 H 5.002714 6.055432 5.636492 2.759667 3.489518 34 H 4.813269 2.562121 4.546799 2.453579 2.029872 35 H 8.131910 2.608857 4.554306 6.134290 5.850264 36 H 3.780081 6.131691 2.227742 3.386185 3.645648 37 H 2.435641 9.258582 7.723244 5.253965 5.122582 38 H 4.416055 10.964464 8.859373 7.198943 7.078568 39 H 6.773699 12.964098 10.508467 9.478858 9.348958 40 H 7.177345 11.726722 8.241376 9.072965 9.020286 41 H 4.984249 9.441348 5.972346 6.624799 6.607594 42 H 4.950596 6.245500 2.355762 3.315187 4.079387 43 H 3.904141 6.752721 3.907098 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050059 6.983341 6.055154 0.000000 10 N 15.615689 14.421157 13.568989 7.627488 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683712 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413097 15 C 4.558868 3.367585 2.991168 4.689114 12.124313 16 C 4.544876 3.908194 3.598613 5.629372 12.991938 17 C 5.266911 4.541336 4.596012 6.678355 13.789571 18 C 5.977008 4.774631 5.097619 6.925943 13.765804 19 C 5.936592 4.298353 4.645999 6.192460 12.976797 20 C 5.276629 3.572546 3.634058 5.083588 12.168863 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869692 1.343314 8.930028 23 C 8.505341 8.025892 6.844111 2.312913 7.792433 24 C 8.911346 8.073188 7.028851 1.348192 6.880465 25 C 10.334492 9.380523 8.392553 2.446184 5.404388 26 C 11.332004 10.549296 9.482350 3.731144 4.842262 27 C 12.651893 11.771642 10.750392 4.874950 3.516312 28 C 13.065178 11.958828 11.054001 5.079760 2.596639 29 C 12.216106 10.946141 10.139633 4.228819 3.520029 30 C 10.846055 9.624334 8.787651 2.840787 4.844834 31 C 14.470646 13.311251 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019284 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345250 4.249980 3.708040 5.831788 13.223416 35 H 6.819039 5.675829 6.109614 7.846297 14.431945 36 H 6.330983 4.816761 4.216972 2.561370 9.748717 37 H 9.221606 8.922144 7.689548 3.348689 7.728848 38 H 11.177152 10.608830 9.457276 4.089594 5.640516 39 H 13.447079 12.675251 11.606765 5.838268 3.496379 40 H 12.713994 11.289647 10.589208 4.865106 3.502314 41 H 10.255474 8.880332 8.148365 2.475505 5.662667 42 H 4.216750 2.501452 2.055017 4.795846 12.015131 43 H 3.994596 3.239327 2.082120 4.546570 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341168 5.800968 5.148468 4.392152 2.816230 19 C 5.156361 5.618337 4.455078 3.860368 2.410280 20 C 4.620656 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879555 5.545879 3.576965 2.583063 3.655377 23 C 8.876994 7.209596 5.656110 4.771183 5.907401 24 C 9.076754 7.634821 5.698002 4.821300 5.816439 25 C 10.440074 9.061150 7.016732 6.190188 7.090648 26 C 11.550523 10.032881 8.143122 7.334168 8.308113 27 C 12.817052 11.356719 9.378806 8.593871 9.504057 28 C 13.086504 11.800911 9.638315 8.875975 9.655153 29 C 12.122831 10.992629 8.711878 7.961549 8.634233 30 C 10.779104 9.621245 7.369374 6.586032 7.302404 31 C 14.461245 13.210603 11.012321 10.272373 11.010418 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868207 3.406358 4.211949 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475207 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687514 37 H 9.701000 7.926667 6.569233 5.719339 6.871111 38 H 11.522311 9.867775 8.189717 7.385165 8.449956 39 H 13.682575 12.140135 10.260347 9.483561 10.437568 40 H 12.512374 11.531980 9.160565 8.449959 8.999847 41 H 10.077645 9.080792 6.732698 5.969649 6.562217 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290676 3.017687 22 C 4.542374 5.719956 6.143863 5.516286 4.321197 23 C 6.512960 7.711425 8.311483 7.842811 6.713994 24 C 6.612313 7.705751 8.076705 7.444533 6.350607 25 C 7.919048 8.924047 9.173568 8.481155 7.461421 26 C 9.048767 10.088848 10.430430 9.805621 8.779368 27 C 10.275379 11.253262 11.503393 10.835453 9.863229 28 C 10.512878 11.390706 11.470444 10.711326 9.816819 29 C 9.563064 10.377997 10.344464 9.516551 8.661261 30 C 8.235244 9.107316 9.142932 8.332709 7.410633 31 C 11.874686 12.704816 12.722653 11.944656 11.101140 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342710 5.493376 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373767 8.577658 9.255146 8.855641 7.743028 38 H 9.095153 10.202266 10.681365 10.143378 9.077826 39 H 11.158369 12.159897 12.469907 11.843487 10.861290 40 H 9.973796 10.692040 10.518494 9.628843 8.861467 41 H 7.565626 8.370731 8.294107 7.412809 6.527022 42 H 4.068832 5.030592 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239712 1.400589 0.000000 25 C 4.826226 3.621680 2.557673 1.476288 0.000000 26 C 6.052623 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013756 4.417036 3.789511 2.429211 28 C 7.444951 6.358962 5.234962 4.283847 2.807752 29 C 6.490942 5.566188 4.981648 3.770207 2.428846 30 C 5.122528 4.178522 3.803250 2.488641 1.405682 31 C 8.826922 7.775722 6.642777 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076459 11.420406 33 H 4.680933 5.300450 6.650919 7.248795 8.696732 34 H 3.901321 4.644151 6.322358 6.649235 8.022109 35 H 6.056278 7.133893 9.250820 8.982454 10.017724 36 H 1.083869 2.089343 4.481160 3.886035 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943607 38 H 6.239163 4.873182 2.723106 2.752473 2.168672 39 H 8.187961 6.904094 5.071017 4.664931 3.412207 40 H 6.967260 6.204140 5.926429 4.637627 3.412122 41 H 4.487508 3.784271 4.076349 2.677294 2.150838 42 H 2.713227 3.906555 6.133693 5.936090 7.128255 43 H 2.765433 3.474369 5.223343 5.385114 6.698584 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420569 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561551 13.811914 14.033680 13.027222 11.697762 33 H 9.555819 10.908403 11.468515 10.769634 9.398368 34 H 9.038801 10.321403 10.698956 9.861140 8.512328 35 H 11.270768 12.297723 12.211114 11.068529 9.921837 36 H 6.274911 7.346563 7.334564 6.233379 4.932628 37 H 2.894056 4.230908 5.283688 5.316064 4.323671 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339627 9.488937 9.597129 8.568710 7.281122 43 H 7.718072 8.967550 9.323439 8.503259 7.176496 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088313 5.278542 3.877403 0.000000 35 H 13.419818 6.261020 7.391819 4.274613 0.000000 36 H 8.653611 6.856085 5.465400 4.526666 5.863208 37 H 6.619136 10.759332 7.263577 7.076423 10.179773 38 H 4.588183 12.562359 9.287601 8.956661 11.550673 39 H 2.678195 14.696062 11.626594 11.137096 13.265723 40 H 2.681361 13.367268 11.395967 10.372133 11.184361 41 H 4.606064 10.951538 8.968768 7.955416 9.059465 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699448 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633430 2.222625 0.000000 39 H 8.349003 4.673790 2.454577 0.000000 40 H 6.552201 6.340680 4.963384 4.307750 0.000000 41 H 4.119623 4.806445 4.304700 4.963008 2.480980 42 H 2.700738 7.109264 8.516211 10.423498 8.900929 43 H 3.316839 6.057354 7.686036 9.792372 9.029893 41 42 43 41 H 0.000000 42 H 6.538417 0.000000 43 H 6.660031 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1696871782 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000074 0.000043 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3016 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.25D-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 0.000000147 -0.000000028 -0.000000117 2 9 -0.000000556 0.000000219 0.000000223 3 9 -0.000000336 0.000000095 0.000000044 4 8 -0.000000165 0.000000110 -0.000000134 5 1 -0.000000111 0.000000098 -0.000000068 6 7 -0.000000456 0.000000378 -0.000000424 7 7 -0.000000447 0.000000320 -0.000000253 8 7 -0.000000314 0.000000267 -0.000000301 9 7 0.000000182 -0.000000106 -0.000000025 10 7 0.000000869 -0.000000571 0.000000334 11 6 -0.000000561 0.000000428 -0.000000319 12 6 -0.000000368 0.000000337 -0.000000345 13 6 -0.000000242 0.000000176 -0.000000209 14 6 -0.000000191 0.000000200 -0.000000094 15 6 -0.000000285 0.000000104 0.000000078 16 6 -0.000000329 0.000000211 0.000000113 17 6 -0.000000485 0.000000214 0.000000199 18 6 -0.000000528 0.000000215 0.000000296 19 6 -0.000000470 0.000000198 0.000000242 20 6 -0.000000287 0.000000175 0.000000148 21 6 -0.000000054 0.000000030 -0.000000051 22 6 0.000000082 -0.000000034 -0.000000015 23 6 0.000000327 -0.000000167 -0.000000126 24 6 0.000000313 -0.000000166 0.000000078 25 6 0.000000418 -0.000000239 0.000000063 26 6 0.000000559 -0.000000345 0.000000038 27 6 0.000000645 -0.000000345 0.000000146 28 6 0.000000658 -0.000000429 0.000000211 29 6 0.000000519 -0.000000377 0.000000294 30 6 0.000000420 -0.000000293 0.000000167 31 6 0.000000766 -0.000000550 0.000000174 32 1 -0.000000650 0.000000460 -0.000000317 33 1 -0.000000265 0.000000277 -0.000000398 34 1 -0.000000352 0.000000176 0.000000032 35 1 -0.000000614 0.000000218 0.000000386 36 1 -0.000000074 0.000000020 0.000000042 37 1 0.000000403 -0.000000214 -0.000000106 38 1 0.000000567 -0.000000328 -0.000000033 39 1 0.000000777 -0.000000460 0.000000066 40 1 0.000000510 -0.000000389 0.000000296 41 1 0.000000312 -0.000000227 0.000000185 42 1 -0.000000221 0.000000178 -0.000000199 43 1 -0.000000112 0.000000167 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000018 Search for a local minimum. Step number 91 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 91 DE= -2.96D-11 DEPred=-1.16D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00367 0.00465 0.00522 0.00896 Eigenvalues --- 0.01224 0.01474 0.01486 0.01623 0.01738 Eigenvalues --- 0.01759 0.01800 0.01953 0.01991 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02160 0.02169 0.02232 Eigenvalues --- 0.02256 0.02304 0.02324 0.02421 0.02445 Eigenvalues --- 0.02516 0.03733 0.04602 0.04835 0.05512 Eigenvalues --- 0.05672 0.06314 0.06524 0.07172 0.07695 Eigenvalues --- 0.07894 0.08003 0.09504 0.12682 0.13197 Eigenvalues --- 0.15371 0.15474 0.15742 0.15924 0.15990 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16119 Eigenvalues --- 0.16280 0.17186 0.19184 0.19752 0.22039 Eigenvalues --- 0.22764 0.22894 0.23052 0.23432 0.23791 Eigenvalues --- 0.23953 0.24297 0.24503 0.24572 0.24902 Eigenvalues --- 0.25071 0.25124 0.25351 0.25746 0.25815 Eigenvalues --- 0.26306 0.27823 0.31309 0.32792 0.33712 Eigenvalues --- 0.34400 0.34688 0.35023 0.35137 0.35308 Eigenvalues --- 0.35383 0.35407 0.35471 0.35574 0.35683 Eigenvalues --- 0.35958 0.35976 0.36412 0.36873 0.38745 Eigenvalues --- 0.39233 0.39699 0.40490 0.41416 0.41920 Eigenvalues --- 0.42598 0.43116 0.44159 0.44344 0.44936 Eigenvalues --- 0.45151 0.45866 0.46060 0.46131 0.48179 Eigenvalues --- 0.48793 0.49712 0.50678 0.50795 0.51180 Eigenvalues --- 0.52282 0.53177 0.53711 0.54845 0.55147 Eigenvalues --- 0.58784 0.64816 1.25581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.79776967D-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: 0.52194 0.47806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002595 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 3.38794 -0.00000 -0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59833 -0.00000 -0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 -0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 0.00000 -0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64697 0.00000 -0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 -0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61984 -0.00000 0.00000 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1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 -0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 -0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 0.00000 1.88071 A20 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D98 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.529803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176974 5.324020 7.730576 2 9 0 -0.344252 7.440154 1.384534 3 9 0 2.915350 10.184018 4.809390 4 8 0 2.686185 5.923225 5.016100 5 1 0 1.735409 5.738937 4.989467 6 7 0 5.236107 6.059183 1.637512 7 7 0 4.965884 8.136663 2.516512 8 7 0 4.761266 7.181197 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990753 11 6 0 5.245780 7.410734 1.445527 12 6 0 4.924330 5.954576 2.918372 13 6 0 4.394759 7.545819 4.820638 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988128 8.114302 4.089122 16 6 0 1.182032 7.417223 3.178971 17 6 0 0.432388 8.130336 2.249844 18 6 0 0.407831 9.530786 2.237802 19 6 0 1.238040 10.189712 3.119848 20 6 0 2.024335 9.510128 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077561 6.425055 12.172558 27 6 0 0.734521 6.900028 13.431551 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762331 9.173459 12.570020 30 6 0 1.104891 8.688512 11.315139 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470910 7.871229 0.493522 33 1 0 4.804868 5.041988 3.483010 34 1 0 1.166302 6.335713 3.134648 35 1 0 -0.299559 10.040780 1.586730 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592154 4.604221 9.982736 38 1 0 1.201846 5.356304 12.037505 39 1 0 0.591725 6.210779 14.256191 40 1 0 0.638851 10.238802 12.729914 41 1 0 1.251204 9.371926 10.487413 42 1 0 4.648194 8.594789 4.955047 43 1 0 4.966107 6.936348 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754258 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722347 8 N 5.319718 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616470 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576995 5.684854 5.049765 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933668 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928561 8.468974 7.352169 7.245711 27 C 6.088151 12.107275 9.480626 8.693845 8.580134 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372949 8.116902 8.445528 8.378998 30 C 5.031726 10.113127 6.916580 7.058696 7.007973 31 C 8.225624 13.629196 10.574158 10.612582 10.509747 32 H 8.349445 5.898800 5.523277 5.657130 6.222070 33 H 5.002718 6.055431 5.636491 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253964 5.122581 38 H 4.416056 10.964426 8.859377 7.198943 7.078555 39 H 6.773700 12.964065 10.508469 9.478857 9.348948 40 H 7.177346 11.726746 8.241368 9.072966 9.020297 41 H 4.984250 9.441378 5.972338 6.624800 6.607607 42 H 4.950598 6.245500 2.355762 3.315187 4.079386 43 H 3.904144 6.752721 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124310 16 C 4.544875 3.908194 3.598613 5.629370 12.991935 17 C 5.266910 4.541336 4.596012 6.678352 13.789566 18 C 5.977008 4.774631 5.097619 6.925939 13.765798 19 C 5.936592 4.298353 4.645999 6.192457 12.976791 20 C 5.276628 3.572545 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332014 10.549307 9.482362 3.731145 4.842262 27 C 12.651903 11.771651 10.750402 4.874951 3.516312 28 C 13.065179 11.958828 11.054003 5.079760 2.596639 29 C 12.216100 10.946133 10.139625 4.228817 3.520029 30 C 10.846049 9.624325 8.787643 2.840786 4.844834 31 C 14.470648 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223414 35 H 6.819039 5.675830 6.109614 7.846292 14.431937 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177171 10.608849 9.457298 4.089597 5.640516 39 H 13.447094 12.675266 11.606780 5.838269 3.496379 40 H 12.713983 11.289632 10.589194 4.865104 3.502314 41 H 10.255460 8.880314 8.148347 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209599 5.656112 4.771183 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016734 6.190188 7.090645 26 C 11.550533 10.032893 8.143135 7.334170 8.308106 27 C 12.817061 11.356730 9.378817 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122824 10.992623 8.711870 7.961547 8.634235 30 C 10.779097 9.621238 7.369364 6.586030 7.302407 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522329 9.867796 8.189740 7.385170 8.449945 39 H 13.682589 12.140151 10.260364 9.483564 10.437559 40 H 12.512360 11.531968 9.160549 8.449955 8.999852 41 H 10.077629 9.080777 6.732678 5.969645 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311478 7.842807 6.713991 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048753 10.088829 10.430411 9.805608 8.779361 27 C 10.275366 11.253244 11.503374 10.835440 9.863222 28 C 10.512875 11.390701 11.470438 10.711321 9.816815 29 C 9.563070 10.378005 10.344471 9.516554 8.661262 30 C 8.235252 9.107326 9.142941 8.332714 7.410635 31 C 11.874682 12.704811 12.722646 11.944650 11.101136 32 H 5.080574 5.342144 5.606373 5.494555 5.187974 33 H 4.342709 5.493375 6.405762 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095131 10.202236 10.681336 10.143359 9.077817 39 H 11.158351 12.159870 12.469881 11.843469 10.861281 40 H 9.973809 10.692058 10.518511 9.628852 8.861470 41 H 7.565644 8.370755 8.294130 7.412824 6.527028 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250814 8.982448 10.017717 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873184 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133695 5.936093 7.128257 43 H 2.765434 3.474372 5.223348 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561561 13.811922 14.033680 13.027214 11.697755 33 H 9.555832 10.908414 11.468518 10.769629 9.398362 34 H 9.038787 10.321390 10.698953 9.861148 8.512336 35 H 11.270745 12.297700 12.211106 11.068537 9.921848 36 H 6.274913 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283690 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339642 9.488949 9.597129 8.568699 7.281109 43 H 7.718092 8.967568 9.323443 8.503248 7.176484 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278542 3.877402 0.000000 35 H 13.419810 6.261020 7.391818 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759333 7.263581 7.076420 10.179767 38 H 4.588183 12.562376 9.287623 8.956638 11.550638 39 H 2.678195 14.696074 11.626611 11.137076 13.265691 40 H 2.681361 13.367254 11.395956 10.372147 11.184381 41 H 4.606064 10.951523 8.968754 7.955435 9.059492 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516238 10.423518 8.900908 43 H 3.316838 6.057357 7.686072 9.792398 9.029871 41 42 43 41 H 0.000000 42 H 6.538391 0.000000 43 H 6.660003 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697860635 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000035 -0.000020 0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3075. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3493 1192. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3075. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3229 1147. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000157 -0.000000052 -0.000000142 2 9 -0.000000540 0.000000243 0.000000254 3 9 -0.000000266 0.000000163 0.000000093 4 8 -0.000000140 0.000000132 -0.000000143 5 1 -0.000000135 0.000000088 -0.000000061 6 7 -0.000000475 0.000000393 -0.000000416 7 7 -0.000000457 0.000000311 -0.000000245 8 7 -0.000000331 0.000000289 -0.000000277 9 7 0.000000183 -0.000000097 0.000000026 10 7 0.000000857 -0.000000579 0.000000319 11 6 -0.000000541 0.000000411 -0.000000318 12 6 -0.000000352 0.000000326 -0.000000358 13 6 -0.000000214 0.000000177 -0.000000233 14 6 -0.000000168 0.000000150 -0.000000094 15 6 -0.000000319 0.000000113 0.000000029 16 6 -0.000000360 0.000000208 0.000000094 17 6 -0.000000461 0.000000250 0.000000221 18 6 -0.000000520 0.000000196 0.000000303 19 6 -0.000000501 0.000000153 0.000000189 20 6 -0.000000374 0.000000134 0.000000111 21 6 -0.000000046 0.000000033 -0.000000041 22 6 0.000000083 -0.000000036 -0.000000029 23 6 0.000000308 -0.000000171 -0.000000073 24 6 0.000000308 -0.000000169 0.000000021 25 6 0.000000427 -0.000000263 0.000000078 26 6 0.000000563 -0.000000336 0.000000062 27 6 0.000000674 -0.000000390 0.000000111 28 6 0.000000648 -0.000000425 0.000000216 29 6 0.000000509 -0.000000373 0.000000249 30 6 0.000000402 -0.000000267 0.000000167 31 6 0.000000777 -0.000000526 0.000000223 32 1 -0.000000651 0.000000461 -0.000000313 33 1 -0.000000264 0.000000268 -0.000000404 34 1 -0.000000339 0.000000188 0.000000030 35 1 -0.000000593 0.000000214 0.000000398 36 1 -0.000000073 0.000000028 0.000000041 37 1 0.000000399 -0.000000203 -0.000000103 38 1 0.000000586 -0.000000324 -0.000000033 39 1 0.000000782 -0.000000463 0.000000074 40 1 0.000000499 -0.000000377 0.000000297 41 1 0.000000302 -0.000000229 0.000000186 42 1 -0.000000224 0.000000186 -0.000000191 43 1 -0.000000117 0.000000166 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000010 Search for a local minimum. Step number 92 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 92 DE= 5.18D-11 DEPred=-7.53D-12 R=-6.88D+00 Trust test=-6.88D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00371 0.00471 0.00522 0.00892 Eigenvalues --- 0.01221 0.01475 0.01487 0.01623 0.01738 Eigenvalues --- 0.01759 0.01802 0.01953 0.01982 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02169 0.02236 Eigenvalues --- 0.02261 0.02305 0.02330 0.02421 0.02444 Eigenvalues --- 0.02515 0.03737 0.04601 0.04837 0.05512 Eigenvalues --- 0.05670 0.06299 0.06511 0.07157 0.07698 Eigenvalues --- 0.07892 0.08003 0.09500 0.12684 0.13194 Eigenvalues --- 0.15361 0.15495 0.15743 0.15922 0.15989 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16121 Eigenvalues --- 0.16281 0.17213 0.19205 0.19752 0.22036 Eigenvalues --- 0.22766 0.22873 0.23051 0.23429 0.23790 Eigenvalues --- 0.23958 0.24299 0.24507 0.24577 0.24903 Eigenvalues --- 0.25070 0.25123 0.25352 0.25754 0.25819 Eigenvalues --- 0.26292 0.27822 0.31307 0.32791 0.33705 Eigenvalues --- 0.34400 0.34679 0.35026 0.35142 0.35306 Eigenvalues --- 0.35383 0.35407 0.35472 0.35574 0.35688 Eigenvalues --- 0.35958 0.35976 0.36402 0.36853 0.38751 Eigenvalues --- 0.39218 0.39697 0.40502 0.41407 0.41920 Eigenvalues --- 0.42619 0.43113 0.44157 0.44364 0.44937 Eigenvalues --- 0.45155 0.45858 0.46060 0.46131 0.48145 Eigenvalues --- 0.48798 0.49716 0.50673 0.50802 0.51182 Eigenvalues --- 0.52283 0.53182 0.53675 0.54834 0.55127 Eigenvalues --- 0.58766 0.64794 1.25583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.26253916D-14. 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= 6.87369983D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001348 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 -0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 -0.00000 -0.00000 -2.39157 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 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-3.13491 D63 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08454 0.00000 0.00000 0.00002 0.00002 -3.08452 D80 0.05684 0.00000 0.00000 0.00002 0.00002 0.05686 D81 0.06745 0.00000 0.00000 0.00002 0.00002 0.06747 D82 -3.07436 0.00000 0.00000 0.00002 0.00002 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.313487D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176968 5.324020 7.730575 2 9 0 -0.344250 7.440165 1.384531 3 9 0 2.915357 10.184018 4.809391 4 8 0 2.686179 5.923225 5.016099 5 1 0 1.735403 5.738940 4.989465 6 7 0 5.236105 6.059177 1.637514 7 7 0 4.965886 8.136657 2.516514 8 7 0 4.761265 7.181192 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067843 9.174041 15.990754 11 6 0 5.245782 7.410728 1.445529 12 6 0 4.924326 5.954571 2.918373 13 6 0 4.394758 7.545815 4.820639 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182032 7.417228 3.178969 17 6 0 0.432391 8.130344 2.249842 18 6 0 0.407838 9.530794 2.237801 19 6 0 1.238049 10.189717 3.119848 20 6 0 2.024340 9.510131 4.007809 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183977 7.111990 7.598934 23 6 0 1.745898 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077585 6.425057 12.172563 27 6 0 0.734545 6.900029 13.431557 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762307 9.173456 12.570015 30 6 0 1.104868 8.688510 11.315134 31 6 0 0.219767 8.774271 14.936545 32 1 0 5.470914 7.871223 0.493524 33 1 0 4.804861 5.041983 3.483011 34 1 0 1.166299 6.335719 3.134646 35 1 0 -0.299550 10.040791 1.586727 36 1 0 2.528200 8.913195 6.597673 37 1 0 1.592146 4.604222 9.982734 38 1 0 1.201891 5.356307 12.037515 39 1 0 0.591768 6.210782 14.256202 40 1 0 0.638809 10.238798 12.729905 41 1 0 1.251162 9.371923 10.487404 42 1 0 4.648196 8.594784 4.955049 43 1 0 4.966104 6.936342 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754258 5.697455 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520248 3.771519 2.878517 3.681245 9 N 2.616287 7.703124 4.777766 4.227816 4.255529 10 N 9.385755 14.711373 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576994 5.684854 5.049766 3.067693 3.808563 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552811 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862924 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717026 4.213528 2.887283 2.982584 23 C 1.704732 8.485619 6.655283 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933668 4.883936 25 C 4.012791 9.845781 7.107446 6.396317 6.323454 26 C 4.706611 10.928573 8.468973 7.352169 7.245715 27 C 6.088151 12.107286 9.480625 8.693845 8.580137 28 C 6.798244 12.317184 9.330748 9.185171 9.089407 29 C 6.343470 11.372943 8.116904 8.445527 8.378995 30 C 5.031726 10.113120 6.916582 7.058696 7.007969 31 C 8.225624 13.629199 10.574159 10.612582 10.509747 32 H 8.349444 5.898799 5.523278 5.657130 6.222070 33 H 5.002716 6.055431 5.636492 2.759667 3.489517 34 H 4.813268 2.562121 4.546799 2.453579 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645648 37 H 2.435641 9.258580 7.723243 5.253965 5.122582 38 H 4.416056 10.964446 8.859375 7.198943 7.078562 39 H 6.773700 12.964082 10.508468 9.478858 9.348954 40 H 7.177345 11.726734 8.241372 9.072965 9.020291 41 H 4.984249 9.441363 5.972342 6.624799 6.607600 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904142 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689113 12.124311 16 C 4.544875 3.908194 3.598613 5.629371 12.991937 17 C 5.266910 4.541336 4.596012 6.678354 13.789568 18 C 5.977008 4.774631 5.097619 6.925941 13.765801 19 C 5.936592 4.298353 4.646000 6.192458 12.976794 20 C 5.276628 3.572546 3.634058 5.083587 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792433 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334494 9.380524 8.392554 2.446184 5.404388 26 C 11.332009 10.549301 9.482356 3.731144 4.842262 27 C 12.651898 11.771646 10.750397 4.874950 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216103 10.946137 10.139629 4.228818 3.520029 30 C 10.846052 9.624330 8.787647 2.840786 4.844833 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345250 4.249980 3.708040 5.831787 13.223415 35 H 6.819039 5.675830 6.109614 7.846294 14.431941 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221607 8.922145 7.689549 3.348689 7.728849 38 H 11.177161 10.608839 9.457287 4.089596 5.640516 39 H 13.447086 12.675258 11.606772 5.838268 3.496379 40 H 12.713989 11.289639 10.589201 4.865105 3.502314 41 H 10.255467 8.880323 8.148356 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239327 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879555 5.545880 3.576965 2.583063 3.655376 23 C 8.876995 7.209597 5.656111 4.771183 5.907400 24 C 9.076755 7.634822 5.698003 4.821300 5.816438 25 C 10.440075 9.061151 7.016733 6.190188 7.090647 26 C 11.550528 10.032887 8.143128 7.334169 8.308109 27 C 12.817056 11.356724 9.378812 8.593871 9.504053 28 C 13.086505 11.800912 9.638316 8.875975 9.655151 29 C 12.122828 10.992626 8.711874 7.961548 8.634234 30 C 10.779100 9.621242 7.369369 6.586031 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015584 5.294537 2.917468 2.195691 2.687514 37 H 9.701000 7.926668 6.569234 5.719339 6.871110 38 H 11.522320 9.867785 8.189728 7.385168 8.449951 39 H 13.682582 12.140142 10.260355 9.483562 10.437564 40 H 12.512367 11.531974 9.160557 8.449957 8.999849 41 H 10.077637 9.080785 6.732688 5.969647 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516285 4.321197 23 C 6.512958 7.711423 8.311480 7.842809 6.713993 24 C 6.612312 7.705748 8.076702 7.444530 6.350606 25 C 7.919046 8.924044 9.173565 8.481153 7.461419 26 C 9.048760 10.088839 10.430421 9.805615 8.779365 27 C 10.275373 11.253253 11.503384 10.835446 9.863226 28 C 10.512877 11.390704 11.470441 10.711323 9.816817 29 C 9.563067 10.378001 10.344467 9.516553 8.661261 30 C 8.235248 9.107321 9.142936 8.332711 7.410634 31 C 11.874684 12.704813 12.722650 11.944652 11.101137 32 H 5.080574 5.342144 5.606373 5.494556 5.187975 33 H 4.342709 5.493375 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255144 8.855640 7.743027 38 H 9.095143 10.202252 10.681351 10.143369 9.077822 39 H 11.158361 12.159884 12.469895 11.843478 10.861285 40 H 9.973802 10.692049 10.518502 9.628847 8.861468 41 H 7.565635 8.370742 8.294118 7.412816 6.527025 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122527 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420406 33 H 4.680933 5.300451 6.650921 7.248796 8.696734 34 H 3.901321 4.644150 6.322357 6.649234 8.022108 35 H 6.056277 7.133891 9.250817 8.982451 10.017720 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071018 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765434 3.474371 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811918 14.033680 13.027218 11.697759 33 H 9.555826 10.908408 11.468517 10.769632 9.398365 34 H 9.038795 10.321397 10.698954 9.861144 8.512332 35 H 11.270757 12.297712 12.211110 11.068533 9.921842 36 H 6.274912 7.346564 7.334563 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339634 9.488943 9.597129 8.568705 7.281116 43 H 7.718082 8.967559 9.323441 8.503254 7.176490 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088312 5.278542 3.877402 0.000000 35 H 13.419813 6.261020 7.391818 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526667 5.863208 37 H 6.619137 10.759333 7.263579 7.076422 10.179770 38 H 4.588183 12.562367 9.287612 8.956651 11.550656 39 H 2.678195 14.696068 11.626602 11.137087 13.265707 40 H 2.681361 13.367261 11.395961 10.372140 11.184370 41 H 4.606064 10.951531 8.968761 7.955425 9.059477 42 H 10.921239 4.594084 3.848875 4.532201 6.157655 43 H 10.699449 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109265 8.516224 10.423508 8.900919 43 H 3.316839 6.057355 7.686054 9.792384 9.029882 41 42 43 41 H 0.000000 42 H 6.538405 0.000000 43 H 6.660017 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697478149 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000018 0.000011 -0.000006 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3306 3209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2893. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 0.000000149 -0.000000039 -0.000000119 2 9 -0.000000555 0.000000222 0.000000231 3 9 -0.000000288 0.000000142 0.000000076 4 8 -0.000000129 0.000000122 -0.000000145 5 1 -0.000000145 0.000000093 -0.000000062 6 7 -0.000000471 0.000000394 -0.000000405 7 7 -0.000000458 0.000000333 -0.000000245 8 7 -0.000000320 0.000000278 -0.000000305 9 7 0.000000187 -0.000000107 0.000000017 10 7 0.000000865 -0.000000582 0.000000308 11 6 -0.000000547 0.000000406 -0.000000314 12 6 -0.000000359 0.000000314 -0.000000352 13 6 -0.000000224 0.000000183 -0.000000223 14 6 -0.000000175 0.000000153 -0.000000104 15 6 -0.000000275 0.000000111 0.000000071 16 6 -0.000000357 0.000000171 0.000000097 17 6 -0.000000491 0.000000228 0.000000199 18 6 -0.000000521 0.000000227 0.000000288 19 6 -0.000000479 0.000000175 0.000000228 20 6 -0.000000344 0.000000176 0.000000121 21 6 -0.000000051 0.000000034 -0.000000037 22 6 0.000000077 -0.000000047 -0.000000003 23 6 0.000000319 -0.000000151 -0.000000089 24 6 0.000000305 -0.000000188 0.000000026 25 6 0.000000425 -0.000000257 0.000000069 26 6 0.000000562 -0.000000338 0.000000029 27 6 0.000000664 -0.000000409 0.000000108 28 6 0.000000652 -0.000000430 0.000000201 29 6 0.000000526 -0.000000357 0.000000236 30 6 0.000000418 -0.000000289 0.000000156 31 6 0.000000757 -0.000000508 0.000000278 32 1 -0.000000651 0.000000464 -0.000000316 33 1 -0.000000263 0.000000273 -0.000000406 34 1 -0.000000344 0.000000179 0.000000029 35 1 -0.000000608 0.000000218 0.000000389 36 1 -0.000000076 0.000000035 0.000000043 37 1 0.000000402 -0.000000190 -0.000000114 38 1 0.000000574 -0.000000321 -0.000000032 39 1 0.000000773 -0.000000467 0.000000081 40 1 0.000000505 -0.000000370 0.000000303 41 1 0.000000308 -0.000000228 0.000000192 42 1 -0.000000226 0.000000186 -0.000000193 43 1 -0.000000112 0.000000163 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 93 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 93 Trust test= 0.00D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00371 0.00468 0.00522 0.00896 Eigenvalues --- 0.01223 0.01475 0.01485 0.01623 0.01738 Eigenvalues --- 0.01759 0.01800 0.01953 0.01990 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02160 0.02169 0.02233 Eigenvalues --- 0.02257 0.02305 0.02324 0.02421 0.02444 Eigenvalues --- 0.02516 0.03735 0.04602 0.04836 0.05513 Eigenvalues --- 0.05671 0.06311 0.06522 0.07170 0.07702 Eigenvalues --- 0.07894 0.08003 0.09503 0.12682 0.13200 Eigenvalues --- 0.15374 0.15478 0.15742 0.15923 0.15990 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16120 Eigenvalues --- 0.16281 0.17199 0.19197 0.19757 0.22038 Eigenvalues --- 0.22767 0.22888 0.23052 0.23426 0.23789 Eigenvalues --- 0.23954 0.24298 0.24506 0.24574 0.24903 Eigenvalues --- 0.25071 0.25123 0.25357 0.25750 0.25817 Eigenvalues --- 0.26308 0.27826 0.31304 0.32798 0.33711 Eigenvalues --- 0.34400 0.34687 0.35027 0.35141 0.35307 Eigenvalues --- 0.35383 0.35407 0.35473 0.35574 0.35686 Eigenvalues --- 0.35958 0.35975 0.36407 0.36869 0.38750 Eigenvalues --- 0.39231 0.39698 0.40497 0.41402 0.41921 Eigenvalues --- 0.42614 0.43092 0.44159 0.44356 0.44938 Eigenvalues --- 0.45153 0.45863 0.46060 0.46129 0.48163 Eigenvalues --- 0.48804 0.49724 0.50677 0.50805 0.51179 Eigenvalues --- 0.52282 0.53194 0.53689 0.54842 0.55145 Eigenvalues --- 0.58782 0.64812 1.25584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.72962846D-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= 6.62053364D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003673 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 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0.00000 -0.00006 -0.00006 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.049220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344251 7.440134 1.384535 3 9 0 2.915337 10.184018 4.809388 4 8 0 2.686193 5.923224 5.016102 5 1 0 1.735418 5.738932 4.989468 6 7 0 5.236110 6.059196 1.637510 7 7 0 4.965881 8.136674 2.516512 8 7 0 4.761267 7.181207 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067842 9.174047 15.990752 11 6 0 5.245780 7.410747 1.445526 12 6 0 4.924335 5.954587 2.918370 13 6 0 4.394760 7.545827 4.820637 14 6 0 2.881730 7.326968 5.121205 15 6 0 1.988126 8.114296 4.089122 16 6 0 1.182033 7.417213 3.178971 17 6 0 0.432385 8.130321 2.249845 18 6 0 0.407820 9.530770 2.237802 19 6 0 1.238026 10.189702 3.119847 20 6 0 2.024325 9.510123 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745910 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077520 6.425052 12.172549 27 6 0 0.734481 6.900026 13.431542 28 6 0 0.573811 8.280422 13.638679 29 6 0 0.762372 9.173463 12.570029 30 6 0 1.104932 8.688515 11.315148 31 6 0 0.219767 8.774275 14.936544 32 1 0 5.470908 7.871244 0.493522 33 1 0 4.804875 5.041998 3.483007 34 1 0 1.166309 6.335703 3.134649 35 1 0 -0.299573 10.040760 1.586729 36 1 0 2.528194 8.913195 6.597672 37 1 0 1.592167 4.604220 9.982739 38 1 0 1.201770 5.356298 12.037489 39 1 0 0.591652 6.210776 14.256175 40 1 0 0.638924 10.238809 12.729930 41 1 0 1.251275 9.371931 10.487429 42 1 0 4.648190 8.594797 4.955047 43 1 0 4.966111 6.936358 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857422 5.754253 5.697452 4.235027 4.857267 7 N 6.547936 5.473943 3.695082 4.042807 4.722349 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703123 4.777765 4.227816 4.255530 10 N 9.385757 14.711372 11.616467 11.772659 11.665334 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576998 5.684848 5.049764 3.067694 3.808562 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115092 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853064 20 C 5.604087 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110571 4.933669 4.883936 25 C 4.012792 9.845778 7.107444 6.396317 6.323455 26 C 4.706612 10.928544 8.468975 7.352169 7.245705 27 C 6.088152 12.107260 9.480626 8.693845 8.580129 28 C 6.798245 12.317182 9.330745 9.185171 9.089408 29 C 6.343471 11.372965 8.116897 8.445528 8.379005 30 C 5.031726 10.113144 6.916575 7.058697 7.007980 31 C 8.225625 13.629197 10.574155 10.612583 10.509749 32 H 8.349448 5.898799 5.523275 5.657133 6.222072 33 H 5.002721 6.055423 5.636490 2.759666 3.489514 34 H 4.813266 2.562120 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964396 8.859381 7.198943 7.078544 39 H 6.773701 12.964041 10.508470 9.478857 9.348940 40 H 7.177346 11.726773 8.241361 9.072966 9.020307 41 H 4.984250 9.441410 5.972331 6.624801 6.607620 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421153 13.568988 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138261 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558864 3.367586 2.991167 4.689112 12.124309 16 C 4.544871 3.908195 3.598612 5.629370 12.991936 17 C 5.266905 4.541337 4.596011 6.678352 13.789566 18 C 5.977003 4.774632 5.097618 6.925939 13.765797 19 C 5.936588 4.298353 4.645998 6.192456 12.976789 20 C 5.276625 3.572545 3.634057 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332024 10.549315 9.482372 3.731146 4.842262 27 C 12.651911 11.771658 10.750411 4.874951 3.516312 28 C 13.065180 11.958827 11.054003 5.079759 2.596639 29 C 12.216094 10.946124 10.139617 4.228816 3.520029 30 C 10.846043 9.624316 8.787634 2.840784 4.844834 31 C 14.470648 13.311248 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345246 4.249981 3.708039 5.831787 13.223415 35 H 6.819034 5.675830 6.109613 7.846292 14.431936 36 H 6.330982 4.816759 4.216971 2.561369 9.748713 37 H 9.221612 8.922147 7.689552 3.348689 7.728853 38 H 11.177188 10.608865 9.457316 4.089599 5.640515 39 H 13.447107 12.675277 11.606794 5.838270 3.496379 40 H 12.713971 11.289616 10.589180 4.865102 3.502314 41 H 10.255447 8.880297 8.148330 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253927 3.828358 2.578790 1.575947 0.000000 16 C 4.418021 4.026414 3.610155 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392151 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715799 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771184 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440077 9.061155 7.016735 6.190188 7.090645 26 C 11.550541 10.032903 8.143146 7.334172 8.308101 27 C 12.817068 11.356739 9.378826 8.593873 9.504045 28 C 13.086504 11.800915 9.638316 8.875975 9.655150 29 C 12.122816 10.992616 8.711860 7.961545 8.634239 30 C 10.779089 9.621231 7.369354 6.586028 7.302411 31 C 14.461244 13.210606 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211944 34 H 4.544331 3.783488 3.837949 2.805651 2.179403 35 H 6.139043 6.764561 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926672 6.569236 5.719339 6.871108 38 H 11.522346 9.867815 8.189760 7.385173 8.449937 39 H 13.682600 12.140165 10.260378 9.483566 10.437552 40 H 12.512346 11.531956 9.160533 8.449952 8.999859 41 H 10.077614 9.080763 6.732658 5.969641 6.562235 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842805 6.713990 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924041 9.173560 8.481149 7.461416 26 C 9.048743 10.088816 10.430397 9.805598 8.779356 27 C 10.275358 11.253232 11.503362 10.835431 9.863217 28 C 10.512875 11.390701 11.470437 10.711318 9.816813 29 C 9.563080 10.378017 10.344481 9.516560 8.661264 30 C 8.235262 9.107339 9.142953 8.332721 7.410638 31 C 11.874683 12.704811 12.722645 11.944647 11.101134 32 H 5.080574 5.342144 5.606371 5.494554 5.187973 33 H 4.342703 5.493368 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577653 9.255140 8.855636 7.743025 38 H 9.095114 10.202212 10.681313 10.143344 9.077810 39 H 11.158337 12.159851 12.469862 11.843456 10.861274 40 H 9.973825 10.692079 10.518530 9.628864 8.861474 41 H 7.565664 8.370781 8.294154 7.412839 6.527036 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901322 4.644150 6.322354 6.649232 8.022106 35 H 6.056277 7.133890 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765434 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561568 13.811928 14.033679 13.027206 11.697747 33 H 9.555844 10.908425 11.468521 10.769624 9.398357 34 H 9.038778 10.321382 10.698954 9.861158 8.512348 35 H 11.270728 12.297685 12.211105 11.068550 9.921862 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488958 9.597127 8.568686 7.281095 43 H 7.718109 8.967582 9.323444 8.503236 7.176470 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088312 5.278543 3.877395 0.000000 35 H 13.419808 6.261018 7.391812 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263584 7.076420 10.179766 38 H 4.588183 12.562391 9.287643 8.956620 11.550610 39 H 2.678195 14.696085 11.626626 11.137063 13.265667 40 H 2.681361 13.367240 11.395946 10.372164 11.184405 41 H 4.606064 10.951509 8.968741 7.955455 9.059521 42 H 10.921237 4.594084 3.848875 4.532202 6.157657 43 H 10.699451 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516259 10.423533 8.900887 43 H 3.316839 6.057359 7.686102 9.792419 9.029850 41 42 43 41 H 0.000000 42 H 6.538365 0.000000 43 H 6.659976 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698545769 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.64D-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 0.000000183 -0.000000064 -0.000000208 2 9 -0.000000532 0.000000254 0.000000269 3 9 -0.000000239 0.000000175 0.000000110 4 8 -0.000000216 0.000000141 -0.000000153 5 1 -0.000000048 0.000000103 -0.000000055 6 7 -0.000000512 0.000000387 -0.000000367 7 7 -0.000000459 0.000000303 -0.000000230 8 7 -0.000000365 0.000000299 -0.000000252 9 7 0.000000183 -0.000000120 0.000000020 10 7 0.000000847 -0.000000573 0.000000337 11 6 -0.000000517 0.000000414 -0.000000349 12 6 -0.000000312 0.000000292 -0.000000376 13 6 -0.000000189 0.000000191 -0.000000261 14 6 -0.000000088 0.000000030 -0.000000014 15 6 -0.000000369 0.000000296 0.000000001 16 6 -0.000000398 0.000000181 0.000000081 17 6 -0.000000477 0.000000155 0.000000184 18 6 -0.000000533 0.000000229 0.000000290 19 6 -0.000000406 0.000000141 0.000000268 20 6 -0.000000454 0.000000098 0.000000053 21 6 -0.000000068 0.000000046 -0.000000004 22 6 0.000000077 -0.000000001 -0.000000062 23 6 0.000000289 -0.000000171 0.000000003 24 6 0.000000305 -0.000000145 -0.000000044 25 6 0.000000432 -0.000000275 0.000000101 26 6 0.000000553 -0.000000340 0.000000080 27 6 0.000000686 -0.000000412 0.000000119 28 6 0.000000641 -0.000000400 0.000000230 29 6 0.000000502 -0.000000379 0.000000223 30 6 0.000000396 -0.000000238 0.000000190 31 6 0.000000794 -0.000000544 0.000000184 32 1 -0.000000654 0.000000469 -0.000000310 33 1 -0.000000260 0.000000284 -0.000000416 34 1 -0.000000327 0.000000204 0.000000033 35 1 -0.000000606 0.000000218 0.000000390 36 1 -0.000000055 0.000000006 0.000000020 37 1 0.000000396 -0.000000203 -0.000000096 38 1 0.000000595 -0.000000314 -0.000000030 39 1 0.000000785 -0.000000453 0.000000067 40 1 0.000000497 -0.000000393 0.000000295 41 1 0.000000294 -0.000000241 0.000000191 42 1 -0.000000225 0.000000168 -0.000000191 43 1 -0.000000146 0.000000179 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000847 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 Search for a local minimum. Step number 94 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 94 DE= 4.23D-11 DEPred=-5.05D-12 R=-8.38D+00 Trust test=-8.38D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00369 0.00471 0.00522 0.00893 Eigenvalues --- 0.01220 0.01475 0.01486 0.01624 0.01738 Eigenvalues --- 0.01759 0.01802 0.01953 0.01982 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02169 0.02237 Eigenvalues --- 0.02263 0.02306 0.02331 0.02421 0.02444 Eigenvalues --- 0.02515 0.03739 0.04601 0.04837 0.05513 Eigenvalues --- 0.05670 0.06298 0.06517 0.07158 0.07698 Eigenvalues --- 0.07892 0.08003 0.09501 0.12684 0.13184 Eigenvalues --- 0.15370 0.15492 0.15741 0.15920 0.15990 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16121 Eigenvalues --- 0.16283 0.17212 0.19207 0.19771 0.22036 Eigenvalues --- 0.22766 0.22873 0.23050 0.23425 0.23787 Eigenvalues --- 0.23958 0.24299 0.24508 0.24581 0.24903 Eigenvalues --- 0.25070 0.25121 0.25357 0.25759 0.25823 Eigenvalues --- 0.26295 0.27823 0.31303 0.32812 0.33703 Eigenvalues --- 0.34402 0.34678 0.35028 0.35146 0.35307 Eigenvalues --- 0.35383 0.35407 0.35473 0.35574 0.35694 Eigenvalues --- 0.35958 0.35973 0.36398 0.36863 0.38750 Eigenvalues --- 0.39216 0.39695 0.40504 0.41392 0.41922 Eigenvalues --- 0.42624 0.43091 0.44151 0.44371 0.44941 Eigenvalues --- 0.45154 0.45859 0.46059 0.46129 0.48147 Eigenvalues --- 0.48809 0.49709 0.50671 0.50802 0.51200 Eigenvalues --- 0.52287 0.53197 0.53652 0.54834 0.55131 Eigenvalues --- 0.58767 0.64787 1.25584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.31744501D-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= 6.78051907D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004241 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61984 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 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0.06741 0.00000 0.00000 0.00007 0.00007 0.06748 D82 -3.07440 0.00000 0.00000 0.00007 0.00007 -3.07433 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.141235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176965 5.324019 7.730574 2 9 0 -0.344250 7.440169 1.384531 3 9 0 2.915360 10.184018 4.809392 4 8 0 2.686177 5.923225 5.016098 5 1 0 1.735401 5.738941 4.989465 6 7 0 5.236103 6.059175 1.637513 7 7 0 4.965887 8.136655 2.516514 8 7 0 4.761265 7.181190 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067844 9.174040 15.990754 11 6 0 5.245782 7.410726 1.445529 12 6 0 4.924325 5.954568 2.918373 13 6 0 4.394758 7.545813 4.820639 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988130 8.114306 4.089122 16 6 0 1.182032 7.417231 3.178969 17 6 0 0.432392 8.130347 2.249842 18 6 0 0.407841 9.530797 2.237801 19 6 0 1.238052 10.189719 3.119848 20 6 0 2.024343 9.510132 4.007809 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183977 7.111989 7.598933 23 6 0 1.745896 5.482403 9.372282 24 6 0 1.628201 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077595 6.425057 12.172566 27 6 0 0.734555 6.900030 13.431559 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762297 9.173456 12.570013 30 6 0 1.104858 8.688510 11.315132 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470914 7.871220 0.493524 33 1 0 4.804859 5.041980 3.483010 34 1 0 1.166298 6.335721 3.134645 35 1 0 -0.299546 10.040795 1.586728 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592142 4.604222 9.982734 38 1 0 1.201910 5.356309 12.037519 39 1 0 0.591786 6.210783 14.256206 40 1 0 0.638791 10.238797 12.729901 41 1 0 1.251145 9.371922 10.487400 42 1 0 4.648198 8.594781 4.955049 43 1 0 4.966103 6.936339 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496074 4.602547 0.968837 0.000000 6 N 6.857417 5.754259 5.697455 4.235026 4.857268 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520248 3.771519 2.878517 3.681245 9 N 2.616288 7.703124 4.777766 4.227816 4.255529 10 N 9.385755 14.711372 11.616472 11.772659 11.665331 11 C 7.298888 5.590443 4.943439 4.638233 5.260905 12 C 5.576994 5.684855 5.049766 3.067693 3.808564 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852295 2.900119 2.407689 2.686368 22 C 1.792823 6.717026 4.213529 2.887283 2.982584 23 C 1.704732 8.485619 6.655284 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933669 4.883936 25 C 4.012792 9.845781 7.107446 6.396317 6.323454 26 C 4.706611 10.928577 8.468973 7.352170 7.245716 27 C 6.088151 12.107290 9.480625 8.693846 8.580138 28 C 6.798244 12.317184 9.330748 9.185171 9.089407 29 C 6.343470 11.372939 8.116905 8.445527 8.378993 30 C 5.031726 10.113116 6.916583 7.058696 7.007967 31 C 8.225623 13.629198 10.574160 10.612582 10.509747 32 H 8.349444 5.898800 5.523278 5.657130 6.222070 33 H 5.002716 6.055432 5.636492 2.759667 3.489518 34 H 4.813268 2.562121 4.546799 2.453579 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386185 3.645648 37 H 2.435642 9.258580 7.723244 5.253965 5.122582 38 H 4.416056 10.964454 8.859374 7.198943 7.078565 39 H 6.773700 12.964088 10.508467 9.478858 9.348956 40 H 7.177345 11.726727 8.241373 9.072965 9.020288 41 H 4.984249 9.441355 5.972343 6.624799 6.607597 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904142 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421157 13.568989 7.627488 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689113 12.124311 16 C 4.544876 3.908194 3.598613 5.629371 12.991936 17 C 5.266910 4.541336 4.596012 6.678354 13.789568 18 C 5.977008 4.774631 5.097619 6.925941 13.765801 19 C 5.936592 4.298353 4.645999 6.192458 12.976794 20 C 5.276629 3.572545 3.634058 5.083587 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792433 24 C 8.911347 8.073188 7.028852 1.348192 6.880465 25 C 10.334494 9.380523 8.392554 2.446184 5.404388 26 C 11.332007 10.549299 9.482354 3.731144 4.842262 27 C 12.651896 11.771645 10.750395 4.874950 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216105 10.946139 10.139631 4.228819 3.520029 30 C 10.846054 9.624332 8.787649 2.840787 4.844833 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019284 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345250 4.249980 3.708040 5.831787 13.223414 35 H 6.819039 5.675830 6.109614 7.846295 14.431941 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221607 8.922145 7.689549 3.348689 7.728849 38 H 11.177157 10.608835 9.457283 4.089595 5.640516 39 H 13.447084 12.675255 11.606769 5.838268 3.496379 40 H 12.713991 11.289643 10.589205 4.865105 3.502314 41 H 10.255470 8.880327 8.148361 2.475504 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015131 43 H 3.994596 3.239327 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341168 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455277 22 C 6.879555 5.545880 3.576965 2.583063 3.655376 23 C 8.876995 7.209597 5.656111 4.771183 5.907400 24 C 9.076755 7.634822 5.698003 4.821300 5.816439 25 C 10.440075 9.061151 7.016733 6.190188 7.090647 26 C 11.550526 10.032885 8.143126 7.334169 8.308111 27 C 12.817055 11.356723 9.378810 8.593871 9.504054 28 C 13.086505 11.800912 9.638316 8.875975 9.655151 29 C 12.122829 10.992628 8.711877 7.961548 8.634233 30 C 10.779102 9.621243 7.369372 6.586031 7.302404 31 C 14.461245 13.210604 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211949 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926668 6.569234 5.719339 6.871110 38 H 11.522317 9.867781 8.189723 7.385167 8.449953 39 H 13.682579 12.140140 10.260352 9.483562 10.437565 40 H 12.512370 11.531977 9.160561 8.449958 8.999847 41 H 10.077641 9.080789 6.732693 5.969648 6.562218 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143862 5.516285 4.321197 23 C 6.512959 7.711423 8.311481 7.842810 6.713993 24 C 6.612312 7.705749 8.076702 7.444531 6.350606 25 C 7.919046 8.924044 9.173565 8.481153 7.461419 26 C 9.048762 10.088842 10.430424 9.805617 8.779366 27 C 10.275375 11.253256 11.503387 10.835449 9.863227 28 C 10.512877 11.390704 11.470441 10.711324 9.816817 29 C 9.563065 10.377997 10.344464 9.516551 8.661261 30 C 8.235245 9.107318 9.142933 8.332710 7.410633 31 C 11.874684 12.704813 12.722650 11.944653 11.101138 32 H 5.080574 5.342144 5.606372 5.494555 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255145 8.855640 7.743027 38 H 9.095147 10.202257 10.681356 10.143373 9.077823 39 H 11.158364 12.159889 12.469899 11.843481 10.861287 40 H 9.973798 10.692044 10.518497 9.628844 8.861467 41 H 7.565630 8.370736 8.294111 7.412812 6.527023 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052623 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566188 4.981648 3.770207 2.428846 30 C 5.122527 4.178522 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642777 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420406 33 H 4.680933 5.300451 6.650921 7.248796 8.696734 34 H 3.901321 4.644150 6.322357 6.649234 8.022108 35 H 6.056277 7.133891 9.250818 8.982451 10.017721 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510224 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071018 4.664931 3.412207 40 H 6.967259 6.204140 5.926430 4.637627 3.412122 41 H 4.487506 3.784271 4.076349 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765434 3.474370 5.223345 5.385116 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420569 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561554 13.811917 14.033680 13.027220 11.697760 33 H 9.555824 10.908407 11.468517 10.769633 9.398367 34 H 9.038797 10.321399 10.698954 9.861141 8.512329 35 H 11.270761 12.297715 12.211110 11.068529 9.921838 36 H 6.274912 7.346564 7.334564 6.233378 4.932627 37 H 2.894057 4.230908 5.283689 5.316065 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339631 9.488941 9.597129 8.568708 7.281119 43 H 7.718078 8.967556 9.323441 8.503257 7.176494 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088312 5.278542 3.877403 0.000000 35 H 13.419813 6.261019 7.391819 4.274613 0.000000 36 H 8.653610 6.856085 5.465400 4.526666 5.863208 37 H 6.619137 10.759333 7.263579 7.076422 10.179771 38 H 4.588183 12.562364 9.287608 8.956655 11.550663 39 H 2.678195 14.696065 11.626600 11.137090 13.265713 40 H 2.681361 13.367264 11.395965 10.372135 11.184364 41 H 4.606064 10.951534 8.968765 7.955420 9.059470 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699449 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633431 2.222624 0.000000 39 H 8.349003 4.673790 2.454577 0.000000 40 H 6.552199 6.340681 4.963384 4.307750 0.000000 41 H 4.119621 4.806446 4.304700 4.963008 2.480980 42 H 2.700738 7.109265 8.516219 10.423504 8.900924 43 H 3.316838 6.057356 7.686047 9.792379 9.029888 41 42 43 41 H 0.000000 42 H 6.538411 0.000000 43 H 6.660024 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697326673 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000058 0.000034 -0.000019 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.62D-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 0.000000143 -0.000000037 -0.000000101 2 9 -0.000000562 0.000000212 0.000000216 3 9 -0.000000284 0.000000142 0.000000087 4 8 -0.000000134 0.000000127 -0.000000138 5 1 -0.000000144 0.000000089 -0.000000066 6 7 -0.000000455 0.000000409 -0.000000430 7 7 -0.000000452 0.000000326 -0.000000253 8 7 -0.000000312 0.000000286 -0.000000303 9 7 0.000000178 -0.000000090 0.000000015 10 7 0.000000871 -0.000000577 0.000000318 11 6 -0.000000558 0.000000394 -0.000000313 12 6 -0.000000365 0.000000325 -0.000000355 13 6 -0.000000254 0.000000177 -0.000000209 14 6 -0.000000198 0.000000211 -0.000000133 15 6 -0.000000275 0.000000049 0.000000075 16 6 -0.000000319 0.000000205 0.000000127 17 6 -0.000000474 0.000000267 0.000000218 18 6 -0.000000519 0.000000233 0.000000301 19 6 -0.000000512 0.000000159 0.000000196 20 6 -0.000000336 0.000000154 0.000000117 21 6 -0.000000039 0.000000020 -0.000000077 22 6 0.000000075 -0.000000054 0.000000000 23 6 0.000000325 -0.000000157 -0.000000110 24 6 0.000000311 -0.000000201 0.000000068 25 6 0.000000418 -0.000000251 0.000000065 26 6 0.000000563 -0.000000341 0.000000010 27 6 0.000000652 -0.000000397 0.000000119 28 6 0.000000656 -0.000000438 0.000000207 29 6 0.000000530 -0.000000347 0.000000256 30 6 0.000000429 -0.000000311 0.000000143 31 6 0.000000748 -0.000000514 0.000000261 32 1 -0.000000651 0.000000459 -0.000000309 33 1 -0.000000266 0.000000267 -0.000000395 34 1 -0.000000352 0.000000178 0.000000030 35 1 -0.000000601 0.000000208 0.000000397 36 1 -0.000000077 0.000000042 0.000000050 37 1 0.000000405 -0.000000192 -0.000000120 38 1 0.000000564 -0.000000320 -0.000000031 39 1 0.000000770 -0.000000467 0.000000079 40 1 0.000000509 -0.000000368 0.000000305 41 1 0.000000314 -0.000000222 0.000000188 42 1 -0.000000220 0.000000185 -0.000000196 43 1 -0.000000103 0.000000159 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000871 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000019 Search for a local minimum. Step number 95 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 95 DE= -4.32D-11 DEPred=-7.14D-12 R= 6.05D+00 Trust test= 6.05D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00378 0.00465 0.00522 0.00897 Eigenvalues --- 0.01224 0.01475 0.01484 0.01624 0.01738 Eigenvalues --- 0.01759 0.01801 0.01953 0.01991 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02161 0.02169 0.02232 Eigenvalues --- 0.02255 0.02305 0.02322 0.02421 0.02445 Eigenvalues --- 0.02515 0.03735 0.04604 0.04835 0.05513 Eigenvalues --- 0.05672 0.06315 0.06523 0.07178 0.07704 Eigenvalues --- 0.07897 0.08003 0.09504 0.12683 0.13197 Eigenvalues --- 0.15371 0.15466 0.15743 0.15923 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16120 Eigenvalues --- 0.16281 0.17183 0.19201 0.19751 0.22039 Eigenvalues --- 0.22769 0.22892 0.23053 0.23414 0.23785 Eigenvalues --- 0.23953 0.24300 0.24504 0.24577 0.24903 Eigenvalues --- 0.25071 0.25123 0.25362 0.25751 0.25818 Eigenvalues --- 0.26311 0.27825 0.31303 0.32814 0.33712 Eigenvalues --- 0.34400 0.34693 0.35030 0.35144 0.35309 Eigenvalues --- 0.35384 0.35407 0.35474 0.35574 0.35689 Eigenvalues --- 0.35959 0.35973 0.36411 0.36881 0.38755 Eigenvalues --- 0.39230 0.39701 0.40497 0.41385 0.41922 Eigenvalues --- 0.42631 0.43061 0.44157 0.44361 0.44942 Eigenvalues --- 0.45153 0.45861 0.46059 0.46121 0.48170 Eigenvalues --- 0.48812 0.49728 0.50675 0.50814 0.51187 Eigenvalues --- 0.52285 0.53213 0.53649 0.54840 0.55156 Eigenvalues --- 0.58788 0.64817 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.80397039D-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: 0.39705 0.60295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002580 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 3.38794 -0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 -0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R34 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 -0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 -0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R42 2.65578 0.00000 -0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 -0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 0.00000 -0.00000 0.00000 -0.00000 1.90175 A3 1.78872 -0.00000 -0.00000 0.00000 -0.00000 1.78872 A4 1.78426 0.00000 -0.00000 0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 0.00000 1.91099 A6 2.10967 0.00000 -0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 -0.00000 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D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.078366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176977 5.324019 7.730577 2 9 0 -0.344253 7.440149 1.384536 3 9 0 2.915347 10.184018 4.809390 4 8 0 2.686188 5.923225 5.016101 5 1 0 1.735412 5.738935 4.989467 6 7 0 5.236108 6.059187 1.637511 7 7 0 4.965882 8.136666 2.516511 8 7 0 4.761266 7.181200 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245779 7.410738 1.445526 12 6 0 4.924332 5.954579 2.918371 13 6 0 4.394760 7.545821 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988128 8.114300 4.089123 16 6 0 1.182032 7.417220 3.178972 17 6 0 0.432387 8.130332 2.249846 18 6 0 0.407827 9.530782 2.237804 19 6 0 1.238036 10.189709 3.119849 20 6 0 2.024333 9.510126 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745905 5.482402 9.372284 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077549 6.425054 12.172555 27 6 0 0.734509 6.900028 13.431548 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762342 9.173460 12.570022 30 6 0 1.104903 8.688513 11.315141 31 6 0 0.219765 8.774274 14.936544 32 1 0 5.470908 7.871233 0.493521 33 1 0 4.804871 5.041991 3.483009 34 1 0 1.166304 6.335711 3.134649 35 1 0 -0.299564 10.040775 1.586732 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592158 4.604221 9.982736 38 1 0 1.201824 5.356302 12.037500 39 1 0 0.591704 6.210779 14.256186 40 1 0 0.638871 10.238804 12.729918 41 1 0 1.251224 9.371927 10.487417 42 1 0 4.648194 8.594791 4.955047 43 1 0 4.966109 6.936351 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754257 5.697453 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576997 5.684853 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928554 8.468974 7.352169 7.245709 27 C 6.088152 12.107269 9.480626 8.693845 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343471 11.372951 8.116901 8.445528 8.378999 30 C 5.031726 10.113130 6.916578 7.058697 7.007974 31 C 8.225624 13.629194 10.574157 10.612583 10.509747 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002719 6.055430 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258576 7.723243 5.253965 5.122581 38 H 4.416057 10.964416 8.859379 7.198944 7.078551 39 H 6.773701 12.964056 10.508469 9.478857 9.348946 40 H 7.177346 11.726751 8.241366 9.072966 9.020299 41 H 4.984250 9.441385 5.972336 6.624800 6.607610 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266909 4.541336 4.596012 6.678351 13.789564 18 C 5.977007 4.774631 5.097619 6.925938 13.765795 19 C 5.936591 4.298353 4.645999 6.192456 12.976789 20 C 5.276627 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792434 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404388 26 C 11.332018 10.549310 9.482366 3.731145 4.842262 27 C 12.651906 11.771653 10.750406 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216099 10.946130 10.139623 4.228817 3.520029 30 C 10.846048 9.624323 8.787641 2.840785 4.844833 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675830 6.109614 7.846291 14.431934 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177176 10.608854 9.457304 4.089598 5.640516 39 H 13.447098 12.675269 11.606785 5.838269 3.496379 40 H 12.713980 11.289627 10.589190 4.865103 3.502314 41 H 10.255456 8.880309 8.148343 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550536 10.032897 8.143139 7.334171 8.308104 27 C 12.817063 11.356733 9.378821 8.593872 9.504048 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122822 10.992621 8.711868 7.961546 8.634235 30 C 10.779095 9.621237 7.369362 6.586029 7.302407 31 C 14.461245 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926671 6.569236 5.719339 6.871109 38 H 11.522335 9.867802 8.189747 7.385171 8.449943 39 H 13.682593 12.140155 10.260369 9.483564 10.437556 40 H 12.512356 11.531965 9.160545 8.449954 8.999853 41 H 10.077625 9.080774 6.732672 5.969644 6.562227 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705744 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048749 10.088824 10.430406 9.805604 8.779359 27 C 10.275363 11.253239 11.503369 10.835436 9.863220 28 C 10.512874 11.390699 11.470436 10.711318 9.816814 29 C 9.563072 10.378006 10.344471 9.516554 8.661261 30 C 8.235253 9.107328 9.142942 8.332714 7.410635 31 C 11.874681 12.704809 12.722644 11.944647 11.101134 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577653 9.255140 8.855637 7.743025 38 H 9.095125 10.202228 10.681328 10.143354 9.077814 39 H 11.158346 12.159863 12.469874 11.843464 10.861278 40 H 9.973812 10.692062 10.518514 9.628854 8.861470 41 H 7.565649 8.370760 8.294135 7.412826 6.527029 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420407 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017714 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943609 38 H 6.239169 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561563 13.811924 14.033680 13.027212 11.697753 33 H 9.555837 10.908418 11.468520 10.769628 9.398361 34 H 9.038783 10.321387 10.698952 9.861149 8.512338 35 H 11.270738 12.297694 12.211103 11.068538 9.921849 36 H 6.274914 7.346565 7.334562 6.233374 4.932623 37 H 2.894057 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339646 9.488953 9.597130 8.568696 7.281106 43 H 7.718098 8.967573 9.323444 8.503245 7.176481 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419806 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759335 7.263583 7.076419 10.179766 38 H 4.588183 12.562381 9.287630 8.956632 11.550628 39 H 2.678195 14.696078 11.626616 11.137072 13.265682 40 H 2.681361 13.367250 11.395954 10.372150 11.184385 41 H 4.606064 10.951519 8.968751 7.955439 9.059498 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516245 10.423523 8.900903 43 H 3.316838 6.057359 7.686082 9.792405 9.029866 41 42 43 41 H 0.000000 42 H 6.538384 0.000000 43 H 6.659996 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698106271 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000035 -0.000020 0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2891. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000000147 -0.000000033 -0.000000114 2 9 -0.000000557 0.000000224 0.000000230 3 9 -0.000000345 0.000000099 0.000000028 4 8 -0.000000146 0.000000099 -0.000000149 5 1 -0.000000122 0.000000106 -0.000000062 6 7 -0.000000483 0.000000377 -0.000000365 7 7 -0.000000455 0.000000365 -0.000000254 8 7 -0.000000329 0.000000246 -0.000000296 9 7 0.000000176 -0.000000141 0.000000061 10 7 0.000000858 -0.000000580 0.000000317 11 6 -0.000000544 0.000000408 -0.000000319 12 6 -0.000000351 0.000000299 -0.000000377 13 6 -0.000000186 0.000000195 -0.000000215 14 6 -0.000000187 0.000000088 -0.000000054 15 6 -0.000000279 0.000000224 0.000000056 16 6 -0.000000384 0.000000155 0.000000071 17 6 -0.000000508 0.000000128 0.000000191 18 6 -0.000000552 0.000000192 0.000000246 19 6 -0.000000384 0.000000274 0.000000330 20 6 -0.000000291 0.000000185 0.000000158 21 6 -0.000000061 0.000000046 0.000000012 22 6 0.000000091 -0.000000046 -0.000000047 23 6 0.000000313 -0.000000129 -0.000000090 24 6 0.000000313 -0.000000169 0.000000001 25 6 0.000000430 -0.000000266 0.000000063 26 6 0.000000567 -0.000000327 0.000000044 27 6 0.000000679 -0.000000406 0.000000099 28 6 0.000000655 -0.000000427 0.000000183 29 6 0.000000514 -0.000000372 0.000000227 30 6 0.000000398 -0.000000281 0.000000181 31 6 0.000000770 -0.000000517 0.000000252 32 1 -0.000000650 0.000000467 -0.000000320 33 1 -0.000000263 0.000000288 -0.000000415 34 1 -0.000000340 0.000000172 0.000000028 35 1 -0.000000636 0.000000245 0.000000357 36 1 -0.000000071 0.000000021 0.000000032 37 1 0.000000403 -0.000000178 -0.000000120 38 1 0.000000587 -0.000000311 -0.000000028 39 1 0.000000784 -0.000000461 0.000000077 40 1 0.000000496 -0.000000383 0.000000299 41 1 0.000000297 -0.000000234 0.000000195 42 1 -0.000000230 0.000000192 -0.000000193 43 1 -0.000000125 0.000000168 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000327 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 0.000000017 Search for a local minimum. Step number 96 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 96 DE= -9.55D-12 DEPred=-1.08D-11 R= 8.86D-01 Trust test= 8.86D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00374 0.00471 0.00521 0.00892 Eigenvalues --- 0.01219 0.01475 0.01487 0.01624 0.01738 Eigenvalues --- 0.01759 0.01804 0.01953 0.01978 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02169 0.02238 Eigenvalues --- 0.02264 0.02308 0.02331 0.02421 0.02444 Eigenvalues --- 0.02515 0.03738 0.04602 0.04838 0.05513 Eigenvalues --- 0.05670 0.06291 0.06524 0.07154 0.07695 Eigenvalues --- 0.07894 0.08003 0.09501 0.12683 0.13192 Eigenvalues --- 0.15351 0.15488 0.15745 0.15919 0.15990 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16120 Eigenvalues --- 0.16283 0.17211 0.19205 0.19790 0.22036 Eigenvalues --- 0.22771 0.22867 0.23051 0.23427 0.23790 Eigenvalues --- 0.23956 0.24300 0.24509 0.24578 0.24903 Eigenvalues --- 0.25070 0.25127 0.25358 0.25760 0.25822 Eigenvalues --- 0.26289 0.27815 0.31309 0.32796 0.33702 Eigenvalues --- 0.34404 0.34676 0.35025 0.35144 0.35306 Eigenvalues --- 0.35383 0.35407 0.35473 0.35574 0.35691 Eigenvalues --- 0.35958 0.35976 0.36420 0.36868 0.38757 Eigenvalues --- 0.39208 0.39697 0.40509 0.41376 0.41922 Eigenvalues --- 0.42641 0.43154 0.44146 0.44373 0.44941 Eigenvalues --- 0.45153 0.45862 0.46062 0.46139 0.48159 Eigenvalues --- 0.48814 0.49684 0.50666 0.50782 0.51192 Eigenvalues --- 0.52285 0.53184 0.53669 0.54833 0.55143 Eigenvalues --- 0.58762 0.64790 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.65484279D-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: 0.72512 0.27488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000736 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 -0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 -0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 -0.00000 0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61984 R32 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 -0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 -0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 -0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 -0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 -0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 -0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.54984 -0.00000 -0.00000 -0.00000 -0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 -0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 -0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 -0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 -0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 -0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 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0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 -0.00000 0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 -0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.305879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176974 5.324019 7.730576 2 9 0 -0.344252 7.440154 1.384533 3 9 0 2.915351 10.184018 4.809390 4 8 0 2.686184 5.923225 5.016100 5 1 0 1.735408 5.738937 4.989467 6 7 0 5.236107 6.059183 1.637512 7 7 0 4.965884 8.136663 2.516512 8 7 0 4.761266 7.181197 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990753 11 6 0 5.245781 7.410734 1.445527 12 6 0 4.924330 5.954576 2.918372 13 6 0 4.394759 7.545819 4.820638 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988128 8.114302 4.089122 16 6 0 1.182032 7.417223 3.178970 17 6 0 0.432388 8.130336 2.249844 18 6 0 0.407831 9.530786 2.237802 19 6 0 1.238041 10.189712 3.119848 20 6 0 2.024335 9.510128 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077562 6.425055 12.172558 27 6 0 0.734522 6.900028 13.431551 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762330 9.173459 12.570019 30 6 0 1.104890 8.688512 11.315139 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470910 7.871229 0.493523 33 1 0 4.804867 5.041988 3.483010 34 1 0 1.166302 6.335714 3.134648 35 1 0 -0.299559 10.040780 1.586729 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592154 4.604221 9.982736 38 1 0 1.201849 5.356304 12.037505 39 1 0 0.591727 6.210780 14.256192 40 1 0 0.638849 10.238802 12.729913 41 1 0 1.251202 9.371925 10.487412 42 1 0 4.648194 8.594788 4.955048 43 1 0 4.966107 6.936348 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754257 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722347 8 N 5.319718 5.520248 3.771518 2.878517 3.681245 9 N 2.616287 7.703123 4.777766 4.227816 4.255529 10 N 9.385756 14.711371 11.616470 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576995 5.684853 5.049765 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853065 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883936 25 C 4.012792 9.845779 7.107445 6.396317 6.323454 26 C 4.706612 10.928562 8.468974 7.352169 7.245711 27 C 6.088151 12.107276 9.480626 8.693845 8.580134 28 C 6.798244 12.317182 9.330747 9.185171 9.089407 29 C 6.343470 11.372949 8.116902 8.445528 8.378998 30 C 5.031726 10.113127 6.916580 7.058696 7.007972 31 C 8.225624 13.629196 10.574158 10.612582 10.509747 32 H 8.349445 5.898800 5.523277 5.657131 6.222070 33 H 5.002718 6.055430 5.636491 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253964 5.122581 38 H 4.416056 10.964428 8.859377 7.198943 7.078555 39 H 6.773700 12.964066 10.508469 9.478857 9.348949 40 H 7.177346 11.726746 8.241368 9.072966 9.020296 41 H 4.984250 9.441378 5.972338 6.624800 6.607607 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062642 15.585488 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124310 16 C 4.544875 3.908194 3.598613 5.629370 12.991935 17 C 5.266909 4.541336 4.596012 6.678352 13.789566 18 C 5.977007 4.774631 5.097619 6.925940 13.765798 19 C 5.936591 4.298353 4.645999 6.192457 12.976791 20 C 5.276628 3.572545 3.634058 5.083586 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869693 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911349 8.073189 7.028853 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332014 10.549306 9.482362 3.731145 4.842262 27 C 12.651902 11.771650 10.750402 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216100 10.946133 10.139625 4.228817 3.520029 30 C 10.846049 9.624325 8.787643 2.840786 4.844833 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602573 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223414 35 H 6.819038 5.675830 6.109614 7.846293 14.431938 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348689 7.728851 38 H 11.177170 10.608848 9.457297 4.089597 5.640516 39 H 13.447093 12.675265 11.606780 5.838269 3.496379 40 H 12.713983 11.289632 10.589194 4.865104 3.502314 41 H 10.255460 8.880314 8.148348 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828361 2.578790 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209599 5.656112 4.771183 5.907399 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016734 6.190188 7.090646 26 C 11.550532 10.032893 8.143135 7.334170 8.308106 27 C 12.817060 11.356729 9.378817 8.593872 9.504050 28 C 13.086505 11.800913 9.638316 8.875975 9.655150 29 C 12.122824 10.992623 8.711870 7.961547 8.634235 30 C 10.779097 9.621238 7.369364 6.586030 7.302407 31 C 14.461245 13.210605 11.012322 10.272372 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926670 6.569235 5.719339 6.871109 38 H 11.522329 9.867796 8.189739 7.385170 8.449946 39 H 13.682589 12.140150 10.260364 9.483564 10.437559 40 H 12.512360 11.531968 9.160549 8.449955 8.999852 41 H 10.077629 9.080778 6.732678 5.969645 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542373 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842807 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048753 10.088830 10.430412 9.805608 8.779361 27 C 10.275367 11.253245 11.503375 10.835440 9.863222 28 C 10.512875 11.390702 11.470438 10.711321 9.816815 29 C 9.563071 10.378005 10.344471 9.516554 8.661262 30 C 8.235251 9.107326 9.142941 8.332714 7.410635 31 C 11.874682 12.704811 12.722647 11.944650 11.101136 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373765 8.577654 9.255142 8.855638 7.743026 38 H 9.095132 10.202237 10.681337 10.143360 9.077817 39 H 11.158351 12.159871 12.469882 11.843470 10.861281 40 H 9.973809 10.692058 10.518510 9.628852 8.861470 41 H 7.565644 8.370755 8.294129 7.412823 6.527028 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644150 6.322355 6.649232 8.022106 35 H 6.056277 7.133890 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873184 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133695 5.936092 7.128257 43 H 2.765434 3.474372 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811922 14.033680 13.027214 11.697755 33 H 9.555832 10.908414 11.468518 10.769629 9.398363 34 H 9.038788 10.321391 10.698953 9.861148 8.512336 35 H 11.270746 12.297701 12.211107 11.068537 9.921848 36 H 6.274913 7.346565 7.334563 6.233375 4.932624 37 H 2.894057 4.230909 5.283690 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339641 9.488949 9.597129 8.568699 7.281109 43 H 7.718092 8.967568 9.323442 8.503248 7.176484 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278542 3.877401 0.000000 35 H 13.419810 6.261020 7.391818 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619138 10.759334 7.263581 7.076420 10.179768 38 H 4.588183 12.562375 9.287623 8.956639 11.550639 39 H 2.678195 14.696074 11.626611 11.137077 13.265692 40 H 2.681361 13.367254 11.395956 10.372147 11.184381 41 H 4.606064 10.951523 8.968754 7.955434 9.059491 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699450 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119616 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516237 10.423517 8.900908 43 H 3.316838 6.057357 7.686071 9.792397 9.029872 41 42 43 41 H 0.000000 42 H 6.538391 0.000000 43 H 6.660003 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697989030 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 494. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.14D-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 0.000000149 -0.000000057 -0.000000111 2 9 -0.000000540 0.000000242 0.000000255 3 9 -0.000000249 0.000000177 0.000000105 4 8 -0.000000126 0.000000135 -0.000000143 5 1 -0.000000149 0.000000087 -0.000000062 6 7 -0.000000479 0.000000410 -0.000000408 7 7 -0.000000456 0.000000323 -0.000000253 8 7 -0.000000338 0.000000290 -0.000000259 9 7 0.000000175 -0.000000098 0.000000052 10 7 0.000000861 -0.000000583 0.000000306 11 6 -0.000000538 0.000000389 -0.000000324 12 6 -0.000000343 0.000000316 -0.000000378 13 6 -0.000000222 0.000000179 -0.000000235 14 6 -0.000000154 0.000000143 -0.000000122 15 6 -0.000000305 0.000000091 0.000000052 16 6 -0.000000363 0.000000193 0.000000094 17 6 -0.000000468 0.000000265 0.000000206 18 6 -0.000000519 0.000000206 0.000000310 19 6 -0.000000520 0.000000157 0.000000167 20 6 -0.000000386 0.000000139 0.000000102 21 6 -0.000000043 0.000000033 -0.000000051 22 6 0.000000076 -0.000000054 -0.000000006 23 6 0.000000310 -0.000000148 -0.000000074 24 6 0.000000308 -0.000000203 0.000000006 25 6 0.000000429 -0.000000271 0.000000076 26 6 0.000000564 -0.000000330 0.000000027 27 6 0.000000675 -0.000000438 0.000000097 28 6 0.000000651 -0.000000433 0.000000206 29 6 0.000000522 -0.000000343 0.000000215 30 6 0.000000415 -0.000000292 0.000000152 31 6 0.000000756 -0.000000498 0.000000299 32 1 -0.000000652 0.000000463 -0.000000311 33 1 -0.000000265 0.000000265 -0.000000400 34 1 -0.000000338 0.000000185 0.000000030 35 1 -0.000000588 0.000000209 0.000000404 36 1 -0.000000074 0.000000048 0.000000042 37 1 0.000000403 -0.000000181 -0.000000119 38 1 0.000000576 -0.000000314 -0.000000028 39 1 0.000000772 -0.000000464 0.000000085 40 1 0.000000503 -0.000000364 0.000000307 41 1 0.000000307 -0.000000226 0.000000192 42 1 -0.000000223 0.000000192 -0.000000190 43 1 -0.000000114 0.000000161 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000013 Search for a local minimum. Step number 97 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 97 DE= 2.73D-12 DEPred=-1.31D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00368 0.00469 0.00522 0.00896 Eigenvalues --- 0.01223 0.01475 0.01486 0.01624 0.01738 Eigenvalues --- 0.01759 0.01802 0.01953 0.01991 0.02013 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02136 0.02161 0.02169 0.02235 Eigenvalues --- 0.02258 0.02307 0.02326 0.02421 0.02444 Eigenvalues --- 0.02516 0.03737 0.04603 0.04837 0.05514 Eigenvalues --- 0.05671 0.06313 0.06524 0.07172 0.07703 Eigenvalues --- 0.07895 0.08003 0.09505 0.12680 0.13198 Eigenvalues --- 0.15380 0.15475 0.15742 0.15922 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16119 Eigenvalues --- 0.16283 0.17206 0.19199 0.19773 0.22039 Eigenvalues --- 0.22766 0.22892 0.23053 0.23421 0.23787 Eigenvalues --- 0.23954 0.24301 0.24505 0.24580 0.24903 Eigenvalues --- 0.25071 0.25124 0.25363 0.25760 0.25824 Eigenvalues --- 0.26312 0.27819 0.31311 0.32804 0.33709 Eigenvalues --- 0.34403 0.34692 0.35029 0.35140 0.35307 Eigenvalues --- 0.35384 0.35407 0.35475 0.35574 0.35686 Eigenvalues --- 0.35958 0.35977 0.36424 0.36874 0.38760 Eigenvalues --- 0.39226 0.39702 0.40492 0.41374 0.41921 Eigenvalues --- 0.42622 0.43100 0.44162 0.44375 0.44942 Eigenvalues --- 0.45150 0.45866 0.46062 0.46130 0.48165 Eigenvalues --- 0.48807 0.49738 0.50682 0.50817 0.51176 Eigenvalues --- 0.52281 0.53199 0.53710 0.54835 0.55172 Eigenvalues --- 0.58788 0.64810 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.69364855D-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= 6.50573810D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 -0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31261 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 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0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 -0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00003 -0.00003 -3.08457 D80 0.05684 -0.00000 0.00000 -0.00003 -0.00003 0.05680 D81 0.06745 -0.00000 0.00000 -0.00004 -0.00004 0.06741 D82 -3.07436 -0.00000 0.00000 -0.00004 -0.00004 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.889704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344253 7.440136 1.384537 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738932 4.989468 6 7 0 5.236110 6.059195 1.637509 7 7 0 4.965881 8.136673 2.516511 8 7 0 4.761267 7.181206 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174047 15.990752 11 6 0 5.245779 7.410746 1.445525 12 6 0 4.924335 5.954586 2.918370 13 6 0 4.394760 7.545826 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988126 8.114297 4.089123 16 6 0 1.182032 7.417213 3.178972 17 6 0 0.432384 8.130322 2.249846 18 6 0 0.407820 9.530772 2.237804 19 6 0 1.238027 10.189703 3.119849 20 6 0 2.024326 9.510123 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077522 6.425053 12.172549 27 6 0 0.734482 6.900027 13.431542 28 6 0 0.573810 8.280422 13.638678 29 6 0 0.762369 9.173463 12.570028 30 6 0 1.104929 8.688515 11.315147 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470906 7.871242 0.493520 33 1 0 4.804877 5.041997 3.483007 34 1 0 1.166308 6.335704 3.134650 35 1 0 -0.299574 10.040762 1.586732 36 1 0 2.528196 8.913195 6.597672 37 1 0 1.592166 4.604220 9.982738 38 1 0 1.201774 5.356298 12.037490 39 1 0 0.591656 6.210776 14.256176 40 1 0 0.638919 10.238808 12.729928 41 1 0 1.251271 9.371930 10.487428 42 1 0 4.648191 8.594797 4.955046 43 1 0 4.966112 6.936358 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857422 5.754255 5.697452 4.235027 4.857267 7 N 6.547936 5.473943 3.695082 4.042807 4.722348 8 N 5.319721 5.520247 3.771518 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711369 11.616467 11.772659 11.665333 11 C 7.298892 5.590442 4.943437 4.638234 5.260905 12 C 5.576998 5.684850 5.049764 3.067694 3.808562 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115092 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928543 8.468975 7.352169 7.245705 27 C 6.088152 12.107259 9.480626 8.693845 8.580129 28 C 6.798245 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372961 8.116898 8.445528 8.379004 30 C 5.031726 10.113140 6.916575 7.058697 7.007979 31 C 8.225625 13.629194 10.574155 10.612583 10.509748 32 H 8.349448 5.898799 5.523276 5.657132 6.222071 33 H 5.002721 6.055426 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453580 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964396 8.859381 7.198943 7.078544 39 H 6.773701 12.964040 10.508470 9.478857 9.348941 40 H 7.177346 11.726769 8.241362 9.072966 9.020306 41 H 4.984250 9.441406 5.972331 6.624800 6.607619 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544873 3.908194 3.598612 5.629369 12.991934 17 C 5.266907 4.541337 4.596011 6.678351 13.789564 18 C 5.977005 4.774632 5.097619 6.925938 13.765794 19 C 5.936589 4.298353 4.645999 6.192455 12.976787 20 C 5.276626 3.572545 3.634057 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332024 10.549315 9.482373 3.731146 4.842262 27 C 12.651911 11.771658 10.750411 4.874951 3.516312 28 C 13.065181 11.958828 11.054003 5.079759 2.596639 29 C 12.216095 10.946125 10.139618 4.228816 3.520029 30 C 10.846043 9.624317 8.787635 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345248 4.249981 3.708039 5.831786 13.223414 35 H 6.819036 5.675831 6.109613 7.846290 14.431933 36 H 6.330982 4.816759 4.216971 2.561369 9.748713 37 H 9.221612 8.922148 7.689552 3.348689 7.728853 38 H 11.177187 10.608865 9.457316 4.089599 5.640515 39 H 13.447106 12.675277 11.606794 5.838270 3.496379 40 H 12.713972 11.289618 10.589181 4.865102 3.502314 41 H 10.255448 8.880299 8.148332 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546575 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932899 5.035710 4.759309 3.858676 2.409051 18 C 5.341167 5.800964 5.148469 4.392151 2.816230 19 C 5.156359 5.618334 4.455079 3.860368 2.410280 20 C 4.620653 4.715801 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879557 5.545881 3.576967 2.583063 3.655375 23 C 8.876999 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634826 5.698007 4.821301 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550541 10.032903 8.143146 7.334172 8.308100 27 C 12.817068 11.356739 9.378826 8.593873 9.504045 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122817 10.992617 8.711862 7.961545 8.634238 30 C 10.779090 9.621232 7.369355 6.586028 7.302410 31 C 14.461244 13.210606 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211946 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139044 6.764564 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926673 6.569237 5.719339 6.871108 38 H 11.522345 9.867814 8.189759 7.385173 8.449937 39 H 13.682600 12.140164 10.260378 9.483566 10.437551 40 H 12.512348 11.531957 9.160535 8.449952 8.999857 41 H 10.077616 9.080765 6.732660 5.969642 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612308 7.705743 8.076697 7.444526 6.350603 25 C 7.919042 8.924039 9.173558 8.481147 7.461416 26 C 9.048742 10.088815 10.430396 9.805597 8.779356 27 C 10.275357 11.253231 11.503361 10.835430 9.863217 28 C 10.512874 11.390699 11.470434 10.711317 9.816813 29 C 9.563077 10.378014 10.344478 9.516558 8.661263 30 C 8.235260 9.107337 9.142950 8.332719 7.410636 31 C 11.874681 12.704809 12.722643 11.944646 11.101133 32 H 5.080574 5.342144 5.606372 5.494554 5.187973 33 H 4.342705 5.493371 6.405758 6.273211 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887315 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855635 7.743024 38 H 9.095113 10.202212 10.681312 10.143344 9.077810 39 H 11.158336 12.159850 12.469861 11.843455 10.861273 40 H 9.973822 10.692076 10.518527 9.628861 8.861473 41 H 7.565661 8.370777 8.294151 7.412837 6.527034 42 H 4.068833 5.030593 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650927 7.248802 8.696740 34 H 3.901322 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250810 8.982444 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926433 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561568 13.811928 14.033679 13.027207 11.697748 33 H 9.555844 10.908425 11.468521 10.769625 9.398358 34 H 9.038777 10.321381 10.698953 9.861156 8.512345 35 H 11.270727 12.297684 12.211102 11.068547 9.921859 36 H 6.274915 7.346566 7.334562 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488959 9.597129 8.568688 7.281097 43 H 7.718109 8.967582 9.323445 8.503238 7.176472 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088311 5.278542 3.877397 0.000000 35 H 13.419805 6.261019 7.391815 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263585 7.076419 10.179764 38 H 4.588183 12.562390 9.287642 8.956620 11.550610 39 H 2.678195 14.696085 11.626626 11.137062 13.265666 40 H 2.681361 13.367242 11.395947 10.372161 11.184401 41 H 4.606064 10.951510 8.968743 7.955453 9.059517 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340687 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516259 10.423533 8.900889 43 H 3.316839 6.057361 7.686101 9.792419 9.029853 41 42 43 41 H 0.000000 42 H 6.538367 0.000000 43 H 6.659978 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698436069 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000031 -0.000018 0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2503 1748. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 0.000000167 -0.000000047 -0.000000165 2 9 -0.000000544 0.000000239 0.000000248 3 9 -0.000000285 0.000000141 0.000000076 4 8 -0.000000184 0.000000127 -0.000000153 5 1 -0.000000079 0.000000108 -0.000000058 6 7 -0.000000502 0.000000384 -0.000000354 7 7 -0.000000456 0.000000343 -0.000000243 8 7 -0.000000348 0.000000272 -0.000000278 9 7 0.000000185 -0.000000128 0.000000030 10 7 0.000000852 -0.000000575 0.000000329 11 6 -0.000000530 0.000000408 -0.000000330 12 6 -0.000000327 0.000000283 -0.000000380 13 6 -0.000000191 0.000000195 -0.000000242 14 6 -0.000000133 0.000000045 -0.000000028 15 6 -0.000000320 0.000000268 0.000000030 16 6 -0.000000394 0.000000162 0.000000076 17 6 -0.000000502 0.000000130 0.000000184 18 6 -0.000000542 0.000000214 0.000000260 19 6 -0.000000389 0.000000213 0.000000307 20 6 -0.000000378 0.000000135 0.000000102 21 6 -0.000000069 0.000000044 0.000000011 22 6 0.000000083 -0.000000016 -0.000000062 23 6 0.000000304 -0.000000148 -0.000000041 24 6 0.000000306 -0.000000164 -0.000000026 25 6 0.000000430 -0.000000270 0.000000088 26 6 0.000000557 -0.000000329 0.000000062 27 6 0.000000681 -0.000000402 0.000000113 28 6 0.000000646 -0.000000411 0.000000211 29 6 0.000000508 -0.000000380 0.000000231 30 6 0.000000399 -0.000000259 0.000000190 31 6 0.000000787 -0.000000537 0.000000201 32 1 -0.000000652 0.000000471 -0.000000315 33 1 -0.000000261 0.000000288 -0.000000417 34 1 -0.000000332 0.000000191 0.000000032 35 1 -0.000000624 0.000000233 0.000000373 36 1 -0.000000061 0.000000011 0.000000026 37 1 0.000000398 -0.000000192 -0.000000106 38 1 0.000000592 -0.000000314 -0.000000028 39 1 0.000000784 -0.000000454 0.000000071 40 1 0.000000497 -0.000000391 0.000000297 41 1 0.000000295 -0.000000238 0.000000193 42 1 -0.000000228 0.000000177 -0.000000193 43 1 -0.000000136 0.000000174 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000852 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 Search for a local minimum. Step number 98 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 98 DE= 3.64D-11 DEPred=-1.89D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00371 0.00471 0.00521 0.00893 Eigenvalues --- 0.01220 0.01475 0.01487 0.01624 0.01738 Eigenvalues --- 0.01759 0.01804 0.01953 0.01981 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02169 0.02238 Eigenvalues --- 0.02264 0.02307 0.02330 0.02421 0.02444 Eigenvalues --- 0.02514 0.03739 0.04602 0.04838 0.05513 Eigenvalues --- 0.05669 0.06298 0.06521 0.07160 0.07697 Eigenvalues --- 0.07894 0.08003 0.09501 0.12683 0.13190 Eigenvalues --- 0.15366 0.15486 0.15740 0.15918 0.15990 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16121 Eigenvalues --- 0.16283 0.17211 0.19206 0.19782 0.22036 Eigenvalues --- 0.22759 0.22875 0.23050 0.23423 0.23788 Eigenvalues --- 0.23957 0.24302 0.24508 0.24575 0.24903 Eigenvalues --- 0.25070 0.25123 0.25364 0.25763 0.25826 Eigenvalues --- 0.26295 0.27822 0.31315 0.32793 0.33706 Eigenvalues --- 0.34405 0.34682 0.35028 0.35141 0.35307 Eigenvalues --- 0.35383 0.35407 0.35474 0.35574 0.35689 Eigenvalues --- 0.35958 0.35977 0.36421 0.36877 0.38753 Eigenvalues --- 0.39204 0.39703 0.40499 0.41369 0.41921 Eigenvalues --- 0.42621 0.43120 0.44150 0.44375 0.44942 Eigenvalues --- 0.45155 0.45861 0.46063 0.46136 0.48160 Eigenvalues --- 0.48809 0.49706 0.50674 0.50800 0.51187 Eigenvalues --- 0.52282 0.53190 0.53684 0.54837 0.55153 Eigenvalues --- 0.58769 0.64791 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.49092972D-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= 6.65213943D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003344 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.290994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324019 7.730575 2 9 0 -0.344252 7.440163 1.384533 3 9 0 2.915357 10.184018 4.809391 4 8 0 2.686180 5.923225 5.016099 5 1 0 1.735404 5.738939 4.989466 6 7 0 5.236105 6.059178 1.637513 7 7 0 4.965885 8.136658 2.516513 8 7 0 4.761265 7.181193 3.467746 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174041 15.990753 11 6 0 5.245781 7.410729 1.445528 12 6 0 4.924328 5.954571 2.918373 13 6 0 4.394759 7.545815 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988130 8.114304 4.089122 16 6 0 1.182031 7.417228 3.178970 17 6 0 0.432390 8.130343 2.249844 18 6 0 0.407836 9.530793 2.237802 19 6 0 1.238048 10.189717 3.119849 20 6 0 2.024340 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183978 7.111989 7.598934 23 6 0 1.745898 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077581 6.425056 12.172562 27 6 0 0.734542 6.900029 13.431556 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762310 9.173457 12.570015 30 6 0 1.104871 8.688511 11.315135 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470912 7.871223 0.493523 33 1 0 4.804863 5.041983 3.483010 34 1 0 1.166299 6.335718 3.134647 35 1 0 -0.299552 10.040789 1.586729 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592146 4.604222 9.982734 38 1 0 1.201885 5.356307 12.037513 39 1 0 0.591762 6.210782 14.256200 40 1 0 0.638815 10.238799 12.729906 41 1 0 1.251168 9.371923 10.487405 42 1 0 4.648197 8.594784 4.955048 43 1 0 4.966105 6.936343 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697455 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520249 3.771518 2.878517 3.681245 9 N 2.616287 7.703123 4.777766 4.227816 4.255529 10 N 9.385755 14.711370 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576994 5.684855 5.049766 3.067693 3.808564 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649359 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213529 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012792 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928570 8.468973 7.352169 7.245714 27 C 6.088151 12.107283 9.480625 8.693845 8.580136 28 C 6.798244 12.317182 9.330748 9.185171 9.089407 29 C 6.343470 11.372942 8.116904 8.445528 8.378995 30 C 5.031726 10.113119 6.916582 7.058696 7.007969 31 C 8.225624 13.629196 10.574159 10.612582 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453579 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386185 3.645649 37 H 2.435641 9.258578 7.723244 5.253965 5.122581 38 H 4.416056 10.964442 8.859375 7.198943 7.078561 39 H 6.773700 12.964078 10.508468 9.478858 9.348953 40 H 7.177345 11.726733 8.241371 9.072965 9.020292 41 H 4.984250 9.441363 5.972341 6.624799 6.607601 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904143 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598614 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789566 18 C 5.977009 4.774631 5.097620 6.925940 13.765799 19 C 5.936593 4.298353 4.646000 6.192457 12.976792 20 C 5.276629 3.572545 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883872 4.869693 1.343314 8.930028 23 C 8.505344 8.025893 6.844113 2.312913 7.792433 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332010 10.549302 9.482358 3.731144 4.842262 27 C 12.651899 11.771647 10.750398 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216103 10.946137 10.139629 4.228818 3.520029 30 C 10.846052 9.624330 8.787647 2.840786 4.844833 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708040 5.831786 13.223413 35 H 6.819040 5.675830 6.109614 7.846293 14.431938 36 H 6.330983 4.816760 4.216972 2.561370 9.748716 37 H 9.221608 8.922146 7.689549 3.348689 7.728849 38 H 11.177163 10.608841 9.457289 4.089596 5.640516 39 H 13.447088 12.675260 11.606774 5.838268 3.496379 40 H 12.713988 11.289639 10.589201 4.865105 3.502314 41 H 10.255466 8.880322 8.148355 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341168 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550529 10.032888 8.143130 7.334169 8.308108 27 C 12.817057 11.356726 9.378813 8.593871 9.504052 28 C 13.086505 11.800913 9.638316 8.875975 9.655151 29 C 12.122827 10.992626 8.711874 7.961548 8.634233 30 C 10.779100 9.621241 7.369369 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871110 38 H 11.522322 9.867787 8.189730 7.385168 8.449950 39 H 13.682583 12.140144 10.260357 9.483563 10.437563 40 H 12.512366 11.531974 9.160557 8.449957 8.999849 41 H 10.077636 9.080784 6.732687 5.969647 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719954 6.143861 5.516284 4.321196 23 C 6.512957 7.711421 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076701 7.444529 6.350605 25 C 7.919044 8.924043 9.173563 8.481152 7.461418 26 C 9.048758 10.088836 10.430418 9.805613 8.779364 27 C 10.275371 11.253250 11.503381 10.835445 9.863225 28 C 10.512875 11.390702 11.470439 10.711322 9.816816 29 C 9.563066 10.378000 10.344466 9.516552 8.661261 30 C 8.235247 9.107320 9.142935 8.332711 7.410633 31 C 11.874682 12.704811 12.722647 11.944651 11.101136 32 H 5.080574 5.342145 5.606373 5.494555 5.187975 33 H 4.342711 5.493377 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095140 10.202248 10.681347 10.143367 9.077820 39 H 11.158358 12.159881 12.469891 11.843476 10.861284 40 H 9.973802 10.692049 10.518501 9.628847 8.861468 41 H 7.565635 8.370743 8.294118 7.412816 6.527025 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056277 7.133890 9.250816 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133695 5.936092 7.128257 43 H 2.765434 3.474371 5.223347 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033680 13.027218 11.697758 33 H 9.555827 10.908410 11.468517 10.769632 9.398366 34 H 9.038792 10.321395 10.698953 9.861143 8.512331 35 H 11.270753 12.297708 12.211108 11.068531 9.921841 36 H 6.274912 7.346564 7.334563 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339636 9.488944 9.597130 8.568705 7.281115 43 H 7.718084 8.967561 9.323442 8.503254 7.176490 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088311 5.278542 3.877403 0.000000 35 H 13.419811 6.261020 7.391820 4.274613 0.000000 36 H 8.653610 6.856084 5.465399 4.526666 5.863208 37 H 6.619137 10.759333 7.263580 7.076421 10.179769 38 H 4.588183 12.562369 9.287614 8.956648 11.550652 39 H 2.678195 14.696069 11.626604 11.137084 13.265703 40 H 2.681361 13.367260 11.395961 10.372139 11.184370 41 H 4.606064 10.951530 8.968761 7.955425 9.059478 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516226 10.423510 8.900918 43 H 3.316838 6.057357 7.686057 9.792387 9.029882 41 42 43 41 H 0.000000 42 H 6.538403 0.000000 43 H 6.660016 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697551628 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000046 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3240 987. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.61D-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 0.000000144 -0.000000041 -0.000000103 2 9 -0.000000554 0.000000222 0.000000230 3 9 -0.000000279 0.000000149 0.000000086 4 8 -0.000000117 0.000000131 -0.000000136 5 1 -0.000000161 0.000000085 -0.000000067 6 7 -0.000000455 0.000000403 -0.000000440 7 7 -0.000000452 0.000000311 -0.000000250 8 7 -0.000000317 0.000000289 -0.000000290 9 7 0.000000177 -0.000000094 0.000000014 10 7 0.000000869 -0.000000580 0.000000311 11 6 -0.000000556 0.000000402 -0.000000314 12 6 -0.000000365 0.000000339 -0.000000350 13 6 -0.000000245 0.000000174 -0.000000217 14 6 -0.000000194 0.000000210 -0.000000129 15 6 -0.000000282 0.000000039 0.000000071 16 6 -0.000000330 0.000000211 0.000000113 17 6 -0.000000467 0.000000287 0.000000218 18 6 -0.000000514 0.000000212 0.000000312 19 6 -0.000000532 0.000000155 0.000000171 20 6 -0.000000340 0.000000155 0.000000122 21 6 -0.000000038 0.000000017 -0.000000072 22 6 0.000000078 -0.000000048 0.000000006 23 6 0.000000323 -0.000000159 -0.000000112 24 6 0.000000310 -0.000000191 0.000000058 25 6 0.000000423 -0.000000251 0.000000066 26 6 0.000000562 -0.000000338 0.000000019 27 6 0.000000657 -0.000000397 0.000000116 28 6 0.000000656 -0.000000441 0.000000204 29 6 0.000000526 -0.000000350 0.000000252 30 6 0.000000425 -0.000000306 0.000000144 31 6 0.000000749 -0.000000509 0.000000274 32 1 -0.000000650 0.000000458 -0.000000314 33 1 -0.000000267 0.000000262 -0.000000394 34 1 -0.000000349 0.000000177 0.000000028 35 1 -0.000000594 0.000000208 0.000000401 36 1 -0.000000078 0.000000041 0.000000049 37 1 0.000000403 -0.000000198 -0.000000113 38 1 0.000000568 -0.000000325 -0.000000032 39 1 0.000000771 -0.000000467 0.000000081 40 1 0.000000507 -0.000000367 0.000000305 41 1 0.000000312 -0.000000223 0.000000187 42 1 -0.000000221 0.000000187 -0.000000194 43 1 -0.000000102 0.000000158 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000018 Search for a local minimum. Step number 99 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 99 DE= 1.23D-11 DEPred=-4.29D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00378 0.00467 0.00522 0.00896 Eigenvalues --- 0.01223 0.01475 0.01485 0.01624 0.01738 Eigenvalues --- 0.01759 0.01803 0.01953 0.01989 0.02013 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02161 0.02169 0.02234 Eigenvalues --- 0.02256 0.02307 0.02323 0.02421 0.02444 Eigenvalues --- 0.02515 0.03737 0.04604 0.04836 0.05514 Eigenvalues --- 0.05672 0.06312 0.06526 0.07175 0.07705 Eigenvalues --- 0.07896 0.08003 0.09504 0.12682 0.13202 Eigenvalues --- 0.15374 0.15468 0.15741 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16121 Eigenvalues --- 0.16282 0.17194 0.19204 0.19764 0.22039 Eigenvalues --- 0.22765 0.22891 0.23053 0.23414 0.23786 Eigenvalues --- 0.23955 0.24302 0.24505 0.24579 0.24903 Eigenvalues --- 0.25071 0.25123 0.25368 0.25759 0.25824 Eigenvalues --- 0.26311 0.27824 0.31307 0.32806 0.33712 Eigenvalues --- 0.34402 0.34691 0.35031 0.35142 0.35308 Eigenvalues --- 0.35384 0.35407 0.35475 0.35574 0.35687 Eigenvalues --- 0.35958 0.35977 0.36419 0.36882 0.38758 Eigenvalues --- 0.39226 0.39708 0.40491 0.41366 0.41922 Eigenvalues --- 0.42621 0.43073 0.44160 0.44371 0.44943 Eigenvalues --- 0.45154 0.45864 0.46062 0.46126 0.48167 Eigenvalues --- 0.48815 0.49742 0.50685 0.50819 0.51175 Eigenvalues --- 0.52280 0.53200 0.53691 0.54835 0.55172 Eigenvalues --- 0.58786 0.64801 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.39967764D-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: 0.38876 0.61124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002043 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 3.38794 -0.00000 -0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 -0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 3.13897 D77 -3.12659 -0.00000 -0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 -0.00000 -0.00000 -0.00000 0.00509 D79 -3.08452 -0.00000 -0.00003 -0.00000 -0.00003 -3.08455 D80 0.05685 -0.00000 -0.00003 -0.00000 -0.00003 0.05682 D81 0.06747 -0.00000 -0.00003 -0.00000 -0.00003 0.06743 D82 -3.07434 -0.00000 -0.00003 -0.00000 -0.00003 -3.07437 D83 -3.13927 0.00000 -0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 -0.00000 0.00000 -0.00000 0.00757 D85 0.00254 0.00000 -0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 -0.00000 0.00000 -0.00000 -3.13380 D87 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 -0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.703007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176978 5.324019 7.730577 2 9 0 -0.344253 7.440147 1.384536 3 9 0 2.915346 10.184018 4.809389 4 8 0 2.686189 5.923225 5.016101 5 1 0 1.735413 5.738935 4.989468 6 7 0 5.236108 6.059188 1.637511 7 7 0 4.965882 8.136667 2.516511 8 7 0 4.761267 7.181201 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174045 15.990752 11 6 0 5.245779 7.410739 1.445526 12 6 0 4.924333 5.954580 2.918371 13 6 0 4.394760 7.545822 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988128 8.114300 4.089123 16 6 0 1.182032 7.417219 3.178972 17 6 0 0.432386 8.130330 2.249846 18 6 0 0.407826 9.530780 2.237804 19 6 0 1.238035 10.189708 3.119849 20 6 0 2.024332 9.510126 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745905 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077545 6.425054 12.172554 27 6 0 0.734505 6.900028 13.431547 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762346 9.173460 12.570023 30 6 0 1.104906 8.688513 11.315142 31 6 0 0.219765 8.774274 14.936543 32 1 0 5.470907 7.871234 0.493521 33 1 0 4.804873 5.041992 3.483009 34 1 0 1.166304 6.335710 3.134649 35 1 0 -0.299566 10.040773 1.586732 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592159 4.604221 9.982737 38 1 0 1.201817 5.356302 12.037499 39 1 0 0.591697 6.210778 14.256185 40 1 0 0.638878 10.238805 12.729919 41 1 0 1.251231 9.371927 10.487419 42 1 0 4.648194 8.594792 4.955047 43 1 0 4.966110 6.936352 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576997 5.684853 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928552 8.468974 7.352169 7.245708 27 C 6.088152 12.107267 9.480626 8.693845 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343471 11.372952 8.116900 8.445528 8.379000 30 C 5.031726 10.113131 6.916578 7.058697 7.007975 31 C 8.225624 13.629193 10.574157 10.612583 10.509747 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002720 6.055430 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416057 10.964413 8.859379 7.198943 7.078550 39 H 6.773701 12.964054 10.508469 9.478857 9.348945 40 H 7.177346 11.726754 8.241365 9.072966 9.020300 41 H 4.984250 9.441388 5.972335 6.624800 6.607612 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689111 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266909 4.541336 4.596012 6.678351 13.789564 18 C 5.977007 4.774631 5.097619 6.925938 13.765795 19 C 5.936591 4.298353 4.645999 6.192456 12.976788 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404388 26 C 11.332019 10.549311 9.482367 3.731145 4.842262 27 C 12.651906 11.771654 10.750406 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216098 10.946130 10.139622 4.228817 3.520029 30 C 10.846047 9.624322 8.787640 2.840785 4.844833 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675830 6.109614 7.846291 14.431934 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177178 10.608856 9.457306 4.089598 5.640515 39 H 13.447099 12.675271 11.606786 5.838269 3.496379 40 H 12.713979 11.289626 10.589189 4.865103 3.502314 41 H 10.255455 8.880308 8.148341 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816436 25 C 10.440076 9.061154 7.016735 6.190188 7.090644 26 C 11.550536 10.032898 8.143140 7.334171 8.308103 27 C 12.817064 11.356734 9.378821 8.593872 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122821 10.992621 8.711867 7.961546 8.634236 30 C 10.779094 9.621236 7.369361 6.586029 7.302408 31 C 14.461245 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926671 6.569236 5.719339 6.871108 38 H 11.522336 9.867804 8.189748 7.385171 8.449942 39 H 13.682594 12.140157 10.260370 9.483564 10.437555 40 H 12.512355 11.531964 9.160543 8.449954 8.999853 41 H 10.077624 9.080772 6.732671 5.969643 6.562228 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076698 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461416 26 C 9.048748 10.088822 10.430404 9.805603 8.779359 27 C 10.275362 11.253237 11.503368 10.835435 9.863220 28 C 10.512873 11.390699 11.470435 10.711318 9.816814 29 C 9.563072 10.378007 10.344472 9.516555 8.661262 30 C 8.235254 9.107329 9.142943 8.332715 7.410635 31 C 11.874681 12.704809 12.722644 11.944647 11.101134 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095123 10.202225 10.681325 10.143353 9.077814 39 H 11.158344 12.159861 12.469872 11.843463 10.861277 40 H 9.973813 10.692064 10.518516 9.628855 8.861471 41 H 7.565650 8.370763 8.294137 7.412828 6.527030 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420408 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561564 13.811925 14.033680 13.027212 11.697752 33 H 9.555838 10.908419 11.468520 10.769628 9.398361 34 H 9.038782 10.321386 10.698952 9.861150 8.512339 35 H 11.270736 12.297692 12.211103 11.068539 9.921851 36 H 6.274914 7.346565 7.334562 6.233373 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339647 9.488954 9.597130 8.568695 7.281105 43 H 7.718100 8.967575 9.323444 8.503244 7.176480 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419806 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759335 7.263583 7.076419 10.179765 38 H 4.588183 12.562382 9.287631 8.956630 11.550625 39 H 2.678195 14.696079 11.626618 11.137070 13.265679 40 H 2.681361 13.367249 11.395952 10.372152 11.184387 41 H 4.606064 10.951518 8.968750 7.955441 9.059500 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552192 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516247 10.423524 8.900901 43 H 3.316838 6.057360 7.686084 9.792407 9.029864 41 42 43 41 H 0.000000 42 H 6.538382 0.000000 43 H 6.659993 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698158797 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000028 -0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2184 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000000149 -0.000000039 -0.000000121 2 9 -0.000000553 0.000000230 0.000000236 3 9 -0.000000341 0.000000102 0.000000029 4 8 -0.000000144 0.000000104 -0.000000148 5 1 -0.000000125 0.000000104 -0.000000061 6 7 -0.000000484 0.000000378 -0.000000369 7 7 -0.000000454 0.000000357 -0.000000257 8 7 -0.000000331 0.000000251 -0.000000285 9 7 0.000000177 -0.000000137 0.000000051 10 7 0.000000858 -0.000000580 0.000000316 11 6 -0.000000543 0.000000410 -0.000000319 12 6 -0.000000348 0.000000302 -0.000000380 13 6 -0.000000192 0.000000194 -0.000000217 14 6 -0.000000180 0.000000093 -0.000000062 15 6 -0.000000288 0.000000215 0.000000052 16 6 -0.000000379 0.000000162 0.000000076 17 6 -0.000000504 0.000000141 0.000000188 18 6 -0.000000544 0.000000198 0.000000260 19 6 -0.000000400 0.000000248 0.000000309 20 6 -0.000000298 0.000000185 0.000000156 21 6 -0.000000060 0.000000045 0.000000005 22 6 0.000000090 -0.000000040 -0.000000040 23 6 0.000000311 -0.000000133 -0.000000085 24 6 0.000000311 -0.000000169 0.000000006 25 6 0.000000430 -0.000000265 0.000000065 26 6 0.000000567 -0.000000327 0.000000041 27 6 0.000000679 -0.000000410 0.000000102 28 6 0.000000654 -0.000000425 0.000000187 29 6 0.000000514 -0.000000368 0.000000224 30 6 0.000000400 -0.000000283 0.000000177 31 6 0.000000768 -0.000000515 0.000000257 32 1 -0.000000650 0.000000466 -0.000000319 33 1 -0.000000263 0.000000286 -0.000000413 34 1 -0.000000339 0.000000174 0.000000028 35 1 -0.000000630 0.000000240 0.000000363 36 1 -0.000000071 0.000000022 0.000000033 37 1 0.000000402 -0.000000184 -0.000000116 38 1 0.000000586 -0.000000314 -0.000000028 39 1 0.000000783 -0.000000462 0.000000079 40 1 0.000000496 -0.000000381 0.000000300 41 1 0.000000298 -0.000000233 0.000000194 42 1 -0.000000229 0.000000191 -0.000000193 43 1 -0.000000123 0.000000167 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000014 Search for a local minimum. Step number 100 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 20 100 DE= -2.36D-11 DEPred=-6.70D-12 R= 3.53D+00 Trust test= 3.53D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00373 0.00471 0.00521 0.00893 Eigenvalues --- 0.01219 0.01475 0.01487 0.01624 0.01738 Eigenvalues --- 0.01759 0.01804 0.01954 0.01979 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02160 0.02169 0.02238 Eigenvalues --- 0.02265 0.02309 0.02331 0.02421 0.02444 Eigenvalues --- 0.02515 0.03739 0.04602 0.04838 0.05513 Eigenvalues --- 0.05670 0.06293 0.06527 0.07156 0.07695 Eigenvalues --- 0.07895 0.08003 0.09502 0.12682 0.13194 Eigenvalues --- 0.15354 0.15484 0.15743 0.15917 0.15990 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16122 Eigenvalues --- 0.16283 0.17212 0.19204 0.19799 0.22036 Eigenvalues --- 0.22765 0.22873 0.23052 0.23424 0.23790 Eigenvalues --- 0.23956 0.24303 0.24508 0.24576 0.24903 Eigenvalues --- 0.25070 0.25126 0.25366 0.25765 0.25827 Eigenvalues --- 0.26293 0.27817 0.31315 0.32788 0.33705 Eigenvalues --- 0.34406 0.34678 0.35027 0.35141 0.35306 Eigenvalues --- 0.35383 0.35408 0.35474 0.35575 0.35688 Eigenvalues --- 0.35958 0.35978 0.36431 0.36876 0.38759 Eigenvalues --- 0.39206 0.39702 0.40500 0.41361 0.41921 Eigenvalues --- 0.42625 0.43154 0.44148 0.44371 0.44943 Eigenvalues --- 0.45155 0.45862 0.46065 0.46140 0.48164 Eigenvalues --- 0.48814 0.49698 0.50673 0.50787 0.51183 Eigenvalues --- 0.52281 0.53175 0.53705 0.54830 0.55156 Eigenvalues --- 0.58765 0.64790 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.92114516D-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= 6.60786897D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61984 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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0.00004 0.06747 D82 -3.07437 0.00000 0.00000 0.00004 0.00004 -3.07433 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.231015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176967 5.324020 7.730574 2 9 0 -0.344251 7.440166 1.384531 3 9 0 2.915358 10.184018 4.809391 4 8 0 2.686178 5.923225 5.016099 5 1 0 1.735402 5.738940 4.989465 6 7 0 5.236104 6.059176 1.637514 7 7 0 4.965886 8.136656 2.516514 8 7 0 4.761265 7.181191 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067843 9.174041 15.990754 11 6 0 5.245782 7.410727 1.445529 12 6 0 4.924326 5.954570 2.918373 13 6 0 4.394758 7.545814 4.820639 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988130 8.114305 4.089122 16 6 0 1.182032 7.417229 3.178969 17 6 0 0.432391 8.130345 2.249842 18 6 0 0.407839 9.530795 2.237801 19 6 0 1.238050 10.189718 3.119848 20 6 0 2.024341 9.510131 4.007809 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183977 7.111990 7.598934 23 6 0 1.745897 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077588 6.425057 12.172564 27 6 0 0.734549 6.900029 13.431557 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762304 9.173456 12.570014 30 6 0 1.104865 8.688510 11.315134 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470914 7.871222 0.493524 33 1 0 4.804860 5.041982 3.483011 34 1 0 1.166298 6.335720 3.134646 35 1 0 -0.299549 10.040792 1.586727 36 1 0 2.528200 8.913195 6.597673 37 1 0 1.592145 4.604222 9.982734 38 1 0 1.201897 5.356308 12.037516 39 1 0 0.591774 6.210782 14.256203 40 1 0 0.638803 10.238798 12.729904 41 1 0 1.251157 9.371922 10.487402 42 1 0 4.648197 8.594783 4.955049 43 1 0 4.966104 6.936341 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754259 5.697455 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520248 3.771519 2.878517 3.681245 9 N 2.616287 7.703124 4.777766 4.227816 4.255529 10 N 9.385755 14.711372 11.616472 11.772659 11.665332 11 C 7.298888 5.590443 4.943439 4.638233 5.260905 12 C 5.576994 5.684854 5.049766 3.067693 3.808563 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907559 21 C 2.833998 5.852295 2.900119 2.407689 2.686368 22 C 1.792823 6.717026 4.213528 2.887283 2.982584 23 C 1.704732 8.485619 6.655283 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933668 4.883936 25 C 4.012791 9.845781 7.107446 6.396317 6.323454 26 C 4.706611 10.928574 8.468973 7.352169 7.245715 27 C 6.088151 12.107287 9.480625 8.693845 8.580137 28 C 6.798244 12.317184 9.330748 9.185171 9.089407 29 C 6.343470 11.372941 8.116905 8.445527 8.378994 30 C 5.031726 10.113119 6.916582 7.058696 7.007968 31 C 8.225623 13.629198 10.574159 10.612582 10.509747 32 H 8.349444 5.898800 5.523278 5.657130 6.222070 33 H 5.002716 6.055432 5.636492 2.759667 3.489517 34 H 4.813268 2.562121 4.546799 2.453579 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645648 37 H 2.435641 9.258580 7.723244 5.253965 5.122582 38 H 4.416056 10.964448 8.859375 7.198943 7.078563 39 H 6.773700 12.964084 10.508468 9.478857 9.348954 40 H 7.177345 11.726731 8.241373 9.072965 9.020290 41 H 4.984249 9.441360 5.972343 6.624799 6.607599 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904142 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689113 12.124311 16 C 4.544876 3.908194 3.598613 5.629371 12.991936 17 C 5.266910 4.541336 4.596012 6.678353 13.789568 18 C 5.977008 4.774631 5.097619 6.925941 13.765801 19 C 5.936592 4.298353 4.645999 6.192458 12.976794 20 C 5.276628 3.572545 3.634058 5.083587 12.168861 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792433 24 C 8.911347 8.073188 7.028852 1.348192 6.880465 25 C 10.334494 9.380523 8.392554 2.446184 5.404388 26 C 11.332008 10.549301 9.482355 3.731144 4.842262 27 C 12.651897 11.771646 10.750396 4.874950 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216104 10.946138 10.139630 4.228818 3.520029 30 C 10.846053 9.624331 8.787648 2.840787 4.844833 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019284 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345250 4.249980 3.708040 5.831787 13.223414 35 H 6.819039 5.675830 6.109614 7.846295 14.431941 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221607 8.922145 7.689549 3.348689 7.728849 38 H 11.177160 10.608837 9.457285 4.089595 5.640516 39 H 13.447085 12.675257 11.606771 5.838268 3.496379 40 H 12.713990 11.289641 10.589202 4.865105 3.502314 41 H 10.255468 8.880325 8.148358 2.475504 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239327 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455078 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879555 5.545880 3.576965 2.583063 3.655376 23 C 8.876995 7.209597 5.656111 4.771183 5.907400 24 C 9.076755 7.634822 5.698003 4.821300 5.816438 25 C 10.440075 9.061151 7.016733 6.190188 7.090647 26 C 11.550527 10.032886 8.143127 7.334169 8.308110 27 C 12.817056 11.356724 9.378811 8.593871 9.504054 28 C 13.086505 11.800912 9.638316 8.875975 9.655151 29 C 12.122828 10.992626 8.711875 7.961548 8.634234 30 C 10.779101 9.621242 7.369370 6.586031 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701000 7.926668 6.569234 5.719339 6.871110 38 H 11.522319 9.867784 8.189726 7.385167 8.449952 39 H 13.682581 12.140141 10.260354 9.483562 10.437564 40 H 12.512368 11.531975 9.160559 8.449957 8.999848 41 H 10.077638 9.080786 6.732690 5.969647 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516285 4.321197 23 C 6.512958 7.711423 8.311480 7.842809 6.713993 24 C 6.612312 7.705748 8.076702 7.444531 6.350606 25 C 7.919046 8.924044 9.173565 8.481153 7.461419 26 C 9.048761 10.088840 10.430422 9.805615 8.779365 27 C 10.275374 11.253254 11.503385 10.835447 9.863226 28 C 10.512876 11.390704 11.470441 10.711323 9.816817 29 C 9.563066 10.377999 10.344466 9.516552 8.661261 30 C 8.235247 9.107320 9.142935 8.332711 7.410634 31 C 11.874684 12.704813 12.722650 11.944653 11.101138 32 H 5.080574 5.342144 5.606372 5.494555 5.187975 33 H 4.342710 5.493376 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255144 8.855640 7.743027 38 H 9.095144 10.202253 10.681352 10.143370 9.077822 39 H 11.158361 12.159885 12.469896 11.843479 10.861286 40 H 9.973801 10.692047 10.518500 9.628846 8.861468 41 H 7.565633 8.370740 8.294116 7.412815 6.527024 42 H 4.068832 5.030593 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052623 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981648 3.770207 2.428846 30 C 5.122527 4.178522 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642777 5.716901 4.240822 32 H 6.660577 7.865572 9.920410 10.076460 11.420406 33 H 4.680933 5.300451 6.650921 7.248796 8.696734 34 H 3.901321 4.644150 6.322356 6.649233 8.022107 35 H 6.056277 7.133891 9.250817 8.982451 10.017721 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204140 5.926430 4.637627 3.412122 41 H 4.487506 3.784270 4.076349 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765434 3.474371 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561555 13.811918 14.033680 13.027219 11.697759 33 H 9.555825 10.908408 11.468517 10.769632 9.398366 34 H 9.038795 10.321397 10.698954 9.861143 8.512331 35 H 11.270758 12.297713 12.211110 11.068532 9.921841 36 H 6.274912 7.346564 7.334564 6.233377 4.932627 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339633 9.488942 9.597129 8.568706 7.281117 43 H 7.718081 8.967558 9.323441 8.503255 7.176492 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088312 5.278542 3.877403 0.000000 35 H 13.419814 6.261019 7.391819 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526666 5.863208 37 H 6.619137 10.759333 7.263579 7.076422 10.179770 38 H 4.588183 12.562366 9.287610 8.956652 11.550658 39 H 2.678195 14.696067 11.626601 11.137087 13.265709 40 H 2.681361 13.367262 11.395962 10.372138 11.184368 41 H 4.606064 10.951532 8.968763 7.955423 9.059475 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699449 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633432 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119620 4.806447 4.304700 4.963008 2.480980 42 H 2.700737 7.109265 8.516222 10.423506 8.900921 43 H 3.316838 6.057355 7.686051 9.792383 9.029884 41 42 43 41 H 0.000000 42 H 6.538407 0.000000 43 H 6.660020 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697534774 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000033 0.000019 -0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000149 -0.000000053 -0.000000118 2 9 -0.000000540 0.000000238 0.000000248 3 9 -0.000000243 0.000000176 0.000000113 4 8 -0.000000126 0.000000138 -0.000000136 5 1 -0.000000155 0.000000082 -0.000000065 6 7 -0.000000461 0.000000407 -0.000000442 7 7 -0.000000452 0.000000298 -0.000000249 8 7 -0.000000325 0.000000300 -0.000000277 9 7 0.000000183 -0.000000072 0.000000007 10 7 0.000000868 -0.000000580 0.000000312 11 6 -0.000000551 0.000000406 -0.000000318 12 6 -0.000000357 0.000000339 -0.000000351 13 6 -0.000000249 0.000000165 -0.000000229 14 6 -0.000000170 0.000000219 -0.000000142 15 6 -0.000000301 0.000000020 0.000000059 16 6 -0.000000337 0.000000226 0.000000110 17 6 -0.000000454 0.000000321 0.000000222 18 6 -0.000000498 0.000000219 0.000000335 19 6 -0.000000568 0.000000091 0.000000123 20 6 -0.000000389 0.000000145 0.000000095 21 6 -0.000000035 0.000000017 -0.000000090 22 6 0.000000073 -0.000000048 0.000000006 23 6 0.000000320 -0.000000174 -0.000000097 24 6 0.000000302 -0.000000197 0.000000055 25 6 0.000000423 -0.000000254 0.000000076 26 6 0.000000560 -0.000000339 0.000000030 27 6 0.000000659 -0.000000395 0.000000122 28 6 0.000000653 -0.000000439 0.000000216 29 6 0.000000521 -0.000000351 0.000000256 30 6 0.000000424 -0.000000296 0.000000144 31 6 0.000000754 -0.000000513 0.000000260 32 1 -0.000000651 0.000000459 -0.000000312 33 1 -0.000000267 0.000000258 -0.000000392 34 1 -0.000000346 0.000000187 0.000000032 35 1 -0.000000577 0.000000195 0.000000420 36 1 -0.000000078 0.000000048 0.000000050 37 1 0.000000402 -0.000000206 -0.000000107 38 1 0.000000569 -0.000000327 -0.000000032 39 1 0.000000771 -0.000000465 0.000000079 40 1 0.000000507 -0.000000366 0.000000304 41 1 0.000000313 -0.000000221 0.000000183 42 1 -0.000000219 0.000000186 -0.000000193 43 1 -0.000000104 0.000000160 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000023 Search for a local minimum. Step number 101 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= -1.18D-11 DEPred=-2.23D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00064 0.00374 0.00466 0.00521 0.00896 Eigenvalues --- 0.01223 0.01475 0.01486 0.01624 0.01738 Eigenvalues --- 0.01759 0.01803 0.01954 0.01990 0.02013 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02135 0.02161 0.02169 0.02235 Eigenvalues --- 0.02257 0.02308 0.02324 0.02421 0.02444 Eigenvalues --- 0.02516 0.03740 0.04605 0.04837 0.05515 Eigenvalues --- 0.05672 0.06313 0.06525 0.07175 0.07699 Eigenvalues --- 0.07896 0.08003 0.09504 0.12700 0.13221 Eigenvalues --- 0.15373 0.15470 0.15738 0.15921 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16116 Eigenvalues --- 0.16291 0.17200 0.19224 0.19772 0.22039 Eigenvalues --- 0.22762 0.22897 0.23054 0.23411 0.23787 Eigenvalues --- 0.23951 0.24304 0.24502 0.24578 0.24902 Eigenvalues --- 0.25071 0.25124 0.25365 0.25761 0.25826 Eigenvalues --- 0.26306 0.27811 0.31312 0.32810 0.33694 Eigenvalues --- 0.34406 0.34716 0.35033 0.35143 0.35308 Eigenvalues --- 0.35384 0.35407 0.35477 0.35574 0.35686 Eigenvalues --- 0.35958 0.35975 0.36431 0.36922 0.38753 Eigenvalues --- 0.39229 0.39724 0.40495 0.41358 0.41921 Eigenvalues --- 0.42610 0.43099 0.44160 0.44356 0.44944 Eigenvalues --- 0.45148 0.45868 0.46063 0.46125 0.48152 Eigenvalues --- 0.48861 0.49763 0.50691 0.50822 0.51176 Eigenvalues --- 0.52277 0.53210 0.53737 0.54829 0.55184 Eigenvalues --- 0.58784 0.64789 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.08766689D-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= 6.41533999D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005346 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 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0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18762 0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00008 -0.00008 -3.08460 D80 0.05686 -0.00000 0.00000 -0.00008 -0.00008 0.05678 D81 0.06747 -0.00000 0.00000 -0.00009 -0.00009 0.06739 D82 -3.07433 -0.00000 0.00000 -0.00009 -0.00009 -3.07442 D83 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.050110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176988 5.324019 7.730580 2 9 0 -0.344250 7.440121 1.384534 3 9 0 2.915327 10.184018 4.809387 4 8 0 2.686197 5.923223 5.016104 5 1 0 1.735423 5.738928 4.989469 6 7 0 5.236113 6.059205 1.637509 7 7 0 4.965880 8.136682 2.516513 8 7 0 4.761267 7.181213 3.467744 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067839 9.174049 15.990752 11 6 0 5.245780 7.410756 1.445526 12 6 0 4.924337 5.954594 2.918368 13 6 0 4.394759 7.545831 4.820637 14 6 0 2.881730 7.326968 5.121205 15 6 0 1.988124 8.114293 4.089122 16 6 0 1.182034 7.417206 3.178971 17 6 0 0.432384 8.130311 2.249844 18 6 0 0.407813 9.530761 2.237800 19 6 0 1.238017 10.189695 3.119846 20 6 0 2.024318 9.510119 4.007807 21 6 0 2.527476 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745914 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077495 6.425051 12.172544 27 6 0 0.734455 6.900025 13.431536 28 6 0 0.573812 8.280423 13.638679 29 6 0 0.762399 9.173466 12.570035 30 6 0 1.104958 8.688517 11.315155 31 6 0 0.219769 8.774277 14.936544 32 1 0 5.470907 7.871254 0.493522 33 1 0 4.804879 5.042004 3.483005 34 1 0 1.166314 6.335696 3.134649 35 1 0 -0.299581 10.040748 1.586727 36 1 0 2.528190 8.913195 6.597672 37 1 0 1.592175 4.604219 9.982740 38 1 0 1.201721 5.356294 12.037479 39 1 0 0.591606 6.210774 14.256165 40 1 0 0.638971 10.238813 12.729940 41 1 0 1.251321 9.371934 10.487439 42 1 0 4.648187 8.594803 4.955047 43 1 0 4.966113 6.936364 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857424 5.754248 5.697451 4.235028 4.857267 7 N 6.547938 5.473943 3.695082 4.042809 4.722350 8 N 5.319722 5.520245 3.771517 2.878519 3.681245 9 N 2.616287 7.703124 4.777765 4.227816 4.255531 10 N 9.385757 14.711374 11.616465 11.772659 11.665335 11 C 7.298894 5.590440 4.943435 4.638237 5.260907 12 C 5.577000 5.684843 5.049763 3.067694 3.808562 13 C 4.280505 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937860 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479392 2.552810 16 C 5.107692 2.355859 3.649358 2.805272 2.529972 17 C 6.399796 1.352140 4.115092 4.195605 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869519 19 C 6.768703 3.615941 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784252 3.907557 21 C 2.833998 5.852296 2.900118 2.407689 2.686369 22 C 1.792823 6.717026 4.213528 2.887283 2.982586 23 C 1.704732 8.485614 6.655282 4.478257 4.390331 24 C 2.575649 8.616449 6.110571 4.933669 4.883936 25 C 4.012792 9.845779 7.107443 6.396317 6.323455 26 C 4.706612 10.928535 8.468975 7.352169 7.245702 27 C 6.088152 12.107253 9.480626 8.693845 8.580127 28 C 6.798245 12.317184 9.330743 9.185171 9.089409 29 C 6.343471 11.372976 8.116894 8.445528 8.379009 30 C 5.031727 10.113156 6.916572 7.058697 7.007985 31 C 8.225625 13.629199 10.574153 10.612583 10.509750 32 H 8.349450 5.898799 5.523274 5.657135 6.222073 33 H 5.002723 6.055416 5.636489 2.759665 3.489512 34 H 4.813267 2.562120 4.546799 2.453579 2.029871 35 H 8.131903 2.608857 4.554305 6.134289 5.850260 36 H 3.780081 6.131694 2.227741 3.386186 3.645650 37 H 2.435640 9.258577 7.723243 5.253964 5.122582 38 H 4.416058 10.964379 8.859383 7.198943 7.078537 39 H 6.773701 12.964027 10.508471 9.478857 9.348936 40 H 7.177347 11.726792 8.241357 9.072967 9.020314 41 H 4.984250 9.441432 5.972326 6.624801 6.607629 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904148 6.752719 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055155 0.000000 10 N 15.615690 14.421151 13.568987 7.627486 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585485 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446277 1.448308 4.683714 12.138260 14 C 4.391637 3.432745 2.507556 3.796570 11.413095 15 C 4.558862 3.367586 2.991166 4.689113 12.124309 16 C 4.544868 3.908195 3.598610 5.629372 12.991937 17 C 5.266901 4.541337 4.596009 6.678353 13.789568 18 C 5.976999 4.774632 5.097616 6.925940 13.765797 19 C 5.936585 4.298353 4.645997 6.192456 12.976788 20 C 5.276623 3.572545 3.634056 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930027 23 C 8.505350 8.025897 6.844117 2.312913 7.792436 24 C 8.911353 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332030 10.549320 9.482379 3.731146 4.842262 27 C 12.651916 11.771661 10.750416 4.874952 3.516312 28 C 13.065181 11.958826 11.054002 5.079759 2.596639 29 C 12.216090 10.946117 10.139611 4.228815 3.520029 30 C 10.846038 9.624310 8.787629 2.840783 4.844833 31 C 14.470648 13.311246 12.437702 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508759 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345243 4.249982 3.708038 5.831788 13.223418 35 H 6.819030 5.675831 6.109611 7.846293 14.431937 36 H 6.330981 4.816759 4.216971 2.561369 9.748712 37 H 9.221614 8.922148 7.689553 3.348689 7.728855 38 H 11.177199 10.608876 9.457328 4.089600 5.640515 39 H 13.447115 12.675284 11.606802 5.838270 3.496379 40 H 12.713964 11.289606 10.589170 4.865101 3.502314 41 H 10.255438 8.880286 8.148319 2.475497 5.662667 42 H 4.216749 2.501451 2.055017 4.795846 12.015124 43 H 3.994597 3.239327 2.082121 4.546574 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302747 1.558043 0.000000 15 C 4.253926 3.828356 2.578790 1.575947 0.000000 16 C 4.418020 4.026410 3.610155 2.582516 1.401459 17 C 4.932896 5.035704 4.759308 3.858675 2.409051 18 C 5.341164 5.800959 5.148469 4.392151 2.816230 19 C 5.156356 5.618330 4.455079 3.860368 2.410280 20 C 4.620652 4.715797 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576966 2.583063 3.655376 23 C 8.877001 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634828 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016735 6.190188 7.090645 26 C 11.550546 10.032910 8.143152 7.334173 8.308098 27 C 12.817072 11.356744 9.378831 8.593874 9.504043 28 C 13.086504 11.800916 9.638315 8.875975 9.655150 29 C 12.122811 10.992612 8.711854 7.961544 8.634242 30 C 10.779083 9.621227 7.369347 6.586026 7.302415 31 C 14.461242 13.210606 11.012320 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211940 34 H 4.544330 3.783484 3.837948 2.805651 2.179403 35 H 6.139041 6.764558 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569236 5.719339 6.871108 38 H 11.522356 9.867827 8.189772 7.385176 8.449933 39 H 13.682608 12.140173 10.260387 9.483567 10.437548 40 H 12.512337 11.531948 9.160522 8.449950 8.999863 41 H 10.077605 9.080754 6.732645 5.969639 6.562241 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785934 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773684 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542374 5.719954 6.143860 5.516283 4.321196 23 C 6.512956 7.711418 8.311475 7.842805 6.713990 24 C 6.612310 7.705745 8.076698 7.444527 6.350604 25 C 7.919044 8.924041 9.173560 8.481148 7.461416 26 C 9.048738 10.088808 10.430390 9.805593 8.779353 27 C 10.275354 11.253226 11.503355 10.835426 9.863215 28 C 10.512877 11.390702 11.470437 10.711318 9.816813 29 C 9.563087 10.378026 10.344489 9.516564 8.661265 30 C 8.235269 9.107349 9.142961 8.332726 7.410640 31 C 11.874684 12.704812 12.722646 11.944647 11.101133 32 H 5.080574 5.342143 5.606370 5.494552 5.187972 33 H 4.342698 5.493363 6.405751 6.273205 5.288760 34 H 1.082532 2.131238 3.404129 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889675 4.887317 3.922916 2.705107 37 H 7.373764 8.577653 9.255140 8.855636 7.743025 38 H 9.095104 10.202198 10.681299 10.143335 9.077806 39 H 11.158329 12.159840 12.469851 11.843448 10.861270 40 H 9.973836 10.692094 10.518544 9.628872 8.861478 41 H 7.565678 8.370798 8.294171 7.412850 6.527040 42 H 4.068833 5.030594 5.122520 4.188186 2.935942 43 H 4.478333 5.719131 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755428 3.029326 2.516822 1.405214 27 C 7.251153 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981652 3.770208 2.428847 30 C 5.122521 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920416 10.076463 11.420408 33 H 4.680932 5.300454 6.650929 7.248803 8.696741 34 H 3.901323 4.644152 6.322355 6.649233 8.022108 35 H 6.056277 7.133890 9.250811 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239174 4.873188 2.723105 2.752475 2.168672 39 H 8.187967 6.904097 5.071018 4.664931 3.412207 40 H 6.967250 6.204136 5.926434 4.637627 3.412122 41 H 4.487495 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906555 6.133696 5.936093 7.128256 43 H 2.765435 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561573 13.811932 14.033678 13.027201 11.697742 33 H 9.555852 10.908431 11.468522 10.769621 9.398353 34 H 9.038773 10.321379 10.698956 9.861166 8.512356 35 H 11.270719 12.297677 12.211105 11.068560 9.921873 36 H 6.274916 7.346566 7.334560 6.233368 4.932617 37 H 2.894056 4.230910 5.283694 5.316073 4.323679 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339659 9.488963 9.597126 8.568677 7.281086 43 H 7.718119 8.967590 9.323444 8.503228 7.176461 31 32 33 34 35 31 C 0.000000 32 H 15.394505 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088315 5.278543 3.877389 0.000000 35 H 13.419809 6.261017 7.391807 4.274613 0.000000 36 H 8.653606 6.856083 5.465398 4.526669 5.863210 37 H 6.619143 10.759337 7.263586 7.076420 10.179765 38 H 4.588182 12.562400 9.287656 8.956610 11.550594 39 H 2.678195 14.696092 11.626636 11.137056 13.265653 40 H 2.681361 13.367231 11.395939 10.372175 11.184422 41 H 4.606064 10.951499 8.968733 7.955469 9.059541 42 H 10.921235 4.594083 3.848875 4.532202 6.157657 43 H 10.699450 5.142672 2.790223 4.529263 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633443 2.222616 0.000000 39 H 8.349009 4.673790 2.454576 0.000000 40 H 6.552185 6.340690 4.963384 4.307750 0.000000 41 H 4.119603 4.806454 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516272 10.423542 8.900873 43 H 3.316839 6.057360 7.686120 9.792433 9.029836 41 42 43 41 H 0.000000 42 H 6.538348 0.000000 43 H 6.659958 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698863504 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000074 -0.000043 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2871 1385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.83D-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 0.000000191 -0.000000054 -0.000000215 2 9 -0.000000547 0.000000242 0.000000252 3 9 -0.000000280 0.000000138 0.000000084 4 8 -0.000000293 0.000000126 -0.000000165 5 1 0.000000043 0.000000127 -0.000000050 6 7 -0.000000547 0.000000378 -0.000000278 7 7 -0.000000459 0.000000360 -0.000000238 8 7 -0.000000382 0.000000267 -0.000000246 9 7 0.000000183 -0.000000162 0.000000036 10 7 0.000000836 -0.000000564 0.000000361 11 6 -0.000000502 0.000000401 -0.000000367 12 6 -0.000000283 0.000000230 -0.000000421 13 6 -0.000000164 0.000000210 -0.000000268 14 6 -0.000000038 -0.000000102 0.000000066 15 6 -0.000000365 0.000000496 0.000000009 16 6 -0.000000428 0.000000116 0.000000075 17 6 -0.000000539 -0.000000035 0.000000126 18 6 -0.000000577 0.000000245 0.000000215 19 6 -0.000000246 0.000000303 0.000000439 20 6 -0.000000428 0.000000077 0.000000063 21 6 -0.000000104 0.000000082 0.000000068 22 6 0.000000075 0.000000005 -0.000000102 23 6 0.000000280 -0.000000129 0.000000035 24 6 0.000000310 -0.000000154 -0.000000102 25 6 0.000000434 -0.000000291 0.000000107 26 6 0.000000556 -0.000000338 0.000000081 27 6 0.000000695 -0.000000421 0.000000120 28 6 0.000000632 -0.000000370 0.000000247 29 6 0.000000497 -0.000000394 0.000000208 30 6 0.000000385 -0.000000220 0.000000220 31 6 0.000000820 -0.000000574 0.000000114 32 1 -0.000000656 0.000000481 -0.000000307 33 1 -0.000000255 0.000000316 -0.000000434 34 1 -0.000000322 0.000000205 0.000000035 35 1 -0.000000654 0.000000248 0.000000349 36 1 -0.000000040 -0.000000020 0.000000001 37 1 0.000000400 -0.000000171 -0.000000113 38 1 0.000000602 -0.000000291 -0.000000025 39 1 0.000000793 -0.000000442 0.000000056 40 1 0.000000494 -0.000000416 0.000000288 41 1 0.000000284 -0.000000255 0.000000201 42 1 -0.000000227 0.000000158 -0.000000194 43 1 -0.000000174 0.000000193 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000836 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000044 Search for a local minimum. Step number 102 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= 1.55D-11 DEPred=-1.05D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 Eigenvalues --- 0.00070 0.00364 0.00471 0.00521 0.00891 Eigenvalues --- 0.01218 0.01475 0.01488 0.01624 0.01738 Eigenvalues --- 0.01759 0.01807 0.01954 0.01980 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02139 0.02160 0.02169 0.02240 Eigenvalues --- 0.02270 0.02310 0.02336 0.02421 0.02444 Eigenvalues --- 0.02516 0.03739 0.04604 0.04837 0.05515 Eigenvalues --- 0.05668 0.06291 0.06518 0.07153 0.07678 Eigenvalues --- 0.07890 0.08003 0.09502 0.12707 0.13222 Eigenvalues --- 0.15357 0.15479 0.15729 0.15918 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16297 0.17210 0.19206 0.19793 0.22036 Eigenvalues --- 0.22755 0.22877 0.23051 0.23420 0.23788 Eigenvalues --- 0.23950 0.24305 0.24507 0.24573 0.24902 Eigenvalues --- 0.25069 0.25123 0.25357 0.25767 0.25830 Eigenvalues --- 0.26287 0.27819 0.31330 0.32801 0.33777 Eigenvalues --- 0.34411 0.34685 0.35029 0.35147 0.35306 Eigenvalues --- 0.35384 0.35408 0.35474 0.35574 0.35692 Eigenvalues --- 0.35959 0.35985 0.36443 0.36875 0.38781 Eigenvalues --- 0.39221 0.39696 0.40515 0.41348 0.41922 Eigenvalues --- 0.42612 0.43177 0.44145 0.44385 0.44943 Eigenvalues --- 0.45161 0.45865 0.46066 0.46141 0.48143 Eigenvalues --- 0.48852 0.49735 0.50693 0.50790 0.51199 Eigenvalues --- 0.52279 0.53196 0.53713 0.54830 0.55160 Eigenvalues --- 0.58779 0.64867 1.25591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.40149460D-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: 0.38817 0.61183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003271 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 0.00000 -0.00000 0.00000 0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.652471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176977 5.324019 7.730576 2 9 0 -0.344253 7.440150 1.384536 3 9 0 2.915348 10.184018 4.809390 4 8 0 2.686187 5.923225 5.016101 5 1 0 1.735412 5.738936 4.989467 6 7 0 5.236108 6.059186 1.637511 7 7 0 4.965882 8.136665 2.516511 8 7 0 4.761266 7.181199 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067845 9.174044 15.990752 11 6 0 5.245779 7.410737 1.445526 12 6 0 4.924332 5.954578 2.918371 13 6 0 4.394760 7.545821 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988128 8.114301 4.089123 16 6 0 1.182032 7.417221 3.178972 17 6 0 0.432387 8.130332 2.249846 18 6 0 0.407828 9.530782 2.237804 19 6 0 1.238037 10.189710 3.119849 20 6 0 2.024333 9.510127 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598934 23 6 0 1.745904 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077551 6.425054 12.172556 27 6 0 0.734511 6.900028 13.431548 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762340 9.173460 12.570021 30 6 0 1.104901 8.688513 11.315141 31 6 0 0.219765 8.774273 14.936544 32 1 0 5.470908 7.871232 0.493521 33 1 0 4.804871 5.041990 3.483009 34 1 0 1.166303 6.335711 3.134649 35 1 0 -0.299564 10.040776 1.586732 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592157 4.604221 9.982736 38 1 0 1.201828 5.356302 12.037501 39 1 0 0.591707 6.210779 14.256187 40 1 0 0.638867 10.238804 12.729917 41 1 0 1.251220 9.371927 10.487416 42 1 0 4.648194 8.594791 4.955047 43 1 0 4.966109 6.936350 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684854 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928555 8.468974 7.352169 7.245709 27 C 6.088152 12.107270 9.480626 8.693845 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372950 8.116901 8.445528 8.378999 30 C 5.031726 10.113129 6.916579 7.058697 7.007974 31 C 8.225624 13.629194 10.574157 10.612582 10.509747 32 H 8.349446 5.898799 5.523277 5.657131 6.222070 33 H 5.002719 6.055430 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258576 7.723243 5.253965 5.122581 38 H 4.416057 10.964418 8.859378 7.198943 7.078552 39 H 6.773700 12.964057 10.508469 9.478857 9.348946 40 H 7.177346 11.726750 8.241366 9.072966 9.020298 41 H 4.984250 9.441384 5.972336 6.624800 6.607610 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266909 4.541336 4.596012 6.678351 13.789564 18 C 5.977008 4.774631 5.097619 6.925938 13.765795 19 C 5.936592 4.298353 4.645999 6.192456 12.976789 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792434 24 C 8.911350 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404388 26 C 11.332017 10.549309 9.482365 3.731145 4.842262 27 C 12.651905 11.771653 10.750405 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216099 10.946131 10.139623 4.228817 3.520029 30 C 10.846048 9.624324 8.787641 2.840785 4.844833 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675830 6.109614 7.846291 14.431934 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728851 38 H 11.177175 10.608853 9.457303 4.089597 5.640515 39 H 13.447097 12.675269 11.606784 5.838269 3.496379 40 H 12.713980 11.289628 10.589191 4.865103 3.502314 41 H 10.255457 8.880310 8.148344 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876998 7.209600 5.656113 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550535 10.032896 8.143138 7.334171 8.308104 27 C 12.817063 11.356732 9.378820 8.593872 9.504048 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122822 10.992622 8.711868 7.961546 8.634235 30 C 10.779095 9.621237 7.369362 6.586029 7.302407 31 C 14.461245 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871109 38 H 11.522334 9.867801 8.189745 7.385171 8.449943 39 H 13.682592 12.140155 10.260368 9.483564 10.437557 40 H 12.512357 11.531965 9.160546 8.449954 8.999852 41 H 10.077626 9.080774 6.732673 5.969644 6.562226 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048749 10.088825 10.430406 9.805604 8.779359 27 C 10.275363 11.253240 11.503370 10.835437 9.863220 28 C 10.512874 11.390699 11.470436 10.711319 9.816814 29 C 9.563071 10.378006 10.344471 9.516554 8.661261 30 C 8.235253 9.107328 9.142942 8.332714 7.410635 31 C 11.874681 12.704809 12.722644 11.944647 11.101134 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342709 5.493375 6.405762 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577653 9.255141 8.855637 7.743025 38 H 9.095126 10.202229 10.681329 10.143355 9.077815 39 H 11.158346 12.159864 12.469875 11.843465 10.861278 40 H 9.973811 10.692061 10.518513 9.628853 8.861470 41 H 7.565648 8.370759 8.294134 7.412826 6.527029 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981650 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300453 6.650924 7.248800 8.696737 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561563 13.811924 14.033680 13.027213 11.697753 33 H 9.555836 10.908417 11.468519 10.769628 9.398362 34 H 9.038784 10.321387 10.698952 9.861149 8.512338 35 H 11.270739 12.297695 12.211103 11.068538 9.921849 36 H 6.274914 7.346565 7.334562 6.233374 4.932623 37 H 2.894057 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339645 9.488952 9.597130 8.568697 7.281107 43 H 7.718098 8.967572 9.323444 8.503246 7.176481 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877402 0.000000 35 H 13.419807 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179766 38 H 4.588183 12.562380 9.287629 8.956633 11.550630 39 H 2.678195 14.696077 11.626615 11.137072 13.265683 40 H 2.681361 13.367251 11.395954 10.372150 11.184384 41 H 4.606064 10.951520 8.968752 7.955438 9.059497 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119614 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516243 10.423522 8.900904 43 H 3.316838 6.057359 7.686080 9.792404 9.029867 41 42 43 41 H 0.000000 42 H 6.538385 0.000000 43 H 6.659997 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698138496 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000045 0.000026 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.25D-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 0.000000145 -0.000000046 -0.000000099 2 9 -0.000000555 0.000000225 0.000000233 3 9 -0.000000305 0.000000132 0.000000063 4 8 -0.000000131 0.000000113 -0.000000148 5 1 -0.000000137 0.000000099 -0.000000061 6 7 -0.000000480 0.000000398 -0.000000385 7 7 -0.000000455 0.000000354 -0.000000254 8 7 -0.000000331 0.000000268 -0.000000280 9 7 0.000000171 -0.000000138 0.000000073 10 7 0.000000864 -0.000000584 0.000000302 11 6 -0.000000541 0.000000388 -0.000000322 12 6 -0.000000349 0.000000300 -0.000000381 13 6 -0.000000205 0.000000193 -0.000000222 14 6 -0.000000176 0.000000102 -0.000000096 15 6 -0.000000275 0.000000162 0.000000069 16 6 -0.000000373 0.000000156 0.000000082 17 6 -0.000000501 0.000000189 0.000000190 18 6 -0.000000542 0.000000203 0.000000269 19 6 -0.000000442 0.000000241 0.000000263 20 6 -0.000000322 0.000000171 0.000000137 21 6 -0.000000055 0.000000041 -0.000000008 22 6 0.000000081 -0.000000051 -0.000000015 23 6 0.000000312 -0.000000120 -0.000000082 24 6 0.000000315 -0.000000189 -0.000000007 25 6 0.000000429 -0.000000273 0.000000064 26 6 0.000000569 -0.000000326 0.000000006 27 6 0.000000678 -0.000000471 0.000000086 28 6 0.000000657 -0.000000435 0.000000178 29 6 0.000000531 -0.000000330 0.000000183 30 6 0.000000415 -0.000000307 0.000000153 31 6 0.000000741 -0.000000479 0.000000352 32 1 -0.000000651 0.000000465 -0.000000313 33 1 -0.000000264 0.000000278 -0.000000408 34 1 -0.000000339 0.000000174 0.000000028 35 1 -0.000000617 0.000000230 0.000000375 36 1 -0.000000073 0.000000038 0.000000037 37 1 0.000000405 -0.000000165 -0.000000130 38 1 0.000000577 -0.000000305 -0.000000024 39 1 0.000000773 -0.000000465 0.000000092 40 1 0.000000500 -0.000000364 0.000000310 41 1 0.000000303 -0.000000230 0.000000200 42 1 -0.000000228 0.000000193 -0.000000191 43 1 -0.000000118 0.000000162 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000013 Search for a local minimum. Step number 103 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= -3.27D-11 DEPred=-1.65D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00067 0.00362 0.00469 0.00521 0.00896 Eigenvalues --- 0.01222 0.01475 0.01486 0.01624 0.01738 Eigenvalues --- 0.01759 0.01804 0.01954 0.01992 0.02013 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02136 0.02161 0.02169 0.02236 Eigenvalues --- 0.02261 0.02311 0.02326 0.02421 0.02444 Eigenvalues --- 0.02517 0.03736 0.04606 0.04835 0.05515 Eigenvalues --- 0.05669 0.06320 0.06526 0.07172 0.07683 Eigenvalues --- 0.07896 0.08003 0.09507 0.12708 0.13214 Eigenvalues --- 0.15378 0.15476 0.15742 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16293 0.17205 0.19205 0.19792 0.22040 Eigenvalues --- 0.22765 0.22901 0.23054 0.23422 0.23788 Eigenvalues --- 0.23950 0.24305 0.24507 0.24576 0.24903 Eigenvalues --- 0.25069 0.25125 0.25363 0.25763 0.25829 Eigenvalues --- 0.26306 0.27821 0.31346 0.32815 0.33850 Eigenvalues --- 0.34409 0.34690 0.35030 0.35141 0.35305 Eigenvalues --- 0.35384 0.35408 0.35476 0.35575 0.35682 Eigenvalues --- 0.35959 0.35995 0.36461 0.36861 0.38794 Eigenvalues --- 0.39223 0.39653 0.40478 0.41354 0.41921 Eigenvalues --- 0.42586 0.43163 0.44169 0.44422 0.44947 Eigenvalues --- 0.45158 0.45878 0.46070 0.46139 0.48139 Eigenvalues --- 0.48842 0.49763 0.50707 0.50807 0.51166 Eigenvalues --- 0.52278 0.53200 0.53777 0.54825 0.55221 Eigenvalues --- 0.58825 0.64977 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.18701824D-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: 0.85459 0.14541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000476 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 3.38794 -0.00000 -0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 -0.00000 0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 -0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 0.00000 -0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 -0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 -0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 -0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.709031D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176979 5.324019 7.730577 2 9 0 -0.344253 7.440146 1.384536 3 9 0 2.915345 10.184018 4.809389 4 8 0 2.686189 5.923225 5.016101 5 1 0 1.735414 5.738935 4.989468 6 7 0 5.236109 6.059188 1.637511 7 7 0 4.965882 8.136667 2.516511 8 7 0 4.761267 7.181201 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174045 15.990752 11 6 0 5.245779 7.410739 1.445526 12 6 0 4.924333 5.954580 2.918371 13 6 0 4.394760 7.545823 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114300 4.089123 16 6 0 1.182032 7.417219 3.178972 17 6 0 0.432386 8.130329 2.249846 18 6 0 0.407825 9.530779 2.237804 19 6 0 1.238034 10.189708 3.119849 20 6 0 2.024331 9.510126 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745906 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077543 6.425054 12.172554 27 6 0 0.734503 6.900027 13.431546 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762348 9.173461 12.570023 30 6 0 1.104909 8.688513 11.315143 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871234 0.493521 33 1 0 4.804873 5.041992 3.483009 34 1 0 1.166304 6.335709 3.134650 35 1 0 -0.299567 10.040772 1.586732 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592160 4.604221 9.982737 38 1 0 1.201813 5.356301 12.037497 39 1 0 0.591692 6.210778 14.256184 40 1 0 0.638882 10.238805 12.729920 41 1 0 1.251235 9.371928 10.487420 42 1 0 4.648193 8.594793 4.955046 43 1 0 4.966110 6.936353 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754258 5.697453 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576997 5.684853 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928551 8.468974 7.352169 7.245708 27 C 6.088152 12.107266 9.480626 8.693845 8.580131 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372953 8.116900 8.445528 8.379000 30 C 5.031726 10.113132 6.916578 7.058697 7.007975 31 C 8.225624 13.629194 10.574157 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002720 6.055430 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416056 10.964411 8.859379 7.198943 7.078549 39 H 6.773700 12.964052 10.508469 9.478857 9.348944 40 H 7.177346 11.726755 8.241365 9.072966 9.020301 41 H 4.984250 9.441390 5.972335 6.624800 6.607613 42 H 4.950599 6.245500 2.355762 3.315187 4.079386 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266909 4.541336 4.596012 6.678351 13.789564 18 C 5.977007 4.774631 5.097619 6.925938 13.765795 19 C 5.936591 4.298353 4.645999 6.192456 12.976788 20 C 5.276627 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332019 10.549311 9.482367 3.731145 4.842262 27 C 12.651907 11.771654 10.750407 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216098 10.946129 10.139622 4.228817 3.520029 30 C 10.846046 9.624322 8.787640 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675830 6.109614 7.846291 14.431934 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177178 10.608856 9.457306 4.089598 5.640516 39 H 13.447100 12.675271 11.606787 5.838269 3.496379 40 H 12.713978 11.289625 10.589188 4.865103 3.502314 41 H 10.255454 8.880307 8.148340 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816436 25 C 10.440076 9.061154 7.016735 6.190188 7.090644 26 C 11.550537 10.032898 8.143140 7.334171 8.308103 27 C 12.817064 11.356734 9.378822 8.593872 9.504047 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122821 10.992620 8.711866 7.961546 8.634236 30 C 10.779093 9.621235 7.369360 6.586029 7.302408 31 C 14.461245 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926671 6.569236 5.719339 6.871108 38 H 11.522337 9.867804 8.189749 7.385171 8.449941 39 H 13.682594 12.140157 10.260371 9.483564 10.437555 40 H 12.512355 11.531963 9.160543 8.449954 8.999854 41 H 10.077623 9.080772 6.732669 5.969643 6.562228 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713990 24 C 6.612308 7.705744 8.076698 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461416 26 C 9.048747 10.088821 10.430403 9.805602 8.779358 27 C 10.275361 11.253237 11.503367 10.835435 9.863219 28 C 10.512873 11.390699 11.470435 10.711318 9.816814 29 C 9.563073 10.378008 10.344473 9.516556 8.661262 30 C 8.235254 9.107330 9.142944 8.332716 7.410635 31 C 11.874681 12.704809 12.722644 11.944647 11.101134 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342709 5.493375 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095122 10.202224 10.681324 10.143352 9.077813 39 H 11.158343 12.159860 12.469871 11.843462 10.861277 40 H 9.973815 10.692066 10.518517 9.628856 8.861471 41 H 7.565652 8.370764 8.294139 7.412829 6.527031 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420408 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561564 13.811925 14.033680 13.027211 11.697752 33 H 9.555838 10.908419 11.468520 10.769627 9.398360 34 H 9.038781 10.321385 10.698952 9.861150 8.512340 35 H 11.270735 12.297691 12.211103 11.068540 9.921852 36 H 6.274914 7.346565 7.334562 6.233373 4.932622 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339648 9.488954 9.597130 8.568694 7.281104 43 H 7.718101 8.967575 9.323444 8.503243 7.176479 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419806 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263583 7.076419 10.179765 38 H 4.588183 12.562383 9.287632 8.956629 11.550624 39 H 2.678195 14.696079 11.626618 11.137069 13.265678 40 H 2.681361 13.367248 11.395952 10.372153 11.184389 41 H 4.606064 10.951517 8.968749 7.955442 9.059502 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222619 0.000000 39 H 8.349007 4.673790 2.454577 0.000000 40 H 6.552192 6.340686 4.963384 4.307750 0.000000 41 H 4.119612 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516248 10.423525 8.900900 43 H 3.316838 6.057359 7.686086 9.792408 9.029863 41 42 43 41 H 0.000000 42 H 6.538380 0.000000 43 H 6.659992 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698133268 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000006 -0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2927 229. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 4 cycles NFock= 4 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 0.000000152 -0.000000051 -0.000000129 2 9 -0.000000531 0.000000251 0.000000264 3 9 -0.000000261 0.000000166 0.000000094 4 8 -0.000000135 0.000000133 -0.000000144 5 1 -0.000000142 0.000000090 -0.000000062 6 7 -0.000000479 0.000000393 -0.000000404 7 7 -0.000000457 0.000000318 -0.000000245 8 7 -0.000000336 0.000000287 -0.000000275 9 7 0.000000178 -0.000000094 0.000000038 10 7 0.000000859 -0.000000582 0.000000311 11 6 -0.000000541 0.000000407 -0.000000317 12 6 -0.000000347 0.000000320 -0.000000366 13 6 -0.000000210 0.000000182 -0.000000237 14 6 -0.000000160 0.000000133 -0.000000099 15 6 -0.000000317 0.000000109 0.000000037 16 6 -0.000000375 0.000000206 0.000000077 17 6 -0.000000464 0.000000239 0.000000217 18 6 -0.000000525 0.000000183 0.000000300 19 6 -0.000000502 0.000000169 0.000000187 20 6 -0.000000372 0.000000139 0.000000112 21 6 -0.000000046 0.000000033 -0.000000042 22 6 0.000000085 -0.000000044 -0.000000030 23 6 0.000000312 -0.000000164 -0.000000079 24 6 0.000000310 -0.000000186 0.000000015 25 6 0.000000428 -0.000000267 0.000000079 26 6 0.000000559 -0.000000328 0.000000059 27 6 0.000000674 -0.000000391 0.000000110 28 6 0.000000652 -0.000000435 0.000000202 29 6 0.000000510 -0.000000372 0.000000249 30 6 0.000000403 -0.000000274 0.000000173 31 6 0.000000773 -0.000000521 0.000000236 32 1 -0.000000650 0.000000463 -0.000000315 33 1 -0.000000265 0.000000268 -0.000000404 34 1 -0.000000336 0.000000189 0.000000033 35 1 -0.000000593 0.000000217 0.000000399 36 1 -0.000000073 0.000000038 0.000000040 37 1 0.000000398 -0.000000195 -0.000000108 38 1 0.000000586 -0.000000321 -0.000000029 39 1 0.000000782 -0.000000459 0.000000076 40 1 0.000000497 -0.000000377 0.000000300 41 1 0.000000300 -0.000000226 0.000000185 42 1 -0.000000225 0.000000188 -0.000000191 43 1 -0.000000116 0.000000163 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000010 Search for a local minimum. Step number 104 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00066 0.00374 0.00470 0.00520 0.00891 Eigenvalues --- 0.01219 0.01475 0.01487 0.01624 0.01738 Eigenvalues --- 0.01759 0.01807 0.01954 0.01980 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02239 Eigenvalues --- 0.02265 0.02311 0.02331 0.02421 0.02444 Eigenvalues --- 0.02514 0.03737 0.04607 0.04836 0.05516 Eigenvalues --- 0.05667 0.06296 0.06513 0.07159 0.07678 Eigenvalues --- 0.07898 0.08004 0.09501 0.12714 0.13249 Eigenvalues --- 0.15358 0.15489 0.15728 0.15918 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17213 0.19209 0.19776 0.22036 Eigenvalues --- 0.22751 0.22881 0.23051 0.23413 0.23788 Eigenvalues --- 0.23948 0.24307 0.24504 0.24572 0.24903 Eigenvalues --- 0.25069 0.25123 0.25362 0.25765 0.25830 Eigenvalues --- 0.26292 0.27822 0.31338 0.32801 0.33881 Eigenvalues --- 0.34408 0.34676 0.35031 0.35145 0.35303 Eigenvalues --- 0.35383 0.35407 0.35478 0.35575 0.35685 Eigenvalues --- 0.35960 0.36002 0.36434 0.36853 0.38808 Eigenvalues --- 0.39203 0.39618 0.40483 0.41353 0.41920 Eigenvalues --- 0.42601 0.43147 0.44157 0.44421 0.44948 Eigenvalues --- 0.45159 0.45867 0.46071 0.46138 0.48119 Eigenvalues --- 0.48830 0.49763 0.50695 0.50808 0.51155 Eigenvalues --- 0.52278 0.53201 0.53722 0.54818 0.55171 Eigenvalues --- 0.58797 0.64960 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.22673967D-14. 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= 6.64859329D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001476 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 -0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 -0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 -0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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0.00000 -3.13491 D63 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08456 0.00000 0.00000 0.00002 0.00002 -3.08453 D80 0.05682 0.00000 0.00000 0.00002 0.00002 0.05684 D81 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-0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.464819D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176972 5.324019 7.730575 2 9 0 -0.344252 7.440158 1.384534 3 9 0 2.915353 10.184018 4.809391 4 8 0 2.686183 5.923225 5.016100 5 1 0 1.735407 5.738938 4.989466 6 7 0 5.236106 6.059181 1.637512 7 7 0 4.965884 8.136661 2.516512 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990753 11 6 0 5.245781 7.410732 1.445527 12 6 0 4.924330 5.954574 2.918372 13 6 0 4.394760 7.545818 4.820638 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182032 7.417225 3.178970 17 6 0 0.432389 8.130338 2.249845 18 6 0 0.407833 9.530789 2.237803 19 6 0 1.238043 10.189714 3.119849 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745901 5.482402 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077569 6.425056 12.172560 27 6 0 0.734529 6.900028 13.431553 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762323 9.173458 12.570018 30 6 0 1.104883 8.688511 11.315137 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470910 7.871227 0.493522 33 1 0 4.804867 5.041986 3.483010 34 1 0 1.166301 6.335715 3.134648 35 1 0 -0.299557 10.040784 1.586730 36 1 0 2.528200 8.913195 6.597673 37 1 0 1.592151 4.604221 9.982735 38 1 0 1.201861 5.356305 12.037508 39 1 0 0.591739 6.210781 14.256195 40 1 0 0.638836 10.238801 12.729911 41 1 0 1.251190 9.371925 10.487409 42 1 0 4.648196 8.594787 4.955048 43 1 0 4.966107 6.936346 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697455 4.235026 4.857267 7 N 6.547934 5.473942 3.695084 4.042805 4.722347 8 N 5.319718 5.520248 3.771519 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616470 11.772659 11.665332 11 C 7.298890 5.590443 4.943439 4.638233 5.260905 12 C 5.576995 5.684854 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706612 10.928564 8.468973 7.352169 7.245712 27 C 6.088151 12.107278 9.480625 8.693845 8.580135 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372946 8.116903 8.445528 8.378997 30 C 5.031726 10.113123 6.916580 7.058696 7.007971 31 C 8.225624 13.629195 10.574158 10.612582 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002718 6.055432 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964432 8.859376 7.198943 7.078557 39 H 6.773700 12.964070 10.508468 9.478858 9.348950 40 H 7.177346 11.726740 8.241369 9.072966 9.020295 41 H 4.984250 9.441372 5.972339 6.624799 6.607605 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598613 5.629370 12.991935 17 C 5.266910 4.541336 4.596012 6.678352 13.789565 18 C 5.977009 4.774631 5.097620 6.925939 13.765797 19 C 5.936593 4.298353 4.646000 6.192457 12.976791 20 C 5.276629 3.572546 3.634058 5.083586 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911349 8.073189 7.028854 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332013 10.549305 9.482361 3.731145 4.842262 27 C 12.651901 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958828 11.054003 5.079760 2.596639 29 C 12.216102 10.946134 10.139627 4.228818 3.520029 30 C 10.846050 9.624327 8.787645 2.840786 4.844833 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223413 35 H 6.819040 5.675830 6.109614 7.846292 14.431937 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348689 7.728850 38 H 11.177168 10.608846 9.457295 4.089596 5.640516 39 H 13.447092 12.675264 11.606778 5.838269 3.496379 40 H 12.713985 11.289634 10.589197 4.865104 3.502314 41 H 10.255462 8.880317 8.148351 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907399 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016734 6.190188 7.090645 26 C 11.550531 10.032891 8.143133 7.334170 8.308107 27 C 12.817060 11.356728 9.378816 8.593872 9.504051 28 C 13.086505 11.800914 9.638317 8.875975 9.655150 29 C 12.122825 10.992624 8.711872 7.961547 8.634234 30 C 10.779098 9.621240 7.369366 6.586030 7.302406 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701002 7.926670 6.569236 5.719339 6.871109 38 H 11.522327 9.867793 8.189737 7.385169 8.449947 39 H 13.682587 12.140148 10.260362 9.483563 10.437560 40 H 12.512363 11.531970 9.160552 8.449956 8.999850 41 H 10.077632 9.080780 6.732682 5.969646 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311478 7.842807 6.713991 24 C 6.612310 7.705746 8.076700 7.444528 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048755 10.088832 10.430413 9.805609 8.779362 27 C 10.275368 11.253246 11.503376 10.835441 9.863223 28 C 10.512875 11.390701 11.470438 10.711320 9.816815 29 C 9.563069 10.378002 10.344468 9.516553 8.661261 30 C 8.235249 9.107323 9.142938 8.332712 7.410634 31 C 11.874682 12.704810 12.722646 11.944649 11.101135 32 H 5.080574 5.342144 5.606373 5.494556 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095135 10.202240 10.681340 10.143362 9.077818 39 H 11.158353 12.159874 12.469884 11.843471 10.861282 40 H 9.973806 10.692054 10.518506 9.628849 8.861469 41 H 7.565640 8.370750 8.294124 7.412820 6.527027 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250814 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223348 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811921 14.033680 13.027216 11.697756 33 H 9.555831 10.908413 11.468518 10.769630 9.398364 34 H 9.038789 10.321392 10.698953 9.861146 8.512334 35 H 11.270747 12.297703 12.211106 11.068534 9.921844 36 H 6.274913 7.346565 7.334563 6.233375 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339640 9.488948 9.597130 8.568701 7.281112 43 H 7.718090 8.967566 9.323443 8.503250 7.176487 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278541 3.877402 0.000000 35 H 13.419809 6.261020 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619138 10.759334 7.263581 7.076420 10.179767 38 H 4.588183 12.562373 9.287620 8.956642 11.550643 39 H 2.678195 14.696072 11.626609 11.137079 13.265695 40 H 2.681361 13.367256 11.395958 10.372144 11.184376 41 H 4.606064 10.951526 8.968757 7.955431 9.059485 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699450 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516234 10.423515 8.900912 43 H 3.316838 6.057358 7.686066 9.792394 9.029875 41 42 43 41 H 0.000000 42 H 6.538396 0.000000 43 H 6.660008 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697715562 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000020 0.000012 -0.000007 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 0.000000149 -0.000000041 -0.000000117 2 9 -0.000000564 0.000000214 0.000000218 3 9 -0.000000316 0.000000120 0.000000050 4 8 -0.000000123 0.000000119 -0.000000146 5 1 -0.000000148 0.000000095 -0.000000064 6 7 -0.000000470 0.000000399 -0.000000400 7 7 -0.000000453 0.000000346 -0.000000258 8 7 -0.000000320 0.000000267 -0.000000295 9 7 0.000000187 -0.000000124 0.000000023 10 7 0.000000863 -0.000000580 0.000000313 11 6 -0.000000550 0.000000401 -0.000000314 12 6 -0.000000359 0.000000307 -0.000000362 13 6 -0.000000222 0.000000183 -0.000000210 14 6 -0.000000192 0.000000146 -0.000000094 15 6 -0.000000268 0.000000145 0.000000070 16 6 -0.000000349 0.000000165 0.000000106 17 6 -0.000000501 0.000000215 0.000000197 18 6 -0.000000517 0.000000234 0.000000284 19 6 -0.000000455 0.000000180 0.000000258 20 6 -0.000000324 0.000000186 0.000000134 21 6 -0.000000052 0.000000031 -0.000000023 22 6 0.000000079 -0.000000033 -0.000000010 23 6 0.000000318 -0.000000137 -0.000000091 24 6 0.000000304 -0.000000178 0.000000026 25 6 0.000000426 -0.000000255 0.000000070 26 6 0.000000569 -0.000000327 0.000000012 27 6 0.000000671 -0.000000433 0.000000101 28 6 0.000000656 -0.000000430 0.000000191 29 6 0.000000526 -0.000000344 0.000000213 30 6 0.000000416 -0.000000306 0.000000152 31 6 0.000000751 -0.000000500 0.000000298 32 1 -0.000000650 0.000000464 -0.000000315 33 1 -0.000000264 0.000000275 -0.000000405 34 1 -0.000000345 0.000000170 0.000000027 35 1 -0.000000618 0.000000224 0.000000379 36 1 -0.000000075 0.000000027 0.000000043 37 1 0.000000403 -0.000000192 -0.000000114 38 1 0.000000574 -0.000000320 -0.000000029 39 1 0.000000772 -0.000000468 0.000000088 40 1 0.000000503 -0.000000370 0.000000307 41 1 0.000000307 -0.000000230 0.000000198 42 1 -0.000000227 0.000000190 -0.000000194 43 1 -0.000000111 0.000000164 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000010 Search for a local minimum. Step number 105 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 Trust test= 0.00D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00065 0.00372 0.00468 0.00520 0.00894 Eigenvalues --- 0.01221 0.01475 0.01486 0.01624 0.01738 Eigenvalues --- 0.01759 0.01805 0.01954 0.01987 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02136 0.02161 0.02169 0.02237 Eigenvalues --- 0.02261 0.02311 0.02326 0.02421 0.02444 Eigenvalues --- 0.02516 0.03736 0.04607 0.04833 0.05516 Eigenvalues --- 0.05667 0.06307 0.06522 0.07170 0.07676 Eigenvalues --- 0.07900 0.08004 0.09504 0.12716 0.13256 Eigenvalues --- 0.15364 0.15483 0.15738 0.15919 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17203 0.19208 0.19786 0.22039 Eigenvalues --- 0.22764 0.22894 0.23054 0.23415 0.23789 Eigenvalues --- 0.23947 0.24305 0.24505 0.24574 0.24903 Eigenvalues --- 0.25069 0.25125 0.25366 0.25763 0.25828 Eigenvalues --- 0.26301 0.27823 0.31352 0.32813 0.33918 Eigenvalues --- 0.34407 0.34676 0.35031 0.35143 0.35302 Eigenvalues --- 0.35384 0.35408 0.35478 0.35576 0.35680 Eigenvalues --- 0.35960 0.36008 0.36437 0.36850 0.38811 Eigenvalues --- 0.39208 0.39597 0.40470 0.41355 0.41920 Eigenvalues --- 0.42592 0.43163 0.44163 0.44442 0.44949 Eigenvalues --- 0.45158 0.45876 0.46072 0.46136 0.48123 Eigenvalues --- 0.48836 0.49771 0.50696 0.50802 0.51150 Eigenvalues --- 0.52280 0.53197 0.53745 0.54817 0.55201 Eigenvalues --- 0.58816 0.65015 1.25591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.62971903D-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= 6.50473917D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 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0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00004 -0.00004 -3.08458 D80 0.05684 -0.00000 0.00000 -0.00004 -0.00004 0.05680 D81 0.06746 -0.00000 0.00000 -0.00005 -0.00005 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00004 -0.00004 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.753909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344252 7.440135 1.384536 3 9 0 2.915338 10.184018 4.809388 4 8 0 2.686193 5.923224 5.016102 5 1 0 1.735418 5.738932 4.989468 6 7 0 5.236111 6.059196 1.637510 7 7 0 4.965881 8.136674 2.516511 8 7 0 4.761267 7.181207 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067842 9.174047 15.990752 11 6 0 5.245779 7.410747 1.445526 12 6 0 4.924335 5.954586 2.918370 13 6 0 4.394760 7.545827 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988126 8.114297 4.089122 16 6 0 1.182032 7.417213 3.178972 17 6 0 0.432385 8.130321 2.249845 18 6 0 0.407820 9.530771 2.237802 19 6 0 1.238026 10.189702 3.119848 20 6 0 2.024325 9.510123 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745910 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077521 6.425052 12.172549 27 6 0 0.734481 6.900026 13.431542 28 6 0 0.573810 8.280422 13.638678 29 6 0 0.762371 9.173463 12.570028 30 6 0 1.104931 8.688515 11.315148 31 6 0 0.219767 8.774275 14.936544 32 1 0 5.470907 7.871243 0.493521 33 1 0 4.804876 5.041998 3.483007 34 1 0 1.166308 6.335703 3.134650 35 1 0 -0.299573 10.040761 1.586730 36 1 0 2.528195 8.913195 6.597672 37 1 0 1.592167 4.604220 9.982738 38 1 0 1.201772 5.356298 12.037489 39 1 0 0.591653 6.210776 14.256175 40 1 0 0.638922 10.238809 12.729929 41 1 0 1.251273 9.371930 10.487428 42 1 0 4.648190 8.594797 4.955047 43 1 0 4.966111 6.936358 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857421 5.754254 5.697452 4.235027 4.857267 7 N 6.547936 5.473943 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777765 4.227816 4.255530 10 N 9.385757 14.711370 11.616467 11.772659 11.665334 11 C 7.298892 5.590442 4.943437 4.638235 5.260906 12 C 5.576998 5.684850 5.049764 3.067694 3.808562 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115092 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933669 4.883936 25 C 4.012792 9.845776 7.107444 6.396317 6.323454 26 C 4.706612 10.928544 8.468975 7.352169 7.245705 27 C 6.088152 12.107260 9.480626 8.693845 8.580129 28 C 6.798245 12.317180 9.330745 9.185171 9.089408 29 C 6.343471 11.372963 8.116898 8.445528 8.379004 30 C 5.031726 10.113142 6.916575 7.058697 7.007980 31 C 8.225625 13.629196 10.574155 10.612583 10.509749 32 H 8.349448 5.898800 5.523276 5.657132 6.222071 33 H 5.002721 6.055425 5.636490 2.759666 3.489515 34 H 4.813266 2.562120 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964396 8.859381 7.198943 7.078544 39 H 6.773701 12.964040 10.508470 9.478857 9.348940 40 H 7.177346 11.726771 8.241362 9.072966 9.020306 41 H 4.984250 9.441408 5.972331 6.624800 6.607620 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615690 14.421154 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544872 3.908195 3.598612 5.629370 12.991935 17 C 5.266906 4.541337 4.596011 6.678351 13.789565 18 C 5.977004 4.774632 5.097618 6.925938 13.765796 19 C 5.936589 4.298353 4.645998 6.192456 12.976788 20 C 5.276625 3.572545 3.634057 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332024 10.549315 9.482372 3.731146 4.842262 27 C 12.651911 11.771658 10.750411 4.874951 3.516312 28 C 13.065180 11.958827 11.054003 5.079759 2.596639 29 C 12.216095 10.946124 10.139617 4.228816 3.520029 30 C 10.846043 9.624317 8.787635 2.840784 4.844834 31 C 14.470648 13.311248 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345248 4.249981 3.708039 5.831786 13.223415 35 H 6.819035 5.675831 6.109613 7.846291 14.431935 36 H 6.330982 4.816759 4.216971 2.561369 9.748713 37 H 9.221611 8.922147 7.689552 3.348689 7.728853 38 H 11.177187 10.608865 9.457316 4.089599 5.640515 39 H 13.447106 12.675277 11.606794 5.838270 3.496379 40 H 12.713972 11.289617 10.589180 4.865102 3.502314 41 H 10.255447 8.880298 8.148331 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253927 3.828359 2.578790 1.575947 0.000000 16 C 4.418022 4.026415 3.610156 2.582516 1.401459 17 C 4.932899 5.035709 4.759309 3.858676 2.409051 18 C 5.341167 5.800964 5.148469 4.392151 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771184 5.907397 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440077 9.061155 7.016735 6.190188 7.090644 26 C 11.550541 10.032903 8.143146 7.334172 8.308100 27 C 12.817068 11.356739 9.378826 8.593873 9.504045 28 C 13.086505 11.800915 9.638316 8.875975 9.655149 29 C 12.122816 10.992617 8.711861 7.961545 8.634238 30 C 10.779089 9.621232 7.369355 6.586028 7.302411 31 C 14.461244 13.210606 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687515 37 H 9.701004 7.926672 6.569236 5.719339 6.871108 38 H 11.522345 9.867814 8.189759 7.385173 8.449937 39 H 13.682600 12.140164 10.260378 9.483566 10.437552 40 H 12.512347 11.531956 9.160534 8.449952 8.999858 41 H 10.077615 9.080764 6.732658 5.969641 6.562234 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612309 7.705744 8.076697 7.444527 6.350604 25 C 7.919043 8.924040 9.173559 8.481148 7.461416 26 C 9.048742 10.088815 10.430397 9.805598 8.779356 27 C 10.275358 11.253231 11.503361 10.835430 9.863217 28 C 10.512874 11.390700 11.470436 10.711318 9.816813 29 C 9.563079 10.378016 10.344480 9.516559 8.661263 30 C 8.235261 9.107338 9.142951 8.332720 7.410637 31 C 11.874682 12.704810 12.722644 11.944647 11.101134 32 H 5.080574 5.342144 5.606372 5.494554 5.187973 33 H 4.342705 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095113 10.202212 10.681313 10.143344 9.077810 39 H 11.158336 12.159851 12.469861 11.843455 10.861274 40 H 9.973824 10.692078 10.518529 9.628863 8.861474 41 H 7.565663 8.370779 8.294153 7.412838 6.527035 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901322 4.644150 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250811 8.982445 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906556 6.133697 5.936094 7.128257 43 H 2.765434 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561568 13.811928 14.033679 13.027207 11.697747 33 H 9.555844 10.908424 11.468521 10.769624 9.398357 34 H 9.038777 10.321382 10.698953 9.861157 8.512346 35 H 11.270728 12.297685 12.211104 11.068549 9.921861 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488959 9.597128 8.568687 7.281096 43 H 7.718109 8.967582 9.323444 8.503237 7.176471 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088312 5.278543 3.877397 0.000000 35 H 13.419807 6.261019 7.391814 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263584 7.076419 10.179765 38 H 4.588183 12.562390 9.287642 8.956620 11.550610 39 H 2.678195 14.696085 11.626626 11.137062 13.265666 40 H 2.681361 13.367241 11.395946 10.372162 11.184404 41 H 4.606064 10.951509 8.968742 7.955454 9.059519 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699451 5.142673 2.790222 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516259 10.423533 8.900888 43 H 3.316839 6.057360 7.686101 9.792419 9.029851 41 42 43 41 H 0.000000 42 H 6.538366 0.000000 43 H 6.659977 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698454531 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000038 -0.000022 0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000178 -0.000000073 -0.000000203 2 9 -0.000000534 0.000000253 0.000000268 3 9 -0.000000250 0.000000169 0.000000105 4 8 -0.000000193 0.000000138 -0.000000152 5 1 -0.000000077 0.000000097 -0.000000056 6 7 -0.000000505 0.000000393 -0.000000371 7 7 -0.000000459 0.000000311 -0.000000240 8 7 -0.000000359 0.000000294 -0.000000250 9 7 0.000000181 -0.000000131 0.000000021 10 7 0.000000850 -0.000000577 0.000000326 11 6 -0.000000522 0.000000408 -0.000000341 12 6 -0.000000321 0.000000295 -0.000000381 13 6 -0.000000194 0.000000192 -0.000000252 14 6 -0.000000104 0.000000059 -0.000000038 15 6 -0.000000360 0.000000253 0.000000007 16 6 -0.000000388 0.000000184 0.000000086 17 6 -0.000000470 0.000000177 0.000000193 18 6 -0.000000529 0.000000228 0.000000298 19 6 -0.000000430 0.000000137 0.000000246 20 6 -0.000000431 0.000000112 0.000000067 21 6 -0.000000063 0.000000046 -0.000000010 22 6 0.000000077 0.000000008 -0.000000041 23 6 0.000000292 -0.000000172 -0.000000008 24 6 0.000000312 -0.000000129 -0.000000039 25 6 0.000000429 -0.000000272 0.000000097 26 6 0.000000556 -0.000000332 0.000000070 27 6 0.000000683 -0.000000418 0.000000114 28 6 0.000000643 -0.000000408 0.000000219 29 6 0.000000507 -0.000000373 0.000000218 30 6 0.000000398 -0.000000252 0.000000183 31 6 0.000000787 -0.000000532 0.000000214 32 1 -0.000000653 0.000000468 -0.000000311 33 1 -0.000000261 0.000000280 -0.000000413 34 1 -0.000000329 0.000000200 0.000000031 35 1 -0.000000602 0.000000217 0.000000392 36 1 -0.000000060 0.000000010 0.000000024 37 1 0.000000395 -0.000000207 -0.000000096 38 1 0.000000592 -0.000000318 -0.000000028 39 1 0.000000783 -0.000000455 0.000000073 40 1 0.000000497 -0.000000387 0.000000299 41 1 0.000000296 -0.000000239 0.000000193 42 1 -0.000000225 0.000000172 -0.000000191 43 1 -0.000000138 0.000000174 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000850 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 106 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= -5.00D-12 DEPred=-2.75D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00066 0.00369 0.00470 0.00520 0.00892 Eigenvalues --- 0.01218 0.01475 0.01488 0.01624 0.01738 Eigenvalues --- 0.01759 0.01807 0.01954 0.01981 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02239 Eigenvalues --- 0.02266 0.02312 0.02332 0.02421 0.02444 Eigenvalues --- 0.02515 0.03736 0.04604 0.04834 0.05516 Eigenvalues --- 0.05667 0.06297 0.06524 0.07160 0.07672 Eigenvalues --- 0.07899 0.08008 0.09504 0.12719 0.13248 Eigenvalues --- 0.15366 0.15493 0.15736 0.15918 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16299 0.17218 0.19223 0.19803 0.22038 Eigenvalues --- 0.22764 0.22890 0.23054 0.23411 0.23788 Eigenvalues --- 0.23949 0.24308 0.24507 0.24581 0.24903 Eigenvalues --- 0.25069 0.25125 0.25364 0.25768 0.25836 Eigenvalues --- 0.26292 0.27821 0.31356 0.32838 0.33950 Eigenvalues --- 0.34409 0.34662 0.35032 0.35150 0.35301 Eigenvalues --- 0.35383 0.35407 0.35477 0.35577 0.35688 Eigenvalues --- 0.35960 0.36011 0.36424 0.36830 0.38816 Eigenvalues --- 0.39203 0.39572 0.40475 0.41357 0.41920 Eigenvalues --- 0.42599 0.43158 0.44153 0.44445 0.44951 Eigenvalues --- 0.45157 0.45867 0.46072 0.46133 0.48106 Eigenvalues --- 0.48838 0.49766 0.50699 0.50798 0.51160 Eigenvalues --- 0.52284 0.53180 0.53711 0.54803 0.55177 Eigenvalues --- 0.58807 0.65018 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.97734817D-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= 6.64402768D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003528 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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0.00000 0.00000 0.00006 0.00006 0.06747 D82 -3.07440 0.00000 0.00000 0.00006 0.00006 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.824868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176968 5.324019 7.730575 2 9 0 -0.344252 7.440164 1.384533 3 9 0 2.915357 10.184018 4.809391 4 8 0 2.686180 5.923225 5.016099 5 1 0 1.735404 5.738940 4.989466 6 7 0 5.236105 6.059178 1.637513 7 7 0 4.965885 8.136657 2.516513 8 7 0 4.761265 7.181192 3.467746 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410728 1.445528 12 6 0 4.924327 5.954571 2.918372 13 6 0 4.394759 7.545815 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988130 8.114304 4.089122 16 6 0 1.182032 7.417228 3.178970 17 6 0 0.432390 8.130343 2.249844 18 6 0 0.407837 9.530794 2.237802 19 6 0 1.238048 10.189717 3.119849 20 6 0 2.024340 9.510130 4.007810 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183978 7.111989 7.598934 23 6 0 1.745898 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077583 6.425057 12.172563 27 6 0 0.734543 6.900029 13.431556 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762308 9.173457 12.570015 30 6 0 1.104869 8.688510 11.315134 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470912 7.871223 0.493523 33 1 0 4.804863 5.041983 3.483010 34 1 0 1.166299 6.335719 3.134647 35 1 0 -0.299551 10.040790 1.586730 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592146 4.604222 9.982734 38 1 0 1.201888 5.356307 12.037514 39 1 0 0.591765 6.210782 14.256201 40 1 0 0.638811 10.238798 12.729905 41 1 0 1.251165 9.371923 10.487404 42 1 0 4.648197 8.594784 4.955048 43 1 0 4.966105 6.936342 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697455 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520249 3.771519 2.878517 3.681245 9 N 2.616288 7.703123 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616471 11.772659 11.665331 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576994 5.684855 5.049766 3.067693 3.808564 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012792 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928571 8.468973 7.352169 7.245714 27 C 6.088151 12.107283 9.480625 8.693845 8.580136 28 C 6.798244 12.317182 9.330748 9.185171 9.089407 29 C 6.343470 11.372941 8.116904 8.445527 8.378994 30 C 5.031726 10.113119 6.916582 7.058696 7.007969 31 C 8.225624 13.629196 10.574159 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453579 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723244 5.253965 5.122581 38 H 4.416056 10.964443 8.859375 7.198943 7.078561 39 H 6.773700 12.964079 10.508468 9.478858 9.348953 40 H 7.177345 11.726732 8.241371 9.072965 9.020291 41 H 4.984250 9.441362 5.972341 6.624799 6.607600 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904143 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598613 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789566 18 C 5.977009 4.774631 5.097620 6.925940 13.765798 19 C 5.936593 4.298353 4.646000 6.192457 12.976792 20 C 5.276629 3.572545 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883872 4.869693 1.343314 8.930028 23 C 8.505344 8.025893 6.844113 2.312913 7.792433 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332010 10.549302 9.482357 3.731144 4.842262 27 C 12.651899 11.771647 10.750398 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216104 10.946137 10.139629 4.228818 3.520029 30 C 10.846053 9.624330 8.787648 2.840786 4.844833 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249979 3.708040 5.831786 13.223413 35 H 6.819040 5.675830 6.109614 7.846293 14.431938 36 H 6.330983 4.816760 4.216972 2.561370 9.748716 37 H 9.221608 8.922146 7.689550 3.348689 7.728849 38 H 11.177162 10.608840 9.457288 4.089596 5.640516 39 H 13.447087 12.675259 11.606774 5.838268 3.496379 40 H 12.713989 11.289639 10.589201 4.865105 3.502314 41 H 10.255467 8.880323 8.148356 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341168 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816438 25 C 10.440075 9.061152 7.016734 6.190188 7.090646 26 C 11.550528 10.032888 8.143129 7.334169 8.308109 27 C 12.817057 11.356725 9.378813 8.593871 9.504052 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122828 10.992626 8.711875 7.961548 8.634233 30 C 10.779101 9.621242 7.369370 6.586031 7.302405 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871110 38 H 11.522321 9.867787 8.189730 7.385168 8.449950 39 H 13.682583 12.140144 10.260357 9.483563 10.437563 40 H 12.512367 11.531974 9.160557 8.449957 8.999848 41 H 10.077637 9.080785 6.732688 5.969647 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516284 4.321196 23 C 6.512957 7.711422 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076701 7.444529 6.350605 25 C 7.919044 8.924043 9.173563 8.481152 7.461418 26 C 9.048758 10.088837 10.430419 9.805613 8.779364 27 C 10.275372 11.253251 11.503381 10.835445 9.863225 28 C 10.512875 11.390702 11.470439 10.711322 9.816816 29 C 9.563066 10.377999 10.344465 9.516551 8.661261 30 C 8.235246 9.107320 9.142935 8.332710 7.410633 31 C 11.874682 12.704811 12.722647 11.944651 11.101136 32 H 5.080574 5.342144 5.606373 5.494555 5.187975 33 H 4.342711 5.493377 6.405763 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095141 10.202249 10.681348 10.143368 9.077821 39 H 11.158359 12.159882 12.469892 11.843476 10.861284 40 H 9.973801 10.692048 10.518500 9.628846 8.861467 41 H 7.565634 8.370741 8.294117 7.412815 6.527024 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644150 6.322356 6.649232 8.022107 35 H 6.056277 7.133890 9.250816 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510224 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133695 5.936092 7.128257 43 H 2.765434 3.474371 5.223347 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033680 13.027218 11.697759 33 H 9.555827 10.908410 11.468518 10.769632 9.398366 34 H 9.038793 10.321395 10.698953 9.861143 8.512331 35 H 11.270754 12.297709 12.211107 11.068531 9.921840 36 H 6.274912 7.346564 7.334563 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339635 9.488944 9.597130 8.568705 7.281116 43 H 7.718084 8.967561 9.323442 8.503254 7.176491 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278541 3.877403 0.000000 35 H 13.419811 6.261020 7.391820 4.274613 0.000000 36 H 8.653610 6.856084 5.465400 4.526666 5.863208 37 H 6.619137 10.759333 7.263580 7.076421 10.179769 38 H 4.588183 12.562368 9.287613 8.956649 11.550653 39 H 2.678195 14.696069 11.626604 11.137085 13.265704 40 H 2.681361 13.367261 11.395962 10.372139 11.184368 41 H 4.606064 10.951530 8.968762 7.955424 9.059476 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516226 10.423509 8.900919 43 H 3.316838 6.057357 7.686056 9.792386 9.029883 41 42 43 41 H 0.000000 42 H 6.538404 0.000000 43 H 6.660017 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697505819 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000048 0.000028 -0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000144 -0.000000026 -0.000000105 2 9 -0.000000558 0.000000217 0.000000221 3 9 -0.000000300 0.000000129 0.000000067 4 8 -0.000000134 0.000000124 -0.000000140 5 1 -0.000000142 0.000000092 -0.000000066 6 7 -0.000000455 0.000000393 -0.000000431 7 7 -0.000000453 0.000000321 -0.000000245 8 7 -0.000000309 0.000000272 -0.000000319 9 7 0.000000187 -0.000000083 -0.000000000 10 7 0.000000872 -0.000000584 0.000000308 11 6 -0.000000558 0.000000414 -0.000000314 12 6 -0.000000373 0.000000334 -0.000000331 13 6 -0.000000239 0.000000180 -0.000000207 14 6 -0.000000208 0.000000191 -0.000000115 15 6 -0.000000279 0.000000069 0.000000063 16 6 -0.000000333 0.000000201 0.000000107 17 6 -0.000000472 0.000000257 0.000000227 18 6 -0.000000519 0.000000219 0.000000295 19 6 -0.000000500 0.000000160 0.000000211 20 6 -0.000000321 0.000000174 0.000000134 21 6 -0.000000040 0.000000020 -0.000000061 22 6 0.000000081 -0.000000053 -0.000000016 23 6 0.000000328 -0.000000175 -0.000000119 24 6 0.000000304 -0.000000190 0.000000073 25 6 0.000000421 -0.000000247 0.000000063 26 6 0.000000559 -0.000000346 0.000000035 27 6 0.000000653 -0.000000380 0.000000123 28 6 0.000000660 -0.000000444 0.000000190 29 6 0.000000524 -0.000000357 0.000000269 30 6 0.000000421 -0.000000292 0.000000157 31 6 0.000000750 -0.000000508 0.000000260 32 1 -0.000000650 0.000000459 -0.000000315 33 1 -0.000000265 0.000000271 -0.000000400 34 1 -0.000000350 0.000000180 0.000000032 35 1 -0.000000605 0.000000214 0.000000393 36 1 -0.000000078 0.000000037 0.000000050 37 1 0.000000403 -0.000000203 -0.000000110 38 1 0.000000569 -0.000000328 -0.000000034 39 1 0.000000773 -0.000000466 0.000000076 40 1 0.000000508 -0.000000374 0.000000301 41 1 0.000000313 -0.000000221 0.000000184 42 1 -0.000000223 0.000000187 -0.000000195 43 1 -0.000000105 0.000000162 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 107 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 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= -4.14D-11 DEPred=-4.82D-12 R= 8.58D+00 Trust test= 8.58D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00063 0.00377 0.00466 0.00520 0.00895 Eigenvalues --- 0.01222 0.01475 0.01486 0.01624 0.01738 Eigenvalues --- 0.01759 0.01806 0.01954 0.01988 0.02012 Eigenvalues --- 0.02019 0.02055 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02136 0.02161 0.02169 0.02237 Eigenvalues --- 0.02259 0.02313 0.02323 0.02421 0.02444 Eigenvalues --- 0.02516 0.03733 0.04606 0.04831 0.05518 Eigenvalues --- 0.05670 0.06313 0.06527 0.07173 0.07673 Eigenvalues --- 0.07899 0.08006 0.09504 0.12720 0.13240 Eigenvalues --- 0.15366 0.15478 0.15740 0.15919 0.15991 Eigenvalues --- 0.15998 0.16003 0.16007 0.16026 0.16115 Eigenvalues --- 0.16298 0.17193 0.19214 0.19794 0.22040 Eigenvalues --- 0.22768 0.22905 0.23056 0.23403 0.23787 Eigenvalues --- 0.23944 0.24307 0.24503 0.24578 0.24904 Eigenvalues --- 0.25069 0.25127 0.25369 0.25763 0.25829 Eigenvalues --- 0.26302 0.27824 0.31355 0.32842 0.33969 Eigenvalues --- 0.34410 0.34671 0.35034 0.35153 0.35302 Eigenvalues --- 0.35384 0.35408 0.35480 0.35577 0.35687 Eigenvalues --- 0.35960 0.36009 0.36439 0.36831 0.38818 Eigenvalues --- 0.39203 0.39564 0.40476 0.41357 0.41921 Eigenvalues --- 0.42608 0.43126 0.44152 0.44427 0.44950 Eigenvalues --- 0.45158 0.45869 0.46073 0.46127 0.48121 Eigenvalues --- 0.48837 0.49766 0.50703 0.50808 0.51165 Eigenvalues --- 0.52287 0.53210 0.53708 0.54805 0.55199 Eigenvalues --- 0.58831 0.65092 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.12023183D-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: 0.40232 0.59768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002121 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 3.38794 -0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59833 -0.00000 -0.00000 0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 -0.00000 0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 -0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R42 2.65578 -0.00000 -0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 -0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 0.00000 -0.00000 0.00000 -0.00000 1.90175 A3 1.78872 -0.00000 -0.00000 0.00000 -0.00000 1.78872 A4 1.78426 0.00000 -0.00000 0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 0.00000 0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.06634 D59 -3.13592 -0.00000 -0.00000 0.00000 -0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 -0.00000 -0.00000 -0.05541 D61 0.06776 -0.00000 -0.00000 0.00000 -0.00000 0.06776 D62 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 -0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 -0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 0.00000 -0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 -0.00000 0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 -0.00000 0.00000 0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 -0.00000 0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 -0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 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0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.943118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176978 5.324019 7.730577 2 9 0 -0.344253 7.440147 1.384536 3 9 0 2.915346 10.184018 4.809389 4 8 0 2.686189 5.923225 5.016101 5 1 0 1.735413 5.738935 4.989468 6 7 0 5.236108 6.059188 1.637511 7 7 0 4.965882 8.136667 2.516511 8 7 0 4.761267 7.181201 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067845 9.174045 15.990752 11 6 0 5.245779 7.410739 1.445526 12 6 0 4.924333 5.954580 2.918371 13 6 0 4.394760 7.545822 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988128 8.114300 4.089123 16 6 0 1.182032 7.417219 3.178972 17 6 0 0.432386 8.130330 2.249846 18 6 0 0.407826 9.530780 2.237804 19 6 0 1.238035 10.189708 3.119849 20 6 0 2.024332 9.510126 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745905 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077546 6.425054 12.172554 27 6 0 0.734505 6.900028 13.431547 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762345 9.173460 12.570022 30 6 0 1.104906 8.688513 11.315142 31 6 0 0.219765 8.774274 14.936543 32 1 0 5.470907 7.871234 0.493521 33 1 0 4.804872 5.041991 3.483009 34 1 0 1.166304 6.335710 3.134649 35 1 0 -0.299566 10.040773 1.586732 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592159 4.604221 9.982737 38 1 0 1.201818 5.356302 12.037499 39 1 0 0.591697 6.210778 14.256185 40 1 0 0.638877 10.238805 12.729919 41 1 0 1.251230 9.371927 10.487418 42 1 0 4.648194 8.594792 4.955047 43 1 0 4.966110 6.936352 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754257 5.697453 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576997 5.684853 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928553 8.468974 7.352169 7.245708 27 C 6.088152 12.107267 9.480626 8.693845 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343471 11.372952 8.116900 8.445528 8.379000 30 C 5.031726 10.113131 6.916578 7.058697 7.007975 31 C 8.225624 13.629193 10.574157 10.612583 10.509747 32 H 8.349446 5.898800 5.523276 5.657131 6.222070 33 H 5.002720 6.055430 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416057 10.964413 8.859379 7.198944 7.078550 39 H 6.773701 12.964054 10.508469 9.478857 9.348945 40 H 7.177346 11.726753 8.241365 9.072966 9.020300 41 H 4.984250 9.441388 5.972335 6.624800 6.607612 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689111 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266909 4.541336 4.596012 6.678351 13.789564 18 C 5.977007 4.774631 5.097619 6.925938 13.765795 19 C 5.936591 4.298353 4.645999 6.192456 12.976788 20 C 5.276627 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332019 10.549310 9.482367 3.731145 4.842262 27 C 12.651906 11.771654 10.750406 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216099 10.946130 10.139622 4.228817 3.520029 30 C 10.846047 9.624322 8.787640 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819038 5.675830 6.109614 7.846291 14.431934 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177178 10.608856 9.457306 4.089598 5.640516 39 H 13.447099 12.675271 11.606786 5.838269 3.496379 40 H 12.713979 11.289626 10.589189 4.865103 3.502314 41 H 10.255455 8.880308 8.148341 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816436 25 C 10.440076 9.061154 7.016736 6.190188 7.090644 26 C 11.550536 10.032898 8.143140 7.334171 8.308103 27 C 12.817064 11.356734 9.378821 8.593872 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122821 10.992621 8.711867 7.961546 8.634235 30 C 10.779094 9.621236 7.369361 6.586029 7.302408 31 C 14.461245 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926671 6.569236 5.719339 6.871108 38 H 11.522336 9.867804 8.189748 7.385171 8.449942 39 H 13.682594 12.140157 10.260370 9.483565 10.437555 40 H 12.512355 11.531964 9.160544 8.449954 8.999853 41 H 10.077624 9.080773 6.732671 5.969643 6.562228 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076698 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461416 26 C 9.048748 10.088822 10.430404 9.805603 8.779359 27 C 10.275362 11.253238 11.503368 10.835435 9.863220 28 C 10.512873 11.390699 11.470435 10.711318 9.816814 29 C 9.563072 10.378007 10.344472 9.516555 8.661261 30 C 8.235254 9.107329 9.142943 8.332715 7.410635 31 C 11.874681 12.704809 12.722643 11.944647 11.101134 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342709 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095123 10.202225 10.681326 10.143353 9.077814 39 H 11.158344 12.159861 12.469872 11.843463 10.861277 40 H 9.973813 10.692064 10.518515 9.628855 8.861470 41 H 7.565650 8.370762 8.294137 7.412828 6.527030 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420408 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982445 10.017714 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943609 38 H 6.239169 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561564 13.811925 14.033680 13.027212 11.697752 33 H 9.555838 10.908419 11.468520 10.769628 9.398361 34 H 9.038782 10.321386 10.698952 9.861150 8.512339 35 H 11.270736 12.297692 12.211103 11.068539 9.921850 36 H 6.274914 7.346565 7.334562 6.233373 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339647 9.488954 9.597130 8.568695 7.281105 43 H 7.718100 8.967575 9.323444 8.503245 7.176480 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419806 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263583 7.076419 10.179765 38 H 4.588183 12.562382 9.287631 8.956630 11.550626 39 H 2.678195 14.696079 11.626618 11.137070 13.265679 40 H 2.681361 13.367249 11.395953 10.372152 11.184387 41 H 4.606064 10.951518 8.968750 7.955441 9.059500 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516247 10.423524 8.900901 43 H 3.316838 6.057360 7.686084 9.792407 9.029864 41 42 43 41 H 0.000000 42 H 6.538382 0.000000 43 H 6.659994 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698144043 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000029 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3256 1114. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2378 1858. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 0.000000146 -0.000000032 -0.000000108 2 9 -0.000000556 0.000000226 0.000000232 3 9 -0.000000334 0.000000107 0.000000037 4 8 -0.000000145 0.000000104 -0.000000148 5 1 -0.000000123 0.000000104 -0.000000061 6 7 -0.000000483 0.000000377 -0.000000370 7 7 -0.000000455 0.000000358 -0.000000252 8 7 -0.000000329 0.000000250 -0.000000293 9 7 0.000000176 -0.000000127 0.000000064 10 7 0.000000858 -0.000000580 0.000000315 11 6 -0.000000543 0.000000408 -0.000000319 12 6 -0.000000350 0.000000304 -0.000000375 13 6 -0.000000190 0.000000192 -0.000000217 14 6 -0.000000182 0.000000094 -0.000000062 15 6 -0.000000283 0.000000211 0.000000055 16 6 -0.000000380 0.000000159 0.000000075 17 6 -0.000000504 0.000000141 0.000000193 18 6 -0.000000548 0.000000194 0.000000251 19 6 -0.000000397 0.000000262 0.000000314 20 6 -0.000000302 0.000000179 0.000000153 21 6 -0.000000059 0.000000046 0.000000002 22 6 0.000000090 -0.000000055 -0.000000052 23 6 0.000000313 -0.000000132 -0.000000092 24 6 0.000000309 -0.000000183 0.000000008 25 6 0.000000430 -0.000000268 0.000000065 26 6 0.000000567 -0.000000328 0.000000045 27 6 0.000000679 -0.000000408 0.000000098 28 6 0.000000655 -0.000000429 0.000000185 29 6 0.000000513 -0.000000369 0.000000229 30 6 0.000000399 -0.000000280 0.000000179 31 6 0.000000769 -0.000000515 0.000000255 32 1 -0.000000650 0.000000467 -0.000000319 33 1 -0.000000263 0.000000286 -0.000000414 34 1 -0.000000340 0.000000174 0.000000029 35 1 -0.000000632 0.000000241 0.000000361 36 1 -0.000000071 0.000000025 0.000000034 37 1 0.000000403 -0.000000176 -0.000000121 38 1 0.000000586 -0.000000310 -0.000000028 39 1 0.000000783 -0.000000460 0.000000077 40 1 0.000000497 -0.000000381 0.000000299 41 1 0.000000298 -0.000000232 0.000000193 42 1 -0.000000229 0.000000191 -0.000000193 43 1 -0.000000124 0.000000168 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000014 Search for a local minimum. Step number 108 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 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= 4.68D-11 DEPred=-6.94D-12 R=-6.75D+00 Trust test=-6.75D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00066 0.00366 0.00469 0.00520 0.00895 Eigenvalues --- 0.01220 0.01475 0.01488 0.01624 0.01738 Eigenvalues --- 0.01759 0.01808 0.01954 0.01979 0.02012 Eigenvalues --- 0.02019 0.02054 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02239 Eigenvalues --- 0.02267 0.02314 0.02334 0.02421 0.02444 Eigenvalues --- 0.02517 0.03734 0.04602 0.04833 0.05519 Eigenvalues --- 0.05670 0.06289 0.06544 0.07171 0.07664 Eigenvalues --- 0.07899 0.08006 0.09504 0.12714 0.13212 Eigenvalues --- 0.15360 0.15494 0.15735 0.15918 0.15991 Eigenvalues --- 0.15996 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16293 0.17216 0.19229 0.19882 0.22036 Eigenvalues --- 0.22761 0.22885 0.23054 0.23417 0.23791 Eigenvalues --- 0.23943 0.24308 0.24505 0.24582 0.24904 Eigenvalues --- 0.25069 0.25129 0.25361 0.25767 0.25836 Eigenvalues --- 0.26291 0.27821 0.31349 0.32812 0.33940 Eigenvalues --- 0.34413 0.34657 0.35030 0.35156 0.35298 Eigenvalues --- 0.35384 0.35408 0.35481 0.35577 0.35690 Eigenvalues --- 0.35960 0.36013 0.36447 0.36831 0.38897 Eigenvalues --- 0.39231 0.39556 0.40491 0.41354 0.41920 Eigenvalues --- 0.42612 0.43206 0.44152 0.44428 0.44949 Eigenvalues --- 0.45144 0.45873 0.46076 0.46141 0.48090 Eigenvalues --- 0.48839 0.49777 0.50695 0.50777 0.51184 Eigenvalues --- 0.52286 0.53199 0.53733 0.54790 0.55177 Eigenvalues --- 0.58797 0.65073 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.97721416D-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= 6.64421605D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002335 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61984 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 0.00000 0.00000 -0.00000 -0.00000 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-3.13491 D63 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08455 0.00000 0.00000 0.00004 0.00004 -3.08452 D80 0.05682 0.00000 0.00000 0.00004 0.00004 0.05686 D81 0.06743 0.00000 0.00000 0.00004 0.00004 0.06747 D82 -3.07437 0.00000 0.00000 0.00004 0.00004 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.099195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176967 5.324020 7.730574 2 9 0 -0.344251 7.440166 1.384531 3 9 0 2.915358 10.184018 4.809391 4 8 0 2.686179 5.923225 5.016099 5 1 0 1.735402 5.738940 4.989465 6 7 0 5.236104 6.059177 1.637513 7 7 0 4.965886 8.136657 2.516514 8 7 0 4.761265 7.181191 3.467746 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067844 9.174041 15.990754 11 6 0 5.245782 7.410728 1.445529 12 6 0 4.924326 5.954570 2.918373 13 6 0 4.394758 7.545814 4.820639 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988130 8.114305 4.089122 16 6 0 1.182032 7.417229 3.178969 17 6 0 0.432391 8.130344 2.249842 18 6 0 0.407838 9.530795 2.237801 19 6 0 1.238050 10.189718 3.119848 20 6 0 2.024341 9.510131 4.007809 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183977 7.111990 7.598934 23 6 0 1.745897 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077587 6.425057 12.172564 27 6 0 0.734547 6.900029 13.431557 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762305 9.173456 12.570014 30 6 0 1.104866 8.688510 11.315134 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470913 7.871222 0.493524 33 1 0 4.804861 5.041982 3.483010 34 1 0 1.166299 6.335719 3.134646 35 1 0 -0.299549 10.040792 1.586728 36 1 0 2.528200 8.913195 6.597673 37 1 0 1.592145 4.604222 9.982734 38 1 0 1.201895 5.356308 12.037515 39 1 0 0.591772 6.210782 14.256202 40 1 0 0.638805 10.238798 12.729904 41 1 0 1.251159 9.371923 10.487403 42 1 0 4.648197 8.594783 4.955049 43 1 0 4.966104 6.936341 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754259 5.697455 4.235026 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319717 5.520248 3.771519 2.878517 3.681245 9 N 2.616287 7.703124 4.777766 4.227816 4.255529 10 N 9.385755 14.711372 11.616472 11.772659 11.665332 11 C 7.298888 5.590443 4.943439 4.638233 5.260905 12 C 5.576994 5.684854 5.049766 3.067693 3.808563 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862924 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717026 4.213528 2.887283 2.982584 23 C 1.704732 8.485619 6.655283 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933668 4.883936 25 C 4.012791 9.845781 7.107446 6.396316 6.323454 26 C 4.706611 10.928574 8.468973 7.352169 7.245715 27 C 6.088151 12.107287 9.480625 8.693845 8.580137 28 C 6.798244 12.317183 9.330748 9.185171 9.089407 29 C 6.343470 11.372942 8.116905 8.445527 8.378994 30 C 5.031726 10.113119 6.916582 7.058696 7.007969 31 C 8.225623 13.629198 10.574159 10.612582 10.509747 32 H 8.349444 5.898800 5.523278 5.657130 6.222070 33 H 5.002716 6.055431 5.636492 2.759667 3.489517 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258580 7.723243 5.253965 5.122582 38 H 4.416056 10.964447 8.859375 7.198943 7.078563 39 H 6.773700 12.964083 10.508467 9.478857 9.348954 40 H 7.177345 11.726732 8.241372 9.072965 9.020291 41 H 4.984249 9.441361 5.972342 6.624799 6.607600 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904142 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683713 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689113 12.124311 16 C 4.544876 3.908194 3.598613 5.629371 12.991936 17 C 5.266910 4.541336 4.596012 6.678353 13.789568 18 C 5.977008 4.774631 5.097619 6.925941 13.765800 19 C 5.936592 4.298353 4.645999 6.192458 12.976794 20 C 5.276628 3.572545 3.634058 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792433 24 C 8.911347 8.073188 7.028852 1.348192 6.880465 25 C 10.334494 9.380524 8.392554 2.446184 5.404388 26 C 11.332009 10.549301 9.482356 3.731144 4.842262 27 C 12.651897 11.771646 10.750397 4.874950 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216104 10.946137 10.139629 4.228818 3.520029 30 C 10.846053 9.624330 8.787648 2.840787 4.844833 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019284 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345250 4.249980 3.708040 5.831787 13.223414 35 H 6.819039 5.675830 6.109614 7.846294 14.431941 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221607 8.922145 7.689549 3.348689 7.728849 38 H 11.177160 10.608838 9.457286 4.089595 5.640516 39 H 13.447086 12.675258 11.606772 5.838268 3.496379 40 H 12.713989 11.289640 10.589202 4.865105 3.502314 41 H 10.255468 8.880324 8.148357 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239327 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455277 22 C 6.879555 5.545880 3.576965 2.583063 3.655376 23 C 8.876995 7.209597 5.656111 4.771183 5.907400 24 C 9.076755 7.634822 5.698003 4.821300 5.816438 25 C 10.440075 9.061151 7.016733 6.190188 7.090646 26 C 11.550527 10.032886 8.143128 7.334169 8.308110 27 C 12.817056 11.356724 9.378811 8.593871 9.504053 28 C 13.086505 11.800913 9.638316 8.875975 9.655151 29 C 12.122828 10.992626 8.711875 7.961548 8.634234 30 C 10.779101 9.621242 7.369370 6.586031 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926668 6.569234 5.719339 6.871110 38 H 11.522319 9.867785 8.189727 7.385167 8.449951 39 H 13.682581 12.140142 10.260355 9.483562 10.437564 40 H 12.512368 11.531975 9.160558 8.449957 8.999848 41 H 10.077638 9.080786 6.732690 5.969647 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516285 4.321197 23 C 6.512958 7.711423 8.311480 7.842809 6.713992 24 C 6.612311 7.705748 8.076702 7.444530 6.350606 25 C 7.919046 8.924044 9.173565 8.481153 7.461419 26 C 9.048760 10.088840 10.430421 9.805615 8.779365 27 C 10.275373 11.253253 11.503384 10.835447 9.863226 28 C 10.512876 11.390703 11.470441 10.711323 9.816817 29 C 9.563066 10.378000 10.344466 9.516552 8.661261 30 C 8.235247 9.107320 9.142935 8.332711 7.410634 31 C 11.874684 12.704813 12.722649 11.944652 11.101137 32 H 5.080574 5.342144 5.606372 5.494555 5.187975 33 H 4.342710 5.493376 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255144 8.855639 7.743027 38 H 9.095143 10.202252 10.681352 10.143370 9.077822 39 H 11.158361 12.159885 12.469895 11.843479 10.861285 40 H 9.973801 10.692047 10.518500 9.628846 8.861468 41 H 7.565634 8.370741 8.294116 7.412815 6.527024 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122527 4.178522 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420406 33 H 4.680933 5.300451 6.650921 7.248797 8.696734 34 H 3.901321 4.644150 6.322356 6.649233 8.022107 35 H 6.056277 7.133891 9.250817 8.982451 10.017720 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076349 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765434 3.474371 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811918 14.033680 13.027219 11.697759 33 H 9.555826 10.908408 11.468517 10.769632 9.398366 34 H 9.038795 10.321397 10.698954 9.861143 8.512331 35 H 11.270757 12.297712 12.211110 11.068532 9.921841 36 H 6.274912 7.346564 7.334563 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339633 9.488942 9.597129 8.568706 7.281116 43 H 7.718081 8.967559 9.323441 8.503255 7.176491 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088312 5.278542 3.877402 0.000000 35 H 13.419813 6.261020 7.391819 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526667 5.863208 37 H 6.619137 10.759333 7.263579 7.076422 10.179770 38 H 4.588183 12.562366 9.287611 8.956651 11.550657 39 H 2.678195 14.696067 11.626602 11.137087 13.265708 40 H 2.681361 13.367262 11.395962 10.372138 11.184368 41 H 4.606064 10.951532 8.968762 7.955424 9.059476 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699449 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633432 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119620 4.806447 4.304700 4.963008 2.480980 42 H 2.700737 7.109265 8.516223 10.423507 8.900920 43 H 3.316838 6.057356 7.686052 9.792383 9.029884 41 42 43 41 H 0.000000 42 H 6.538406 0.000000 43 H 6.660019 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697568836 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000032 0.000018 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 977 537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2469 2246. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000145 -0.000000042 -0.000000122 2 9 -0.000000545 0.000000235 0.000000242 3 9 -0.000000256 0.000000165 0.000000100 4 8 -0.000000123 0.000000149 -0.000000142 5 1 -0.000000154 0.000000083 -0.000000062 6 7 -0.000000465 0.000000413 -0.000000441 7 7 -0.000000456 0.000000288 -0.000000252 8 7 -0.000000324 0.000000292 -0.000000276 9 7 0.000000185 -0.000000068 -0.000000002 10 7 0.000000868 -0.000000581 0.000000312 11 6 -0.000000543 0.000000416 -0.000000334 12 6 -0.000000360 0.000000339 -0.000000333 13 6 -0.000000246 0.000000169 -0.000000223 14 6 -0.000000178 0.000000194 -0.000000128 15 6 -0.000000307 0.000000048 0.000000050 16 6 -0.000000334 0.000000220 0.000000113 17 6 -0.000000452 0.000000315 0.000000228 18 6 -0.000000503 0.000000214 0.000000332 19 6 -0.000000553 0.000000102 0.000000137 20 6 -0.000000376 0.000000139 0.000000103 21 6 -0.000000036 0.000000021 -0.000000081 22 6 0.000000080 -0.000000054 -0.000000002 23 6 0.000000326 -0.000000181 -0.000000102 24 6 0.000000298 -0.000000191 0.000000061 25 6 0.000000424 -0.000000248 0.000000073 26 6 0.000000559 -0.000000341 0.000000036 27 6 0.000000657 -0.000000382 0.000000126 28 6 0.000000654 -0.000000438 0.000000214 29 6 0.000000519 -0.000000359 0.000000266 30 6 0.000000423 -0.000000292 0.000000148 31 6 0.000000756 -0.000000516 0.000000250 32 1 -0.000000650 0.000000459 -0.000000315 33 1 -0.000000267 0.000000259 -0.000000393 34 1 -0.000000346 0.000000186 0.000000032 35 1 -0.000000581 0.000000199 0.000000414 36 1 -0.000000078 0.000000043 0.000000049 37 1 0.000000400 -0.000000213 -0.000000101 38 1 0.000000571 -0.000000332 -0.000000034 39 1 0.000000772 -0.000000466 0.000000078 40 1 0.000000507 -0.000000369 0.000000303 41 1 0.000000312 -0.000000222 0.000000182 42 1 -0.000000221 0.000000186 -0.000000194 43 1 -0.000000105 0.000000160 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000021 Search for a local minimum. Step number 109 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 10 11 12 13 14 15 16 17 18 19 20 109 DE= -3.68D-11 DEPred=-2.10D-12 R= 1.75D+01 Trust test= 1.75D+01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00373 0.00467 0.00520 0.00895 Eigenvalues --- 0.01223 0.01475 0.01486 0.01624 0.01738 Eigenvalues --- 0.01759 0.01807 0.01954 0.01987 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02136 0.02161 0.02169 0.02238 Eigenvalues --- 0.02261 0.02316 0.02325 0.02421 0.02444 Eigenvalues --- 0.02515 0.03732 0.04605 0.04831 0.05520 Eigenvalues --- 0.05671 0.06300 0.06522 0.07172 0.07671 Eigenvalues --- 0.07900 0.08005 0.09504 0.12721 0.13218 Eigenvalues --- 0.15366 0.15479 0.15738 0.15919 0.15992 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16116 Eigenvalues --- 0.16298 0.17201 0.19218 0.19809 0.22039 Eigenvalues --- 0.22767 0.22907 0.23057 0.23403 0.23788 Eigenvalues --- 0.23942 0.24310 0.24502 0.24580 0.24905 Eigenvalues --- 0.25070 0.25127 0.25370 0.25764 0.25834 Eigenvalues --- 0.26305 0.27829 0.31361 0.32826 0.33992 Eigenvalues --- 0.34412 0.34667 0.35036 0.35160 0.35299 Eigenvalues --- 0.35384 0.35408 0.35483 0.35577 0.35688 Eigenvalues --- 0.35960 0.36013 0.36454 0.36819 0.38855 Eigenvalues --- 0.39198 0.39563 0.40487 0.41354 0.41920 Eigenvalues --- 0.42595 0.43126 0.44151 0.44419 0.44949 Eigenvalues --- 0.45152 0.45872 0.46075 0.46126 0.48108 Eigenvalues --- 0.48842 0.49762 0.50707 0.50819 0.51181 Eigenvalues --- 0.52290 0.53223 0.53708 0.54798 0.55204 Eigenvalues --- 0.58838 0.65171 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.03863945D-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= 6.45289690D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004955 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85543 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18762 0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00008 -0.00008 -3.08460 D80 0.05686 -0.00000 0.00000 -0.00008 -0.00008 0.05678 D81 0.06747 -0.00000 0.00000 -0.00008 -0.00008 0.06739 D82 -3.07434 -0.00000 0.00000 -0.00008 -0.00008 -3.07442 D83 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.091647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176988 5.324019 7.730580 2 9 0 -0.344250 7.440124 1.384534 3 9 0 2.915329 10.184018 4.809387 4 8 0 2.686196 5.923224 5.016103 5 1 0 1.735422 5.738929 4.989469 6 7 0 5.236112 6.059203 1.637509 7 7 0 4.965880 8.136680 2.516512 8 7 0 4.761267 7.181212 3.467744 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067840 9.174049 15.990752 11 6 0 5.245780 7.410755 1.445526 12 6 0 4.924336 5.954592 2.918368 13 6 0 4.394759 7.545830 4.820637 14 6 0 2.881730 7.326968 5.121205 15 6 0 1.988124 8.114294 4.089122 16 6 0 1.182034 7.417207 3.178971 17 6 0 0.432384 8.130313 2.249844 18 6 0 0.407815 9.530763 2.237801 19 6 0 1.238019 10.189696 3.119846 20 6 0 2.024320 9.510120 4.007807 21 6 0 2.527476 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745914 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077500 6.425051 12.172545 27 6 0 0.734461 6.900026 13.431537 28 6 0 0.573811 8.280423 13.638679 29 6 0 0.762393 9.173465 12.570033 30 6 0 1.104952 8.688517 11.315153 31 6 0 0.219768 8.774277 14.936544 32 1 0 5.470907 7.871252 0.493522 33 1 0 4.804878 5.042003 3.483005 34 1 0 1.166313 6.335698 3.134649 35 1 0 -0.299579 10.040751 1.586728 36 1 0 2.528191 8.913195 6.597672 37 1 0 1.592174 4.604219 9.982740 38 1 0 1.201732 5.356295 12.037481 39 1 0 0.591616 6.210774 14.256167 40 1 0 0.638961 10.238812 12.729938 41 1 0 1.251311 9.371933 10.487437 42 1 0 4.648187 8.594801 4.955047 43 1 0 4.966112 6.936362 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807280 4.496071 4.602546 0.968838 0.000000 6 N 6.857423 5.754249 5.697451 4.235028 4.857267 7 N 6.547937 5.473943 3.695082 4.042809 4.722350 8 N 5.319721 5.520245 3.771517 2.878519 3.681245 9 N 2.616287 7.703124 4.777765 4.227816 4.255530 10 N 9.385757 14.711373 11.616465 11.772659 11.665335 11 C 7.298894 5.590440 4.943435 4.638236 5.260907 12 C 5.577000 5.684844 5.049763 3.067694 3.808562 13 C 4.280505 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479392 2.552810 16 C 5.107692 2.355859 3.649358 2.805272 2.529972 17 C 6.399796 1.352140 4.115092 4.195605 3.862922 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615941 2.380746 4.888333 4.853064 20 C 5.604087 4.095921 1.374979 3.784252 3.907557 21 C 2.833998 5.852296 2.900118 2.407689 2.686369 22 C 1.792823 6.717026 4.213528 2.887283 2.982586 23 C 1.704732 8.485614 6.655283 4.478257 4.390331 24 C 2.575649 8.616449 6.110571 4.933669 4.883936 25 C 4.012792 9.845778 7.107443 6.396317 6.323455 26 C 4.706612 10.928537 8.468975 7.352169 7.245703 27 C 6.088152 12.107255 9.480626 8.693845 8.580127 28 C 6.798245 12.317183 9.330743 9.185171 9.089409 29 C 6.343471 11.372974 8.116895 8.445528 8.379008 30 C 5.031727 10.113153 6.916573 7.058697 7.007984 31 C 8.225625 13.629199 10.574153 10.612583 10.509750 32 H 8.349450 5.898798 5.523275 5.657134 6.222073 33 H 5.002722 6.055418 5.636489 2.759665 3.489513 34 H 4.813267 2.562120 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554305 6.134289 5.850260 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258577 7.723243 5.253964 5.122582 38 H 4.416058 10.964383 8.859383 7.198944 7.078539 39 H 6.773701 12.964030 10.508471 9.478857 9.348937 40 H 7.177346 11.726787 8.241357 9.072966 9.020312 41 H 4.984250 9.441427 5.972327 6.624801 6.607627 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904147 6.752719 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055155 0.000000 10 N 15.615690 14.421152 13.568987 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585486 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446277 1.448308 4.683714 12.138260 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558863 3.367586 2.991166 4.689112 12.124309 16 C 4.544869 3.908195 3.598610 5.629371 12.991937 17 C 5.266901 4.541337 4.596009 6.678353 13.789567 18 C 5.977000 4.774632 5.097617 6.925940 13.765797 19 C 5.936585 4.298353 4.645997 6.192456 12.976788 20 C 5.276623 3.572545 3.634056 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505349 8.025897 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332029 10.549319 9.482377 3.731146 4.842262 27 C 12.651915 11.771661 10.750415 4.874952 3.516312 28 C 13.065181 11.958826 11.054002 5.079759 2.596639 29 C 12.216091 10.946119 10.139612 4.228816 3.520029 30 C 10.846039 9.624311 8.787630 2.840783 4.844833 31 C 14.470648 13.311247 12.437702 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508760 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345244 4.249982 3.708038 5.831788 13.223417 35 H 6.819030 5.675830 6.109611 7.846293 14.431937 36 H 6.330981 4.816759 4.216971 2.561369 9.748712 37 H 9.221613 8.922148 7.689553 3.348689 7.728855 38 H 11.177197 10.608873 9.457326 4.089600 5.640515 39 H 13.447113 12.675283 11.606800 5.838270 3.496379 40 H 12.713965 11.289608 10.589172 4.865101 3.502314 41 H 10.255440 8.880288 8.148322 2.475498 5.662667 42 H 4.216749 2.501451 2.055017 4.795846 12.015125 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828357 2.578790 1.575947 0.000000 16 C 4.418020 4.026411 3.610155 2.582516 1.401459 17 C 4.932897 5.035704 4.759308 3.858675 2.409051 18 C 5.341164 5.800960 5.148469 4.392151 2.816230 19 C 5.156356 5.618330 4.455079 3.860368 2.410280 20 C 4.620652 4.715798 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576966 2.583063 3.655376 23 C 8.877000 7.209604 5.656115 4.771184 5.907398 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016735 6.190188 7.090645 26 C 11.550545 10.032909 8.143151 7.334173 8.308099 27 C 12.817071 11.356743 9.378830 8.593874 9.504043 28 C 13.086504 11.800916 9.638316 8.875975 9.655150 29 C 12.122812 10.992613 8.711855 7.961544 8.634241 30 C 10.779085 9.621228 7.369349 6.586027 7.302414 31 C 14.461243 13.210606 11.012320 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211941 34 H 4.544330 3.783485 3.837948 2.805651 2.179403 35 H 6.139041 6.764558 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569236 5.719339 6.871109 38 H 11.522354 9.867824 8.189769 7.385176 8.449934 39 H 13.682606 12.140172 10.260385 9.483567 10.437549 40 H 12.512339 11.531950 9.160525 8.449951 8.999862 41 H 10.077607 9.080756 6.732647 5.969640 6.562239 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785934 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773684 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516283 4.321196 23 C 6.512956 7.711419 8.311476 7.842805 6.713990 24 C 6.612310 7.705745 8.076698 7.444527 6.350604 25 C 7.919044 8.924041 9.173560 8.481148 7.461416 26 C 9.048739 10.088810 10.430392 9.805594 8.779354 27 C 10.275355 11.253227 11.503357 10.835427 9.863215 28 C 10.512876 11.390702 11.470437 10.711318 9.816813 29 C 9.563085 10.378024 10.344487 9.516563 8.661265 30 C 8.235268 9.107347 9.142959 8.332725 7.410639 31 C 11.874684 12.704812 12.722646 11.944647 11.101133 32 H 5.080573 5.342143 5.606370 5.494552 5.187972 33 H 4.342699 5.493364 6.405752 6.273206 5.288761 34 H 1.082532 2.131238 3.404129 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889675 4.887316 3.922916 2.705107 37 H 7.373764 8.577653 9.255141 8.855636 7.743025 38 H 9.095106 10.202201 10.681302 10.143337 9.077807 39 H 11.158331 12.159843 12.469853 11.843449 10.861271 40 H 9.973833 10.692091 10.518541 9.628870 8.861477 41 H 7.565675 8.370795 8.294167 7.412847 6.527039 42 H 4.068832 5.030594 5.122520 4.188186 2.935942 43 H 4.478333 5.719131 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755428 3.029326 2.516822 1.405214 27 C 7.251153 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981652 3.770208 2.428847 30 C 5.122522 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680933 5.300454 6.650928 7.248803 8.696741 34 H 3.901323 4.644151 6.322355 6.649233 8.022107 35 H 6.056277 7.133890 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239174 4.873188 2.723105 2.752475 2.168672 39 H 8.187967 6.904097 5.071018 4.664931 3.412207 40 H 6.967251 6.204136 5.926434 4.637627 3.412122 41 H 4.487496 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906556 6.133696 5.936093 7.128256 43 H 2.765435 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561572 13.811931 14.033678 13.027202 11.697743 33 H 9.555850 10.908430 11.468522 10.769622 9.398354 34 H 9.038774 10.321379 10.698956 9.861164 8.512354 35 H 11.270721 12.297679 12.211105 11.068558 9.921870 36 H 6.274916 7.346566 7.334560 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316073 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339658 9.488962 9.597126 8.568679 7.281088 43 H 7.718117 8.967589 9.323444 8.503230 7.176464 31 32 33 34 35 31 C 0.000000 32 H 15.394505 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088314 5.278542 3.877390 0.000000 35 H 13.419809 6.261017 7.391808 4.274613 0.000000 36 H 8.653606 6.856083 5.465398 4.526669 5.863210 37 H 6.619143 10.759337 7.263586 7.076421 10.179766 38 H 4.588183 12.562399 9.287653 8.956612 11.550598 39 H 2.678195 14.696090 11.626634 11.137057 13.265656 40 H 2.681361 13.367233 11.395940 10.372173 11.184418 41 H 4.606064 10.951501 8.968735 7.955466 9.059537 42 H 10.921235 4.594083 3.848875 4.532202 6.157657 43 H 10.699451 5.142672 2.790223 4.529263 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633442 2.222616 0.000000 39 H 8.349009 4.673790 2.454576 0.000000 40 H 6.552186 6.340690 4.963384 4.307750 0.000000 41 H 4.119604 4.806454 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516270 10.423540 8.900876 43 H 3.316839 6.057360 7.686116 9.792430 9.029840 41 42 43 41 H 0.000000 42 H 6.538351 0.000000 43 H 6.659962 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698750443 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000069 -0.000040 0.000022 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1723 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2514 1757. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000173 -0.000000051 -0.000000204 2 9 -0.000000550 0.000000237 0.000000247 3 9 -0.000000282 0.000000129 0.000000082 4 8 -0.000000284 0.000000116 -0.000000147 5 1 0.000000034 0.000000123 -0.000000046 6 7 -0.000000547 0.000000381 -0.000000296 7 7 -0.000000466 0.000000354 -0.000000246 8 7 -0.000000375 0.000000263 -0.000000246 9 7 0.000000178 -0.000000158 0.000000050 10 7 0.000000847 -0.000000567 0.000000359 11 6 -0.000000493 0.000000405 -0.000000369 12 6 -0.000000289 0.000000241 -0.000000411 13 6 -0.000000170 0.000000208 -0.000000252 14 6 -0.000000064 -0.000000074 0.000000043 15 6 -0.000000349 0.000000461 0.000000023 16 6 -0.000000423 0.000000122 0.000000070 17 6 -0.000000533 -0.000000006 0.000000135 18 6 -0.000000575 0.000000236 0.000000220 19 6 -0.000000268 0.000000305 0.000000421 20 6 -0.000000413 0.000000084 0.000000069 21 6 -0.000000090 0.000000070 0.000000051 22 6 0.000000084 -0.000000010 -0.000000094 23 6 0.000000294 -0.000000128 0.000000016 24 6 0.000000303 -0.000000153 -0.000000090 25 6 0.000000433 -0.000000288 0.000000103 26 6 0.000000559 -0.000000341 0.000000068 27 6 0.000000696 -0.000000435 0.000000117 28 6 0.000000644 -0.000000383 0.000000236 29 6 0.000000501 -0.000000377 0.000000199 30 6 0.000000388 -0.000000233 0.000000208 31 6 0.000000791 -0.000000557 0.000000144 32 1 -0.000000656 0.000000479 -0.000000308 33 1 -0.000000256 0.000000315 -0.000000429 34 1 -0.000000326 0.000000205 0.000000033 35 1 -0.000000649 0.000000246 0.000000352 36 1 -0.000000045 -0.000000011 0.000000004 37 1 0.000000402 -0.000000168 -0.000000118 38 1 0.000000600 -0.000000288 -0.000000024 39 1 0.000000792 -0.000000445 0.000000059 40 1 0.000000494 -0.000000410 0.000000290 41 1 0.000000285 -0.000000253 0.000000203 42 1 -0.000000225 0.000000165 -0.000000194 43 1 -0.000000169 0.000000192 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000847 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000041 Search for a local minimum. Step number 110 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 11 12 13 14 15 16 17 18 19 20 110 DE= -4.55D-13 DEPred=-9.09D-12 R= 5.00D-02 Trust test= 5.00D-02 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00071 0.00351 0.00468 0.00521 0.00894 Eigenvalues --- 0.01221 0.01475 0.01489 0.01624 0.01738 Eigenvalues --- 0.01759 0.01810 0.01954 0.01989 0.02013 Eigenvalues --- 0.02019 0.02062 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02139 0.02161 0.02169 0.02240 Eigenvalues --- 0.02272 0.02315 0.02339 0.02421 0.02444 Eigenvalues --- 0.02519 0.03732 0.04610 0.04833 0.05521 Eigenvalues --- 0.05664 0.06192 0.06558 0.07145 0.07653 Eigenvalues --- 0.07922 0.08005 0.09504 0.12721 0.13252 Eigenvalues --- 0.15377 0.15485 0.15732 0.15919 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16300 0.17216 0.19200 0.19875 0.22039 Eigenvalues --- 0.22761 0.22903 0.23055 0.23424 0.23791 Eigenvalues --- 0.23939 0.24310 0.24507 0.24570 0.24905 Eigenvalues --- 0.25069 0.25126 0.25368 0.25768 0.25838 Eigenvalues --- 0.26315 0.27836 0.31378 0.32806 0.34033 Eigenvalues --- 0.34416 0.34644 0.35032 0.35159 0.35295 Eigenvalues --- 0.35384 0.35408 0.35487 0.35577 0.35691 Eigenvalues --- 0.35959 0.36017 0.36445 0.36795 0.38839 Eigenvalues --- 0.39224 0.39557 0.40520 0.41348 0.41921 Eigenvalues --- 0.42647 0.43183 0.44138 0.44434 0.44951 Eigenvalues --- 0.45160 0.45880 0.46077 0.46140 0.48131 Eigenvalues --- 0.48836 0.49726 0.50720 0.50782 0.51188 Eigenvalues --- 0.52287 0.53228 0.53808 0.54801 0.55233 Eigenvalues --- 0.58845 0.65213 1.25605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.01104475D-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: 0.38853 0.61147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003030 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 -0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 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0.00000 1.78872 A4 1.78426 -0.00000 -0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 -0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 -0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 0.00000 -0.00000 1.83184 A22 1.94659 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.406791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176976 5.324019 7.730576 2 9 0 -0.344253 7.440150 1.384535 3 9 0 2.915348 10.184018 4.809390 4 8 0 2.686187 5.923225 5.016100 5 1 0 1.735411 5.738936 4.989467 6 7 0 5.236108 6.059186 1.637511 7 7 0 4.965883 8.136665 2.516511 8 7 0 4.761266 7.181199 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067845 9.174044 15.990752 11 6 0 5.245780 7.410737 1.445526 12 6 0 4.924332 5.954578 2.918371 13 6 0 4.394760 7.545821 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988128 8.114301 4.089123 16 6 0 1.182032 7.417221 3.178971 17 6 0 0.432387 8.130333 2.249846 18 6 0 0.407828 9.530783 2.237803 19 6 0 1.238038 10.189710 3.119849 20 6 0 2.024334 9.510127 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745904 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077553 6.425055 12.172556 27 6 0 0.734513 6.900028 13.431549 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762338 9.173460 12.570021 30 6 0 1.104899 8.688513 11.315141 31 6 0 0.219765 8.774273 14.936544 32 1 0 5.470908 7.871232 0.493521 33 1 0 4.804871 5.041990 3.483009 34 1 0 1.166303 6.335711 3.134649 35 1 0 -0.299563 10.040776 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592157 4.604221 9.982736 38 1 0 1.201831 5.356303 12.037502 39 1 0 0.591710 6.210779 14.256188 40 1 0 0.638865 10.238803 12.729916 41 1 0 1.251218 9.371927 10.487416 42 1 0 4.648194 8.594790 4.955047 43 1 0 4.966109 6.936350 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298890 5.590442 4.943438 4.638233 5.260905 12 C 5.576996 5.684853 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928556 8.468974 7.352169 7.245709 27 C 6.088152 12.107270 9.480626 8.693845 8.580133 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372950 8.116901 8.445528 8.378999 30 C 5.031726 10.113129 6.916579 7.058697 7.007974 31 C 8.225624 13.629194 10.574157 10.612582 10.509747 32 H 8.349446 5.898799 5.523277 5.657131 6.222070 33 H 5.002719 6.055430 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258576 7.723243 5.253965 5.122581 38 H 4.416057 10.964419 8.859378 7.198944 7.078552 39 H 6.773701 12.964059 10.508469 9.478857 9.348947 40 H 7.177346 11.726749 8.241367 9.072966 9.020298 41 H 4.984250 9.441383 5.972336 6.624800 6.607609 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266909 4.541336 4.596012 6.678351 13.789564 18 C 5.977007 4.774631 5.097619 6.925938 13.765796 19 C 5.936591 4.298353 4.645999 6.192456 12.976789 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844114 2.312913 7.792434 24 C 8.911350 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404388 26 C 11.332017 10.549309 9.482365 3.731145 4.842262 27 C 12.651905 11.771653 10.750405 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216099 10.946131 10.139624 4.228817 3.520029 30 C 10.846048 9.624324 8.787642 2.840785 4.844833 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675830 6.109614 7.846291 14.431935 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728851 38 H 11.177175 10.608853 9.457302 4.089597 5.640516 39 H 13.447097 12.675268 11.606784 5.838269 3.496379 40 H 12.713981 11.289629 10.589191 4.865103 3.502314 41 H 10.255457 8.880311 8.148344 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546573 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876997 7.209600 5.656113 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550535 10.032896 8.143138 7.334171 8.308104 27 C 12.817062 11.356732 9.378820 8.593872 9.504048 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122822 10.992622 8.711868 7.961547 8.634235 30 C 10.779095 9.621237 7.369363 6.586029 7.302407 31 C 14.461245 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871109 38 H 11.522333 9.867801 8.189745 7.385171 8.449943 39 H 13.682592 12.140154 10.260368 9.483564 10.437557 40 H 12.512357 11.531966 9.160546 8.449954 8.999852 41 H 10.077626 9.080775 6.732674 5.969644 6.562226 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512956 7.711419 8.311477 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048750 10.088825 10.430407 9.805605 8.779360 27 C 10.275364 11.253240 11.503370 10.835437 9.863221 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563071 10.378006 10.344471 9.516554 8.661261 30 C 8.235252 9.107328 9.142942 8.332714 7.410635 31 C 11.874681 12.704809 12.722644 11.944648 11.101134 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342709 5.493375 6.405762 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577653 9.255141 8.855637 7.743025 38 H 9.095127 10.202230 10.681330 10.143356 9.077815 39 H 11.158347 12.159865 12.469876 11.843465 10.861279 40 H 9.973811 10.692061 10.518513 9.628853 8.861470 41 H 7.565647 8.370759 8.294133 7.412825 6.527029 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981650 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300453 6.650924 7.248799 8.696737 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250813 8.982446 10.017715 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943609 38 H 6.239169 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128258 43 H 2.765434 3.474372 5.223349 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561563 13.811924 14.033680 13.027213 11.697753 33 H 9.555836 10.908417 11.468519 10.769629 9.398362 34 H 9.038784 10.321388 10.698952 9.861149 8.512338 35 H 11.270740 12.297695 12.211104 11.068538 9.921849 36 H 6.274914 7.346565 7.334562 6.233374 4.932623 37 H 2.894057 4.230909 5.283691 5.316069 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339645 9.488952 9.597130 8.568697 7.281107 43 H 7.718097 8.967572 9.323444 8.503246 7.176482 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877402 0.000000 35 H 13.419807 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179766 38 H 4.588183 12.562379 9.287628 8.956634 11.550631 39 H 2.678195 14.696077 11.626615 11.137073 13.265684 40 H 2.681361 13.367251 11.395954 10.372149 11.184384 41 H 4.606064 10.951520 8.968752 7.955438 9.059496 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119614 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516243 10.423521 8.900904 43 H 3.316838 6.057359 7.686079 9.792403 9.029868 41 42 43 41 H 0.000000 42 H 6.538386 0.000000 43 H 6.659998 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698136044 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000042 0.000025 -0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2542 1390. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.16D-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 0.000000142 -0.000000049 -0.000000087 2 9 -0.000000551 0.000000228 0.000000238 3 9 -0.000000291 0.000000144 0.000000075 4 8 -0.000000127 0.000000115 -0.000000148 5 1 -0.000000141 0.000000099 -0.000000062 6 7 -0.000000480 0.000000401 -0.000000386 7 7 -0.000000455 0.000000355 -0.000000256 8 7 -0.000000332 0.000000270 -0.000000276 9 7 0.000000168 -0.000000137 0.000000088 10 7 0.000000862 -0.000000583 0.000000306 11 6 -0.000000541 0.000000385 -0.000000322 12 6 -0.000000348 0.000000299 -0.000000385 13 6 -0.000000206 0.000000189 -0.000000225 14 6 -0.000000172 0.000000102 -0.000000106 15 6 -0.000000271 0.000000141 0.000000075 16 6 -0.000000379 0.000000158 0.000000075 17 6 -0.000000500 0.000000198 0.000000190 18 6 -0.000000543 0.000000192 0.000000269 19 6 -0.000000455 0.000000253 0.000000247 20 6 -0.000000329 0.000000166 0.000000133 21 6 -0.000000053 0.000000041 -0.000000013 22 6 0.000000077 -0.000000060 -0.000000008 23 6 0.000000312 -0.000000113 -0.000000084 24 6 0.000000317 -0.000000200 -0.000000015 25 6 0.000000429 -0.000000277 0.000000063 26 6 0.000000569 -0.000000324 0.000000005 27 6 0.000000678 -0.000000464 0.000000085 28 6 0.000000655 -0.000000435 0.000000184 29 6 0.000000529 -0.000000334 0.000000190 30 6 0.000000415 -0.000000308 0.000000154 31 6 0.000000746 -0.000000485 0.000000334 32 1 -0.000000651 0.000000466 -0.000000313 33 1 -0.000000264 0.000000276 -0.000000406 34 1 -0.000000339 0.000000174 0.000000030 35 1 -0.000000613 0.000000229 0.000000378 36 1 -0.000000073 0.000000046 0.000000038 37 1 0.000000407 -0.000000157 -0.000000136 38 1 0.000000577 -0.000000301 -0.000000024 39 1 0.000000773 -0.000000464 0.000000089 40 1 0.000000500 -0.000000364 0.000000309 41 1 0.000000304 -0.000000230 0.000000200 42 1 -0.000000227 0.000000197 -0.000000191 43 1 -0.000000118 0.000000161 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000014 Search for a local minimum. Step number 111 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 12 13 14 15 16 17 18 19 20 111 DE= 2.27D-11 DEPred=-1.41D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00066 0.00370 0.00471 0.00521 0.00895 Eigenvalues --- 0.01220 0.01475 0.01487 0.01623 0.01738 Eigenvalues --- 0.01759 0.01809 0.01955 0.01989 0.02013 Eigenvalues --- 0.02019 0.02059 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02239 Eigenvalues --- 0.02264 0.02315 0.02329 0.02421 0.02444 Eigenvalues --- 0.02516 0.03731 0.04611 0.04833 0.05521 Eigenvalues --- 0.05663 0.06127 0.06532 0.07168 0.07665 Eigenvalues --- 0.07911 0.08005 0.09505 0.12719 0.13217 Eigenvalues --- 0.15369 0.15479 0.15731 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16298 0.17212 0.19207 0.19808 0.22039 Eigenvalues --- 0.22750 0.22903 0.23053 0.23416 0.23789 Eigenvalues --- 0.23942 0.24312 0.24506 0.24568 0.24905 Eigenvalues --- 0.25069 0.25125 0.25371 0.25766 0.25834 Eigenvalues --- 0.26320 0.27838 0.31371 0.32796 0.34044 Eigenvalues --- 0.34413 0.34661 0.35033 0.35153 0.35295 Eigenvalues --- 0.35384 0.35408 0.35483 0.35577 0.35680 Eigenvalues --- 0.35960 0.36022 0.36448 0.36807 0.38830 Eigenvalues --- 0.39232 0.39559 0.40487 0.41356 0.41920 Eigenvalues --- 0.42594 0.43169 0.44165 0.44422 0.44949 Eigenvalues --- 0.45160 0.45877 0.46081 0.46140 0.48126 Eigenvalues --- 0.48845 0.49796 0.50724 0.50800 0.51140 Eigenvalues --- 0.52288 0.53206 0.53782 0.54801 0.55216 Eigenvalues --- 0.58850 0.65239 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.29252207D-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: 0.84406 0.15594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000477 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 3.38794 -0.00000 -0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 -0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 0.00000 -0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 0.00000 -0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 -0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 -0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 -0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 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D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.834736D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176978 5.324019 7.730577 2 9 0 -0.344253 7.440146 1.384536 3 9 0 2.915346 10.184018 4.809389 4 8 0 2.686189 5.923225 5.016101 5 1 0 1.735414 5.738935 4.989468 6 7 0 5.236109 6.059188 1.637511 7 7 0 4.965882 8.136667 2.516511 8 7 0 4.761267 7.181201 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245779 7.410739 1.445526 12 6 0 4.924333 5.954580 2.918371 13 6 0 4.394760 7.545822 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114300 4.089123 16 6 0 1.182032 7.417219 3.178972 17 6 0 0.432386 8.130330 2.249846 18 6 0 0.407826 9.530780 2.237803 19 6 0 1.238035 10.189708 3.119849 20 6 0 2.024331 9.510126 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745906 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077544 6.425054 12.172554 27 6 0 0.734504 6.900027 13.431547 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762347 9.173460 12.570023 30 6 0 1.104908 8.688513 11.315143 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871234 0.493521 33 1 0 4.804873 5.041992 3.483009 34 1 0 1.166304 6.335709 3.134649 35 1 0 -0.299566 10.040773 1.586731 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592159 4.604221 9.982737 38 1 0 1.201815 5.356301 12.037498 39 1 0 0.591695 6.210778 14.256184 40 1 0 0.638880 10.238805 12.729920 41 1 0 1.251232 9.371928 10.487419 42 1 0 4.648193 8.594793 4.955046 43 1 0 4.966110 6.936353 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576997 5.684854 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928552 8.468974 7.352169 7.245708 27 C 6.088152 12.107267 9.480626 8.693845 8.580131 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372953 8.116900 8.445528 8.379000 30 C 5.031726 10.113132 6.916578 7.058697 7.007975 31 C 8.225624 13.629194 10.574157 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002719 6.055430 5.636491 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416056 10.964412 8.859379 7.198943 7.078550 39 H 6.773700 12.964053 10.508469 9.478857 9.348945 40 H 7.177346 11.726754 8.241365 9.072966 9.020300 41 H 4.984250 9.441389 5.972335 6.624800 6.607612 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266909 4.541336 4.596012 6.678351 13.789564 18 C 5.977008 4.774631 5.097619 6.925938 13.765795 19 C 5.936591 4.298353 4.645999 6.192456 12.976789 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332019 10.549311 9.482367 3.731145 4.842262 27 C 12.651906 11.771654 10.750406 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216098 10.946129 10.139622 4.228817 3.520029 30 C 10.846047 9.624322 8.787640 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819039 5.675830 6.109614 7.846291 14.431934 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177178 10.608856 9.457306 4.089598 5.640516 39 H 13.447099 12.675271 11.606786 5.838269 3.496379 40 H 12.713978 11.289626 10.589188 4.865103 3.502314 41 H 10.255455 8.880308 8.148341 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090644 26 C 11.550536 10.032897 8.143140 7.334171 8.308103 27 C 12.817064 11.356734 9.378821 8.593872 9.504047 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122821 10.992620 8.711866 7.961546 8.634236 30 C 10.779094 9.621236 7.369361 6.586029 7.302408 31 C 14.461245 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871108 38 H 11.522336 9.867804 8.189749 7.385171 8.449941 39 H 13.682594 12.140157 10.260371 9.483564 10.437555 40 H 12.512355 11.531963 9.160543 8.449954 8.999854 41 H 10.077624 9.080772 6.732670 5.969643 6.562228 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076698 7.444527 6.350604 25 C 7.919042 8.924040 9.173560 8.481149 7.461417 26 C 9.048747 10.088822 10.430404 9.805603 8.779359 27 C 10.275362 11.253237 11.503368 10.835435 9.863220 28 C 10.512874 11.390699 11.470436 10.711318 9.816814 29 C 9.563073 10.378008 10.344473 9.516555 8.661262 30 C 8.235254 9.107330 9.142944 8.332715 7.410635 31 C 11.874681 12.704809 12.722644 11.944647 11.101134 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342709 5.493375 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095123 10.202225 10.681325 10.143352 9.077813 39 H 11.158344 12.159861 12.469872 11.843462 10.861277 40 H 9.973814 10.692065 10.518517 9.628856 8.861471 41 H 7.565651 8.370764 8.294138 7.412829 6.527031 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420407 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561564 13.811925 14.033680 13.027212 11.697752 33 H 9.555837 10.908419 11.468520 10.769627 9.398360 34 H 9.038782 10.321385 10.698952 9.861150 8.512339 35 H 11.270736 12.297692 12.211103 11.068540 9.921851 36 H 6.274914 7.346565 7.334562 6.233373 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339647 9.488954 9.597130 8.568694 7.281104 43 H 7.718100 8.967575 9.323444 8.503244 7.176479 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419807 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179765 38 H 4.588183 12.562382 9.287631 8.956630 11.550625 39 H 2.678195 14.696079 11.626617 11.137070 13.265679 40 H 2.681361 13.367249 11.395952 10.372152 11.184388 41 H 4.606064 10.951518 8.968749 7.955442 9.059502 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552192 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516247 10.423525 8.900900 43 H 3.316838 6.057359 7.686085 9.792407 9.029863 41 42 43 41 H 0.000000 42 H 6.538381 0.000000 43 H 6.659992 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698104621 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000006 -0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2944 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 4 cycles NFock= 4 Conv=0.25D-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 0.000000151 -0.000000048 -0.000000128 2 9 -0.000000531 0.000000250 0.000000263 3 9 -0.000000263 0.000000165 0.000000093 4 8 -0.000000136 0.000000133 -0.000000145 5 1 -0.000000140 0.000000092 -0.000000062 6 7 -0.000000479 0.000000391 -0.000000405 7 7 -0.000000457 0.000000318 -0.000000244 8 7 -0.000000335 0.000000287 -0.000000278 9 7 0.000000180 -0.000000099 0.000000030 10 7 0.000000859 -0.000000582 0.000000312 11 6 -0.000000541 0.000000410 -0.000000317 12 6 -0.000000349 0.000000320 -0.000000362 13 6 -0.000000208 0.000000182 -0.000000238 14 6 -0.000000162 0.000000130 -0.000000093 15 6 -0.000000313 0.000000110 0.000000041 16 6 -0.000000376 0.000000203 0.000000075 17 6 -0.000000467 0.000000236 0.000000215 18 6 -0.000000527 0.000000178 0.000000296 19 6 -0.000000499 0.000000183 0.000000191 20 6 -0.000000368 0.000000138 0.000000114 21 6 -0.000000049 0.000000033 -0.000000035 22 6 0.000000086 -0.000000040 -0.000000031 23 6 0.000000313 -0.000000164 -0.000000082 24 6 0.000000311 -0.000000183 0.000000012 25 6 0.000000427 -0.000000265 0.000000079 26 6 0.000000559 -0.000000329 0.000000062 27 6 0.000000673 -0.000000386 0.000000112 28 6 0.000000651 -0.000000433 0.000000205 29 6 0.000000510 -0.000000375 0.000000252 30 6 0.000000403 -0.000000271 0.000000175 31 6 0.000000775 -0.000000524 0.000000229 32 1 -0.000000650 0.000000463 -0.000000316 33 1 -0.000000265 0.000000269 -0.000000405 34 1 -0.000000336 0.000000188 0.000000033 35 1 -0.000000594 0.000000218 0.000000397 36 1 -0.000000073 0.000000035 0.000000039 37 1 0.000000398 -0.000000197 -0.000000107 38 1 0.000000586 -0.000000322 -0.000000029 39 1 0.000000782 -0.000000459 0.000000075 40 1 0.000000498 -0.000000379 0.000000299 41 1 0.000000300 -0.000000227 0.000000186 42 1 -0.000000226 0.000000187 -0.000000191 43 1 -0.000000117 0.000000164 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000009 Search for a local minimum. Step number 112 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 13 14 15 16 17 18 19 20 112 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00354 0.00469 0.00521 0.00894 Eigenvalues --- 0.01218 0.01475 0.01488 0.01623 0.01738 Eigenvalues --- 0.01759 0.01809 0.01954 0.01991 0.02013 Eigenvalues --- 0.02019 0.02062 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02240 Eigenvalues --- 0.02266 0.02315 0.02334 0.02421 0.02444 Eigenvalues --- 0.02516 0.03732 0.04610 0.04833 0.05521 Eigenvalues --- 0.05671 0.06137 0.06520 0.07171 0.07669 Eigenvalues --- 0.07908 0.08005 0.09505 0.12724 0.13241 Eigenvalues --- 0.15375 0.15477 0.15731 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16116 Eigenvalues --- 0.16300 0.17219 0.19204 0.19801 0.22041 Eigenvalues --- 0.22744 0.22912 0.23053 0.23414 0.23788 Eigenvalues --- 0.23942 0.24314 0.24507 0.24566 0.24905 Eigenvalues --- 0.25068 0.25122 0.25371 0.25766 0.25835 Eigenvalues --- 0.26321 0.27838 0.31370 0.32810 0.34042 Eigenvalues --- 0.34414 0.34668 0.35035 0.35155 0.35298 Eigenvalues --- 0.35384 0.35409 0.35484 0.35577 0.35680 Eigenvalues --- 0.35960 0.36022 0.36443 0.36817 0.38838 Eigenvalues --- 0.39239 0.39555 0.40490 0.41358 0.41920 Eigenvalues --- 0.42587 0.43128 0.44166 0.44405 0.44946 Eigenvalues --- 0.45164 0.45885 0.46082 0.46139 0.48128 Eigenvalues --- 0.48847 0.49807 0.50722 0.50805 0.51127 Eigenvalues --- 0.52290 0.53211 0.53793 0.54796 0.55204 Eigenvalues --- 0.58853 0.65238 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.46933124D-14. 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= 6.90338210D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001344 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 -0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 -0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 -0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 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-3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 -0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08456 0.00000 0.00000 0.00002 0.00002 -3.08453 D80 0.05682 0.00000 0.00000 0.00002 0.00002 0.05684 D81 0.06743 0.00000 0.00000 0.00002 0.00002 0.06746 D82 -3.07438 0.00000 0.00000 0.00002 0.00002 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.425000D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176972 5.324019 7.730575 2 9 0 -0.344252 7.440157 1.384534 3 9 0 2.915353 10.184018 4.809391 4 8 0 2.686184 5.923225 5.016100 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236106 6.059182 1.637512 7 7 0 4.965884 8.136661 2.516512 8 7 0 4.761266 7.181196 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990753 11 6 0 5.245780 7.410732 1.445527 12 6 0 4.924330 5.954574 2.918372 13 6 0 4.394760 7.545818 4.820638 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182032 7.417225 3.178971 17 6 0 0.432389 8.130338 2.249845 18 6 0 0.407832 9.530788 2.237803 19 6 0 1.238043 10.189714 3.119849 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745901 5.482402 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077568 6.425056 12.172559 27 6 0 0.734528 6.900028 13.431552 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762323 9.173458 12.570018 30 6 0 1.104884 8.688512 11.315138 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470910 7.871227 0.493522 33 1 0 4.804867 5.041986 3.483010 34 1 0 1.166301 6.335715 3.134648 35 1 0 -0.299557 10.040783 1.586731 36 1 0 2.528200 8.913195 6.597673 37 1 0 1.592151 4.604221 9.982735 38 1 0 1.201860 5.356305 12.037508 39 1 0 0.591738 6.210780 14.256194 40 1 0 0.638838 10.238801 12.729911 41 1 0 1.251191 9.371925 10.487410 42 1 0 4.648196 8.594787 4.955048 43 1 0 4.966107 6.936346 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754258 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722346 8 N 5.319718 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616470 11.772659 11.665332 11 C 7.298890 5.590443 4.943439 4.638233 5.260905 12 C 5.576995 5.684854 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485616 6.655283 4.478257 4.390331 24 C 2.575649 8.616449 6.110572 4.933669 4.883936 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706612 10.928563 8.468973 7.352169 7.245712 27 C 6.088151 12.107277 9.480625 8.693845 8.580135 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372946 8.116902 8.445528 8.378997 30 C 5.031726 10.113124 6.916580 7.058696 7.007972 31 C 8.225624 13.629195 10.574158 10.612582 10.509747 32 H 8.349445 5.898799 5.523278 5.657130 6.222069 33 H 5.002718 6.055431 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964431 8.859376 7.198943 7.078557 39 H 6.773700 12.964069 10.508468 9.478857 9.348950 40 H 7.177346 11.726741 8.241369 9.072966 9.020295 41 H 4.984250 9.441372 5.972339 6.624799 6.607605 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598613 5.629370 12.991935 17 C 5.266910 4.541336 4.596012 6.678352 13.789565 18 C 5.977009 4.774631 5.097620 6.925939 13.765797 19 C 5.936593 4.298353 4.646000 6.192457 12.976790 20 C 5.276628 3.572545 3.634058 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073189 7.028854 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332013 10.549306 9.482361 3.731145 4.842262 27 C 12.651902 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958828 11.054003 5.079760 2.596639 29 C 12.216102 10.946134 10.139626 4.228818 3.520029 30 C 10.846050 9.624327 8.787645 2.840786 4.844833 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223413 35 H 6.819040 5.675830 6.109614 7.846292 14.431936 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348689 7.728850 38 H 11.177168 10.608846 9.457295 4.089596 5.640516 39 H 13.447092 12.675264 11.606779 5.838269 3.496379 40 H 12.713985 11.289634 10.589196 4.865104 3.502314 41 H 10.255462 8.880317 8.148350 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771183 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550532 10.032892 8.143134 7.334170 8.308106 27 C 12.817060 11.356729 9.378816 8.593872 9.504050 28 C 13.086505 11.800914 9.638317 8.875975 9.655150 29 C 12.122825 10.992624 8.711871 7.961547 8.634234 30 C 10.779098 9.621239 7.369366 6.586030 7.302406 31 C 14.461245 13.210605 11.012322 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701002 7.926670 6.569236 5.719339 6.871109 38 H 11.522327 9.867793 8.189737 7.385169 8.449947 39 H 13.682587 12.140149 10.260362 9.483563 10.437560 40 H 12.512362 11.531970 9.160552 8.449956 8.999850 41 H 10.077632 9.080780 6.732681 5.969645 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612310 7.705746 8.076699 7.444528 6.350605 25 C 7.919044 8.924041 9.173561 8.481150 7.461417 26 C 9.048754 10.088831 10.430413 9.805609 8.779362 27 C 10.275368 11.253246 11.503376 10.835441 9.863223 28 C 10.512875 11.390701 11.470437 10.711320 9.816815 29 C 9.563069 10.378002 10.344468 9.516553 8.661261 30 C 8.235249 9.107324 9.142938 8.332712 7.410634 31 C 11.874682 12.704810 12.722646 11.944649 11.101135 32 H 5.080574 5.342144 5.606373 5.494556 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577654 9.255141 8.855638 7.743026 38 H 9.095134 10.202240 10.681339 10.143361 9.077818 39 H 11.158353 12.159874 12.469884 11.843471 10.861281 40 H 9.973806 10.692054 10.518506 9.628849 8.861469 41 H 7.565641 8.370750 8.294125 7.412820 6.527027 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250814 8.982448 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223348 5.385119 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811921 14.033680 13.027216 11.697756 33 H 9.555831 10.908413 11.468518 10.769630 9.398364 34 H 9.038789 10.321392 10.698953 9.861146 8.512334 35 H 11.270747 12.297702 12.211105 11.068534 9.921844 36 H 6.274913 7.346565 7.334563 6.233375 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339640 9.488948 9.597130 8.568701 7.281112 43 H 7.718090 8.967566 9.323443 8.503250 7.176486 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278541 3.877402 0.000000 35 H 13.419809 6.261020 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619138 10.759334 7.263581 7.076420 10.179767 38 H 4.588183 12.562374 9.287620 8.956641 11.550642 39 H 2.678195 14.696073 11.626609 11.137079 13.265694 40 H 2.681361 13.367256 11.395958 10.372144 11.184376 41 H 4.606064 10.951526 8.968757 7.955431 9.059486 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516234 10.423515 8.900912 43 H 3.316838 6.057358 7.686067 9.792395 9.029875 41 42 43 41 H 0.000000 42 H 6.538395 0.000000 43 H 6.660008 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697815241 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000018 0.000011 -0.000006 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2855 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000150 -0.000000046 -0.000000119 2 9 -0.000000563 0.000000218 0.000000224 3 9 -0.000000311 0.000000128 0.000000057 4 8 -0.000000119 0.000000121 -0.000000149 5 1 -0.000000153 0.000000092 -0.000000061 6 7 -0.000000474 0.000000402 -0.000000395 7 7 -0.000000456 0.000000351 -0.000000258 8 7 -0.000000322 0.000000272 -0.000000287 9 7 0.000000182 -0.000000121 0.000000036 10 7 0.000000860 -0.000000581 0.000000311 11 6 -0.000000545 0.000000389 -0.000000311 12 6 -0.000000355 0.000000304 -0.000000375 13 6 -0.000000217 0.000000186 -0.000000214 14 6 -0.000000186 0.000000140 -0.000000098 15 6 -0.000000274 0.000000150 0.000000061 16 6 -0.000000353 0.000000164 0.000000108 17 6 -0.000000496 0.000000216 0.000000197 18 6 -0.000000519 0.000000233 0.000000285 19 6 -0.000000457 0.000000177 0.000000254 20 6 -0.000000330 0.000000178 0.000000129 21 6 -0.000000052 0.000000039 -0.000000025 22 6 0.000000080 -0.000000038 -0.000000012 23 6 0.000000315 -0.000000135 -0.000000082 24 6 0.000000307 -0.000000186 0.000000019 25 6 0.000000426 -0.000000261 0.000000070 26 6 0.000000569 -0.000000325 0.000000017 27 6 0.000000674 -0.000000441 0.000000092 28 6 0.000000652 -0.000000429 0.000000194 29 6 0.000000527 -0.000000345 0.000000207 30 6 0.000000414 -0.000000301 0.000000155 31 6 0.000000757 -0.000000497 0.000000301 32 1 -0.000000651 0.000000464 -0.000000313 33 1 -0.000000264 0.000000274 -0.000000407 34 1 -0.000000342 0.000000171 0.000000027 35 1 -0.000000615 0.000000225 0.000000380 36 1 -0.000000075 0.000000028 0.000000043 37 1 0.000000403 -0.000000187 -0.000000116 38 1 0.000000574 -0.000000318 -0.000000029 39 1 0.000000772 -0.000000468 0.000000088 40 1 0.000000503 -0.000000367 0.000000307 41 1 0.000000307 -0.000000230 0.000000198 42 1 -0.000000228 0.000000191 -0.000000193 43 1 -0.000000112 0.000000163 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000009 Search for a local minimum. Step number 113 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 14 15 16 17 18 19 20 113 Trust test= 0.00D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00367 0.00468 0.00521 0.00895 Eigenvalues --- 0.01218 0.01475 0.01487 0.01623 0.01738 Eigenvalues --- 0.01759 0.01810 0.01954 0.01992 0.02013 Eigenvalues --- 0.02019 0.02060 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02240 Eigenvalues --- 0.02264 0.02315 0.02329 0.02421 0.02444 Eigenvalues --- 0.02514 0.03732 0.04612 0.04831 0.05521 Eigenvalues --- 0.05675 0.06150 0.06500 0.07164 0.07672 Eigenvalues --- 0.07898 0.08005 0.09506 0.12722 0.13211 Eigenvalues --- 0.15368 0.15469 0.15733 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16115 Eigenvalues --- 0.16300 0.17209 0.19210 0.19758 0.22042 Eigenvalues --- 0.22741 0.22917 0.23053 0.23409 0.23787 Eigenvalues --- 0.23942 0.24315 0.24506 0.24563 0.24905 Eigenvalues --- 0.25068 0.25124 0.25373 0.25765 0.25833 Eigenvalues --- 0.26325 0.27844 0.31363 0.32826 0.34038 Eigenvalues --- 0.34415 0.34674 0.35033 0.35154 0.35300 Eigenvalues --- 0.35384 0.35408 0.35481 0.35578 0.35678 Eigenvalues --- 0.35962 0.36019 0.36455 0.36832 0.38834 Eigenvalues --- 0.39238 0.39550 0.40477 0.41365 0.41919 Eigenvalues --- 0.42550 0.43142 0.44163 0.44390 0.44945 Eigenvalues --- 0.45164 0.45882 0.46083 0.46136 0.48130 Eigenvalues --- 0.48846 0.49800 0.50721 0.50799 0.51121 Eigenvalues --- 0.52293 0.53197 0.53751 0.54796 0.55189 Eigenvalues --- 0.58851 0.65240 1.25591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.41312817D-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= 6.72694980D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 -0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 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-0.00004 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00004 -0.00004 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.310666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176982 5.324019 7.730578 2 9 0 -0.344252 7.440137 1.384535 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686192 5.923224 5.016102 5 1 0 1.735417 5.738932 4.989468 6 7 0 5.236110 6.059195 1.637510 7 7 0 4.965881 8.136672 2.516512 8 7 0 4.761267 7.181206 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990752 11 6 0 5.245779 7.410745 1.445526 12 6 0 4.924335 5.954585 2.918370 13 6 0 4.394760 7.545826 4.820637 14 6 0 2.881730 7.326968 5.121205 15 6 0 1.988126 8.114297 4.089122 16 6 0 1.182032 7.417214 3.178972 17 6 0 0.432385 8.130323 2.249845 18 6 0 0.407821 9.530773 2.237802 19 6 0 1.238028 10.189703 3.119848 20 6 0 2.024326 9.510123 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628205 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077525 6.425053 12.172550 27 6 0 0.734485 6.900027 13.431543 28 6 0 0.573810 8.280422 13.638678 29 6 0 0.762367 9.173462 12.570027 30 6 0 1.104927 8.688515 11.315147 31 6 0 0.219767 8.774275 14.936544 32 1 0 5.470907 7.871242 0.493521 33 1 0 4.804875 5.041997 3.483007 34 1 0 1.166308 6.335704 3.134650 35 1 0 -0.299572 10.040763 1.586730 36 1 0 2.528195 8.913195 6.597672 37 1 0 1.592166 4.604220 9.982738 38 1 0 1.201779 5.356299 12.037490 39 1 0 0.591661 6.210776 14.256177 40 1 0 0.638915 10.238808 12.729928 41 1 0 1.251266 9.371930 10.487427 42 1 0 4.648191 8.594796 4.955047 43 1 0 4.966111 6.936357 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857421 5.754254 5.697452 4.235027 4.857267 7 N 6.547936 5.473943 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777765 4.227816 4.255530 10 N 9.385757 14.711370 11.616468 11.772659 11.665333 11 C 7.298892 5.590442 4.943437 4.638234 5.260906 12 C 5.576998 5.684850 5.049764 3.067694 3.808563 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107444 6.396317 6.323454 26 C 4.706612 10.928545 8.468975 7.352169 7.245705 27 C 6.088152 12.107261 9.480626 8.693845 8.580129 28 C 6.798245 12.317181 9.330745 9.185171 9.089408 29 C 6.343471 11.372962 8.116898 8.445528 8.379003 30 C 5.031726 10.113141 6.916576 7.058697 7.007979 31 C 8.225625 13.629196 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523276 5.657132 6.222071 33 H 5.002721 6.055425 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964399 8.859381 7.198943 7.078545 39 H 6.773701 12.964043 10.508470 9.478857 9.348941 40 H 7.177346 11.726769 8.241362 9.072966 9.020305 41 H 4.984250 9.441405 5.972332 6.624800 6.607618 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421154 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544873 3.908195 3.598612 5.629370 12.991935 17 C 5.266906 4.541337 4.596011 6.678351 13.789565 18 C 5.977004 4.774632 5.097618 6.925939 13.765796 19 C 5.936589 4.298353 4.645998 6.192456 12.976789 20 C 5.276626 3.572545 3.634057 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844116 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332023 10.549314 9.482371 3.731146 4.842262 27 C 12.651910 11.771657 10.750410 4.874951 3.516312 28 C 13.065180 11.958827 11.054003 5.079759 2.596639 29 C 12.216095 10.946125 10.139618 4.228816 3.520029 30 C 10.846043 9.624317 8.787636 2.840784 4.844834 31 C 14.470648 13.311249 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345248 4.249981 3.708039 5.831786 13.223414 35 H 6.819035 5.675830 6.109613 7.846292 14.431935 36 H 6.330982 4.816759 4.216971 2.561369 9.748713 37 H 9.221611 8.922147 7.689551 3.348689 7.728853 38 H 11.177186 10.608863 9.457314 4.089599 5.640515 39 H 13.447105 12.675276 11.606792 5.838269 3.496379 40 H 12.713973 11.289618 10.589181 4.865102 3.502314 41 H 10.255449 8.880299 8.148333 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828359 2.578790 1.575948 0.000000 16 C 4.418022 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392151 2.816230 19 C 5.156358 5.618334 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771184 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550540 10.032902 8.143145 7.334172 8.308101 27 C 12.817067 11.356738 9.378825 8.593873 9.504046 28 C 13.086505 11.800915 9.638316 8.875975 9.655149 29 C 12.122817 10.992617 8.711862 7.961545 8.634238 30 C 10.779090 9.621232 7.369356 6.586028 7.302411 31 C 14.461244 13.210606 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569236 5.719339 6.871108 38 H 11.522344 9.867812 8.189758 7.385173 8.449938 39 H 13.682599 12.140163 10.260377 9.483565 10.437552 40 H 12.512348 11.531958 9.160535 8.449953 8.999857 41 H 10.077616 9.080765 6.732660 5.969642 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612309 7.705744 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461416 26 C 9.048743 10.088817 10.430398 9.805599 8.779357 27 C 10.275359 11.253233 11.503363 10.835432 9.863218 28 C 10.512875 11.390700 11.470436 10.711318 9.816813 29 C 9.563078 10.378015 10.344479 9.516559 8.661263 30 C 8.235260 9.107337 9.142951 8.332720 7.410637 31 C 11.874682 12.704810 12.722645 11.944647 11.101134 32 H 5.080574 5.342144 5.606371 5.494554 5.187973 33 H 4.342705 5.493370 6.405758 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095115 10.202214 10.681315 10.143346 9.077810 39 H 11.158338 12.159853 12.469863 11.843457 10.861274 40 H 9.973822 10.692076 10.518527 9.628862 8.861474 41 H 7.565661 8.370777 8.294151 7.412837 6.527034 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901322 4.644150 6.322354 6.649231 8.022106 35 H 6.056277 7.133889 9.250812 8.982446 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765434 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561568 13.811928 14.033679 13.027207 11.697748 33 H 9.555843 10.908423 11.468521 10.769625 9.398358 34 H 9.038778 10.321382 10.698953 9.861156 8.512345 35 H 11.270730 12.297686 12.211104 11.068548 9.921860 36 H 6.274915 7.346566 7.334562 6.233371 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339652 9.488958 9.597128 8.568688 7.281097 43 H 7.718107 8.967581 9.323444 8.503238 7.176472 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088311 5.278542 3.877397 0.000000 35 H 13.419808 6.261019 7.391814 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759335 7.263584 7.076419 10.179765 38 H 4.588183 12.562389 9.287641 8.956622 11.550613 39 H 2.678195 14.696084 11.626625 11.137064 13.265669 40 H 2.681361 13.367242 11.395947 10.372161 11.184401 41 H 4.606064 10.951511 8.968743 7.955452 9.059517 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790222 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516257 10.423531 8.900890 43 H 3.316839 6.057359 7.686098 9.792417 9.029853 41 42 43 41 H 0.000000 42 H 6.538368 0.000000 43 H 6.659979 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698437823 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000034 -0.000020 0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3166 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2867 1382. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000176 -0.000000068 -0.000000185 2 9 -0.000000536 0.000000249 0.000000264 3 9 -0.000000254 0.000000163 0.000000101 4 8 -0.000000189 0.000000134 -0.000000152 5 1 -0.000000081 0.000000097 -0.000000059 6 7 -0.000000500 0.000000395 -0.000000378 7 7 -0.000000462 0.000000315 -0.000000247 8 7 -0.000000349 0.000000288 -0.000000254 9 7 0.000000184 -0.000000128 0.000000018 10 7 0.000000856 -0.000000576 0.000000326 11 6 -0.000000523 0.000000407 -0.000000337 12 6 -0.000000328 0.000000297 -0.000000383 13 6 -0.000000203 0.000000190 -0.000000244 14 6 -0.000000117 0.000000077 -0.000000043 15 6 -0.000000346 0.000000231 0.000000018 16 6 -0.000000386 0.000000186 0.000000082 17 6 -0.000000470 0.000000186 0.000000193 18 6 -0.000000526 0.000000225 0.000000298 19 6 -0.000000439 0.000000140 0.000000243 20 6 -0.000000420 0.000000123 0.000000073 21 6 -0.000000059 0.000000036 -0.000000019 22 6 0.000000079 0.000000005 -0.000000040 23 6 0.000000293 -0.000000170 -0.000000023 24 6 0.000000310 -0.000000136 -0.000000024 25 6 0.000000428 -0.000000268 0.000000096 26 6 0.000000558 -0.000000333 0.000000060 27 6 0.000000682 -0.000000417 0.000000118 28 6 0.000000650 -0.000000414 0.000000214 29 6 0.000000509 -0.000000366 0.000000220 30 6 0.000000401 -0.000000263 0.000000177 31 6 0.000000773 -0.000000530 0.000000222 32 1 -0.000000653 0.000000467 -0.000000310 33 1 -0.000000262 0.000000280 -0.000000409 34 1 -0.000000333 0.000000198 0.000000033 35 1 -0.000000603 0.000000216 0.000000393 36 1 -0.000000062 0.000000015 0.000000026 37 1 0.000000395 -0.000000206 -0.000000099 38 1 0.000000591 -0.000000318 -0.000000027 39 1 0.000000782 -0.000000456 0.000000074 40 1 0.000000497 -0.000000385 0.000000300 41 1 0.000000296 -0.000000237 0.000000193 42 1 -0.000000223 0.000000176 -0.000000192 43 1 -0.000000135 0.000000174 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000326 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 0.000000014 Search for a local minimum. Step number 114 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 15 16 17 18 19 20 114 DE= 4.55D-12 DEPred=-2.31D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00349 0.00470 0.00521 0.00892 Eigenvalues --- 0.01213 0.01475 0.01488 0.01623 0.01738 Eigenvalues --- 0.01759 0.01810 0.01954 0.01992 0.02013 Eigenvalues --- 0.02019 0.02060 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02240 Eigenvalues --- 0.02268 0.02314 0.02336 0.02421 0.02444 Eigenvalues --- 0.02516 0.03734 0.04608 0.04831 0.05519 Eigenvalues --- 0.05667 0.06161 0.06465 0.07186 0.07669 Eigenvalues --- 0.07892 0.08005 0.09506 0.12721 0.13130 Eigenvalues --- 0.15350 0.15472 0.15737 0.15921 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16115 Eigenvalues --- 0.16299 0.17219 0.19206 0.19693 0.22043 Eigenvalues --- 0.22743 0.22930 0.23054 0.23406 0.23786 Eigenvalues --- 0.23943 0.24316 0.24511 0.24565 0.24905 Eigenvalues --- 0.25068 0.25123 0.25371 0.25768 0.25839 Eigenvalues --- 0.26331 0.27850 0.31371 0.32850 0.34028 Eigenvalues --- 0.34418 0.34673 0.35034 0.35156 0.35300 Eigenvalues --- 0.35384 0.35408 0.35478 0.35578 0.35682 Eigenvalues --- 0.35962 0.36014 0.36455 0.36828 0.38828 Eigenvalues --- 0.39238 0.39540 0.40469 0.41366 0.41920 Eigenvalues --- 0.42499 0.43123 0.44158 0.44383 0.44946 Eigenvalues --- 0.45162 0.45875 0.46080 0.46134 0.48129 Eigenvalues --- 0.48849 0.49796 0.50720 0.50806 0.51141 Eigenvalues --- 0.52299 0.53189 0.53713 0.54797 0.55173 Eigenvalues --- 0.58847 0.65244 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.82059191D-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= 7.41611479D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08457 0.00000 0.00000 0.00004 0.00004 -3.08453 D80 0.05680 0.00000 0.00000 0.00004 0.00004 0.05685 D81 0.06741 0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07439 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.167240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324019 7.730575 2 9 0 -0.344253 7.440160 1.384534 3 9 0 2.915354 10.184018 4.809391 4 8 0 2.686183 5.923225 5.016099 5 1 0 1.735407 5.738938 4.989466 6 7 0 5.236106 6.059180 1.637512 7 7 0 4.965884 8.136660 2.516512 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245780 7.410731 1.445527 12 6 0 4.924330 5.954573 2.918372 13 6 0 4.394760 7.545817 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089123 16 6 0 1.182032 7.417226 3.178971 17 6 0 0.432389 8.130340 2.249845 18 6 0 0.407833 9.530790 2.237803 19 6 0 1.238044 10.189715 3.119850 20 6 0 2.024338 9.510129 4.007810 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745900 5.482402 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077572 6.425056 12.172560 27 6 0 0.734532 6.900029 13.431553 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762319 9.173458 12.570017 30 6 0 1.104880 8.688511 11.315136 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470910 7.871226 0.493522 33 1 0 4.804867 5.041985 3.483010 34 1 0 1.166300 6.335716 3.134648 35 1 0 -0.299556 10.040785 1.586731 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592149 4.604221 9.982735 38 1 0 1.201867 5.356305 12.037509 39 1 0 0.591745 6.210781 14.256196 40 1 0 0.638830 10.238800 12.729909 41 1 0 1.251184 9.371924 10.487408 42 1 0 4.648196 8.594786 4.955047 43 1 0 4.966107 6.936345 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754260 5.697455 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722346 8 N 5.319718 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616470 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638232 5.260904 12 C 5.576995 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390331 24 C 2.575649 8.616449 6.110572 4.933669 4.883936 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928565 8.468973 7.352169 7.245713 27 C 6.088151 12.107278 9.480625 8.693846 8.580135 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372944 8.116903 8.445528 8.378996 30 C 5.031726 10.113121 6.916581 7.058696 7.007971 31 C 8.225624 13.629194 10.574158 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222069 33 H 5.002718 6.055433 5.636492 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723244 5.253965 5.122581 38 H 4.416056 10.964434 8.859376 7.198944 7.078558 39 H 6.773700 12.964071 10.508468 9.478858 9.348951 40 H 7.177346 11.726737 8.241370 9.072966 9.020294 41 H 4.984250 9.441369 5.972340 6.624799 6.607604 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124309 16 C 4.544877 3.908194 3.598614 5.629370 12.991934 17 C 5.266911 4.541336 4.596013 6.678351 13.789565 18 C 5.977009 4.774631 5.097620 6.925939 13.765797 19 C 5.936593 4.298353 4.646000 6.192456 12.976790 20 C 5.276629 3.572545 3.634058 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332013 10.549305 9.482360 3.731145 4.842262 27 C 12.651901 11.771649 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946135 10.139627 4.228818 3.520029 30 C 10.846051 9.624328 8.787646 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345251 4.249980 3.708040 5.831786 13.223413 35 H 6.819041 5.675830 6.109615 7.846292 14.431936 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348689 7.728850 38 H 11.177167 10.608845 9.457293 4.089596 5.640516 39 H 13.447091 12.675263 11.606777 5.838269 3.496379 40 H 12.713986 11.289636 10.589198 4.865104 3.502314 41 H 10.255464 8.880319 8.148352 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800969 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550531 10.032891 8.143133 7.334170 8.308107 27 C 12.817059 11.356728 9.378815 8.593872 9.504051 28 C 13.086505 11.800914 9.638317 8.875975 9.655150 29 C 12.122826 10.992625 8.711873 7.961547 8.634234 30 C 10.779099 9.621240 7.369367 6.586030 7.302405 31 C 14.461245 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764568 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701002 7.926670 6.569236 5.719339 6.871109 38 H 11.522326 9.867792 8.189735 7.385169 8.449947 39 H 13.682586 12.140148 10.260361 9.483563 10.437560 40 H 12.512364 11.531971 9.160554 8.449956 8.999849 41 H 10.077633 9.080781 6.732683 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705746 8.076699 7.444528 6.350604 25 C 7.919043 8.924041 9.173561 8.481150 7.461417 26 C 9.048755 10.088832 10.430414 9.805609 8.779362 27 C 10.275368 11.253246 11.503376 10.835441 9.863223 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563067 10.378001 10.344466 9.516552 8.661260 30 C 8.235248 9.107322 9.142936 8.332711 7.410633 31 C 11.874682 12.704810 12.722645 11.944649 11.101135 32 H 5.080574 5.342144 5.606373 5.494556 5.187975 33 H 4.342711 5.493377 6.405764 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577653 9.255141 8.855638 7.743026 38 H 9.095136 10.202242 10.681341 10.143363 9.077818 39 H 11.158354 12.159875 12.469885 11.843472 10.861282 40 H 9.973804 10.692052 10.518504 9.628848 8.861468 41 H 7.565638 8.370747 8.294122 7.412818 6.527026 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223348 5.385119 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811921 14.033680 13.027217 11.697757 33 H 9.555830 10.908412 11.468518 10.769631 9.398365 34 H 9.038790 10.321392 10.698952 9.861144 8.512333 35 H 11.270748 12.297703 12.211105 11.068532 9.921842 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339639 9.488947 9.597130 8.568703 7.281113 43 H 7.718089 8.967565 9.323443 8.503252 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088310 5.278541 3.877404 0.000000 35 H 13.419808 6.261021 7.391820 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619138 10.759334 7.263581 7.076420 10.179767 38 H 4.588183 12.562372 9.287619 8.956643 11.550644 39 H 2.678195 14.696072 11.626608 11.137080 13.265696 40 H 2.681361 13.367258 11.395959 10.372142 11.184372 41 H 4.606064 10.951527 8.968758 7.955429 9.059482 42 H 10.921240 4.594084 3.848874 4.532202 6.157656 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516232 10.423514 8.900914 43 H 3.316838 6.057358 7.686064 9.792393 9.029877 41 42 43 41 H 0.000000 42 H 6.538398 0.000000 43 H 6.660011 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697655654 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000037 0.000022 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2518. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2680 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2518. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1780 1235. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000150 -0.000000034 -0.000000119 2 9 -0.000000555 0.000000225 0.000000232 3 9 -0.000000295 0.000000144 0.000000073 4 8 -0.000000124 0.000000122 -0.000000145 5 1 -0.000000154 0.000000091 -0.000000060 6 7 -0.000000479 0.000000391 -0.000000417 7 7 -0.000000477 0.000000333 -0.000000240 8 7 -0.000000314 0.000000281 -0.000000307 9 7 0.000000183 -0.000000089 0.000000021 10 7 0.000000862 -0.000000586 0.000000299 11 6 -0.000000531 0.000000398 -0.000000301 12 6 -0.000000362 0.000000325 -0.000000348 13 6 -0.000000208 0.000000190 -0.000000224 14 6 -0.000000194 0.000000153 -0.000000119 15 6 -0.000000286 0.000000099 0.000000051 16 6 -0.000000346 0.000000181 0.000000106 17 6 -0.000000477 0.000000239 0.000000220 18 6 -0.000000528 0.000000217 0.000000287 19 6 -0.000000483 0.000000172 0.000000220 20 6 -0.000000331 0.000000167 0.000000128 21 6 -0.000000052 0.000000043 -0.000000025 22 6 0.000000082 -0.000000056 -0.000000025 23 6 0.000000317 -0.000000169 -0.000000098 24 6 0.000000317 -0.000000192 0.000000036 25 6 0.000000423 -0.000000260 0.000000062 26 6 0.000000558 -0.000000340 0.000000054 27 6 0.000000660 -0.000000397 0.000000103 28 6 0.000000650 -0.000000432 0.000000192 29 6 0.000000525 -0.000000367 0.000000251 30 6 0.000000411 -0.000000270 0.000000170 31 6 0.000000769 -0.000000507 0.000000271 32 1 -0.000000651 0.000000461 -0.000000314 33 1 -0.000000263 0.000000270 -0.000000409 34 1 -0.000000341 0.000000178 0.000000028 35 1 -0.000000603 0.000000220 0.000000387 36 1 -0.000000078 0.000000032 0.000000047 37 1 0.000000401 -0.000000192 -0.000000110 38 1 0.000000574 -0.000000326 -0.000000034 39 1 0.000000774 -0.000000467 0.000000077 40 1 0.000000506 -0.000000372 0.000000301 41 1 0.000000311 -0.000000224 0.000000187 42 1 -0.000000229 0.000000186 -0.000000191 43 1 -0.000000111 0.000000161 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000012 Search for a local minimum. Step number 115 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 16 17 18 19 20 115 DE= -2.36D-11 DEPred=-3.17D-12 R= 7.47D+00 Trust test= 7.47D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00376 0.00467 0.00521 0.00894 Eigenvalues --- 0.01217 0.01475 0.01488 0.01623 0.01738 Eigenvalues --- 0.01760 0.01811 0.01954 0.01993 0.02013 Eigenvalues --- 0.02019 0.02058 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02136 0.02161 0.02169 0.02239 Eigenvalues --- 0.02262 0.02315 0.02328 0.02421 0.02444 Eigenvalues --- 0.02515 0.03732 0.04607 0.04830 0.05521 Eigenvalues --- 0.05673 0.06166 0.06497 0.07172 0.07675 Eigenvalues --- 0.07893 0.08005 0.09509 0.12720 0.13173 Eigenvalues --- 0.15360 0.15472 0.15741 0.15921 0.15992 Eigenvalues --- 0.15998 0.16003 0.16007 0.16026 0.16116 Eigenvalues --- 0.16299 0.17204 0.19222 0.19726 0.22043 Eigenvalues --- 0.22752 0.22943 0.23059 0.23404 0.23789 Eigenvalues --- 0.23942 0.24316 0.24508 0.24576 0.24905 Eigenvalues --- 0.25069 0.25125 0.25375 0.25765 0.25836 Eigenvalues --- 0.26335 0.27852 0.31377 0.32859 0.34037 Eigenvalues --- 0.34420 0.34683 0.35036 0.35160 0.35301 Eigenvalues --- 0.35384 0.35408 0.35482 0.35577 0.35687 Eigenvalues --- 0.35963 0.36016 0.36469 0.36840 0.38841 Eigenvalues --- 0.39249 0.39551 0.40478 0.41366 0.41920 Eigenvalues --- 0.42550 0.43111 0.44159 0.44396 0.44946 Eigenvalues --- 0.45164 0.45875 0.46079 0.46132 0.48134 Eigenvalues --- 0.48853 0.49800 0.50722 0.50816 0.51179 Eigenvalues --- 0.52305 0.53200 0.53700 0.54798 0.55169 Eigenvalues --- 0.58850 0.65246 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.36807606D-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= 6.66485131D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003952 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 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-0.00000 -3.11849 D64 0.08813 0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00006 -0.00006 -3.08459 D80 0.05685 -0.00000 0.00000 -0.00006 -0.00006 0.05678 D81 0.06746 -0.00000 0.00000 -0.00007 -0.00007 0.06739 D82 -3.07435 -0.00000 0.00000 -0.00007 -0.00007 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.995513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176987 5.324019 7.730579 2 9 0 -0.344251 7.440126 1.384535 3 9 0 2.915331 10.184019 4.809387 4 8 0 2.686196 5.923224 5.016103 5 1 0 1.735421 5.738930 4.989470 6 7 0 5.236112 6.059202 1.637509 7 7 0 4.965880 8.136679 2.516512 8 7 0 4.761267 7.181211 3.467744 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067841 9.174048 15.990752 11 6 0 5.245779 7.410753 1.445526 12 6 0 4.924336 5.954591 2.918369 13 6 0 4.394760 7.545830 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988124 8.114294 4.089122 16 6 0 1.182033 7.417208 3.178971 17 6 0 0.432384 8.130314 2.249845 18 6 0 0.407816 9.530764 2.237801 19 6 0 1.238020 10.189697 3.119846 20 6 0 2.024321 9.510120 4.007807 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183985 7.111989 7.598936 23 6 0 1.745913 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077503 6.425051 12.172545 27 6 0 0.734463 6.900026 13.431538 28 6 0 0.573811 8.280423 13.638679 29 6 0 0.762389 9.173465 12.570033 30 6 0 1.104949 8.688516 11.315152 31 6 0 0.219768 8.774277 14.936544 32 1 0 5.470906 7.871250 0.493521 33 1 0 4.804878 5.042002 3.483005 34 1 0 1.166312 6.335698 3.134650 35 1 0 -0.299579 10.040752 1.586728 36 1 0 2.528192 8.913195 6.597672 37 1 0 1.592174 4.604220 9.982740 38 1 0 1.201738 5.356295 12.037482 39 1 0 0.591621 6.210774 14.256168 40 1 0 0.638955 10.238812 12.729936 41 1 0 1.251305 9.371933 10.487436 42 1 0 4.648188 8.594801 4.955047 43 1 0 4.966112 6.936362 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857423 5.754250 5.697451 4.235028 4.857268 7 N 6.547937 5.473943 3.695082 4.042808 4.722349 8 N 5.319721 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703123 4.777765 4.227816 4.255530 10 N 9.385757 14.711372 11.616466 11.772659 11.665334 11 C 7.298893 5.590440 4.943435 4.638236 5.260907 12 C 5.576999 5.684846 5.049763 3.067694 3.808562 13 C 4.280505 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115092 4.195605 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933669 4.883936 25 C 4.012792 9.845777 7.107444 6.396317 6.323454 26 C 4.706612 10.928537 8.468975 7.352169 7.245702 27 C 6.088152 12.107254 9.480626 8.693845 8.580127 28 C 6.798245 12.317182 9.330744 9.185171 9.089408 29 C 6.343471 11.372971 8.116895 8.445528 8.379007 30 C 5.031727 10.113151 6.916573 7.058697 7.007983 31 C 8.225625 13.629197 10.574154 10.612583 10.509749 32 H 8.349449 5.898799 5.523274 5.657134 6.222073 33 H 5.002722 6.055419 5.636489 2.759665 3.489514 34 H 4.813266 2.562120 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964384 8.859383 7.198943 7.078538 39 H 6.773701 12.964031 10.508471 9.478857 9.348937 40 H 7.177346 11.726784 8.241359 9.072966 9.020311 41 H 4.984250 9.441424 5.972328 6.624801 6.607625 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904147 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615690 14.421152 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585486 12 C 1.322403 2.219171 1.353883 6.822903 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138261 14 C 4.391638 3.432745 2.507556 3.796570 11.413095 15 C 4.558863 3.367586 2.991166 4.689112 12.124309 16 C 4.544870 3.908195 3.598611 5.629371 12.991936 17 C 5.266903 4.541337 4.596010 6.678352 13.789566 18 C 5.977001 4.774631 5.097617 6.925939 13.765797 19 C 5.936586 4.298353 4.645997 6.192456 12.976788 20 C 5.276623 3.572545 3.634056 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505349 8.025896 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332028 10.549319 9.482377 3.731146 4.842262 27 C 12.651915 11.771660 10.750414 4.874951 3.516312 28 C 13.065181 11.958826 11.054003 5.079759 2.596639 29 C 12.216092 10.946120 10.139613 4.228816 3.520029 30 C 10.846040 9.624312 8.787631 2.840783 4.844834 31 C 14.470648 13.311247 12.437703 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508760 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345245 4.249982 3.708038 5.831787 13.223416 35 H 6.819031 5.675830 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748712 37 H 9.221613 8.922148 7.689552 3.348689 7.728855 38 H 11.177195 10.608872 9.457324 4.089600 5.640515 39 H 13.447112 12.675282 11.606799 5.838270 3.496379 40 H 12.713966 11.289609 10.589173 4.865101 3.502314 41 H 10.255441 8.880290 8.148323 2.475498 5.662667 42 H 4.216749 2.501451 2.055017 4.795847 12.015126 43 H 3.994597 3.239327 2.082121 4.546575 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828357 2.578790 1.575947 0.000000 16 C 4.418021 4.026412 3.610155 2.582516 1.401459 17 C 4.932897 5.035706 4.759308 3.858675 2.409051 18 C 5.341165 5.800960 5.148469 4.392151 2.816230 19 C 5.156357 5.618331 4.455079 3.860368 2.410280 20 C 4.620652 4.715798 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576966 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816437 25 C 10.440077 9.061156 7.016736 6.190188 7.090645 26 C 11.550545 10.032908 8.143150 7.334173 8.308099 27 C 12.817070 11.356743 9.378830 8.593874 9.504043 28 C 13.086504 11.800915 9.638316 8.875975 9.655149 29 C 12.122813 10.992614 8.711856 7.961544 8.634240 30 C 10.779085 9.621228 7.369350 6.586027 7.302413 31 C 14.461243 13.210606 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211942 34 H 4.544330 3.783486 3.837948 2.805651 2.179403 35 H 6.139041 6.764559 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926673 6.569236 5.719339 6.871108 38 H 11.522352 9.867823 8.189768 7.385175 8.449934 39 H 13.682605 12.140171 10.260384 9.483567 10.437549 40 H 12.512341 11.531951 9.160526 8.449951 8.999861 41 H 10.077608 9.080757 6.732649 5.969640 6.562239 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481148 7.461416 26 C 9.048739 10.088810 10.430392 9.805595 8.779354 27 C 10.275355 11.253227 11.503357 10.835427 9.863216 28 C 10.512875 11.390701 11.470437 10.711318 9.816813 29 C 9.563083 10.378022 10.344486 9.516563 8.661265 30 C 8.235266 9.107345 9.142958 8.332724 7.410639 31 C 11.874683 12.704811 12.722645 11.944647 11.101133 32 H 5.080574 5.342143 5.606370 5.494552 5.187972 33 H 4.342700 5.493365 6.405753 6.273207 5.288761 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577653 9.255140 8.855636 7.743025 38 H 9.095106 10.202202 10.681304 10.143338 9.077807 39 H 11.158331 12.159843 12.469854 11.843450 10.861271 40 H 9.973831 10.692088 10.518539 9.628869 8.861477 41 H 7.565672 8.370792 8.294165 7.412846 6.527039 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478333 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770208 2.428847 30 C 5.122522 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248803 8.696740 34 H 3.901322 4.644151 6.322354 6.649232 8.022106 35 H 6.056277 7.133890 9.250811 8.982446 10.017714 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239173 4.873188 2.723105 2.752475 2.168672 39 H 8.187966 6.904097 5.071018 4.664931 3.412207 40 H 6.967251 6.204136 5.926433 4.637627 3.412122 41 H 4.487496 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561572 13.811931 14.033678 13.027203 11.697743 33 H 9.555849 10.908429 11.468522 10.769622 9.398354 34 H 9.038774 10.321379 10.698955 9.861162 8.512352 35 H 11.270722 12.297679 12.211105 11.068556 9.921869 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339657 9.488962 9.597127 8.568681 7.281089 43 H 7.718116 8.967588 9.323444 8.503231 7.176465 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088313 5.278543 3.877392 0.000000 35 H 13.419808 6.261017 7.391809 4.274613 0.000000 36 H 8.653606 6.856083 5.465399 4.526669 5.863210 37 H 6.619142 10.759337 7.263585 7.076420 10.179766 38 H 4.588183 12.562397 9.287651 8.956612 11.550599 39 H 2.678195 14.696089 11.626633 11.137057 13.265658 40 H 2.681361 13.367234 11.395941 10.372171 11.184416 41 H 4.606064 10.951502 8.968736 7.955464 9.059534 42 H 10.921236 4.594083 3.848875 4.532202 6.157657 43 H 10.699451 5.142672 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633442 2.222616 0.000000 39 H 8.349009 4.673790 2.454576 0.000000 40 H 6.552186 6.340689 4.963384 4.307750 0.000000 41 H 4.119605 4.806454 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516268 10.423539 8.900878 43 H 3.316839 6.057360 7.686114 9.792429 9.029842 41 42 43 41 H 0.000000 42 H 6.538354 0.000000 43 H 6.659965 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698847402 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000055 -0.000032 0.000018 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1792 1281. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 424. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.28D-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 0.000000165 -0.000000079 -0.000000120 2 9 -0.000000527 0.000000254 0.000000274 3 9 -0.000000187 0.000000210 0.000000157 4 8 -0.000000229 0.000000130 -0.000000154 5 1 -0.000000029 0.000000107 -0.000000057 6 7 -0.000000516 0.000000414 -0.000000344 7 7 -0.000000453 0.000000331 -0.000000255 8 7 -0.000000375 0.000000297 -0.000000216 9 7 0.000000164 -0.000000127 0.000000106 10 7 0.000000852 -0.000000570 0.000000342 11 6 -0.000000513 0.000000383 -0.000000365 12 6 -0.000000300 0.000000259 -0.000000424 13 6 -0.000000206 0.000000180 -0.000000266 14 6 -0.000000056 0.000000012 -0.000000067 15 6 -0.000000331 0.000000248 0.000000058 16 6 -0.000000417 0.000000162 0.000000058 17 6 -0.000000500 0.000000145 0.000000152 18 6 -0.000000548 0.000000214 0.000000276 19 6 -0.000000423 0.000000234 0.000000247 20 6 -0.000000486 0.000000078 0.000000032 21 6 -0.000000064 0.000000053 -0.000000019 22 6 0.000000063 -0.000000048 -0.000000030 23 6 0.000000286 -0.000000107 -0.000000004 24 6 0.000000312 -0.000000228 -0.000000081 25 6 0.000000434 -0.000000303 0.000000099 26 6 0.000000567 -0.000000335 0.000000020 27 6 0.000000694 -0.000000476 0.000000104 28 6 0.000000645 -0.000000409 0.000000238 29 6 0.000000511 -0.000000334 0.000000179 30 6 0.000000405 -0.000000277 0.000000167 31 6 0.000000768 -0.000000526 0.000000234 32 1 -0.000000657 0.000000472 -0.000000300 33 1 -0.000000261 0.000000288 -0.000000408 34 1 -0.000000328 0.000000205 0.000000039 35 1 -0.000000603 0.000000215 0.000000396 36 1 -0.000000056 0.000000049 0.000000018 37 1 0.000000407 -0.000000136 -0.000000144 38 1 0.000000589 -0.000000276 -0.000000018 39 1 0.000000781 -0.000000448 0.000000073 40 1 0.000000496 -0.000000382 0.000000302 41 1 0.000000293 -0.000000240 0.000000200 42 1 -0.000000219 0.000000185 -0.000000190 43 1 -0.000000148 0.000000179 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000852 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000024 Search for a local minimum. Step number 116 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 17 18 19 20 116 DE= 2.59D-11 DEPred=-6.00D-12 R=-4.32D+00 Trust test=-4.32D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00362 0.00473 0.00522 0.00890 Eigenvalues --- 0.01211 0.01475 0.01488 0.01623 0.01738 Eigenvalues --- 0.01759 0.01811 0.01954 0.01989 0.02012 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02241 Eigenvalues --- 0.02267 0.02314 0.02335 0.02421 0.02444 Eigenvalues --- 0.02515 0.03736 0.04606 0.04829 0.05519 Eigenvalues --- 0.05664 0.06164 0.06479 0.07182 0.07672 Eigenvalues --- 0.07880 0.08005 0.09510 0.12713 0.13109 Eigenvalues --- 0.15329 0.15482 0.15741 0.15921 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16115 Eigenvalues --- 0.16298 0.17228 0.19225 0.19658 0.22042 Eigenvalues --- 0.22748 0.22935 0.23057 0.23402 0.23787 Eigenvalues --- 0.23945 0.24316 0.24513 0.24574 0.24905 Eigenvalues --- 0.25068 0.25122 0.25376 0.25770 0.25846 Eigenvalues --- 0.26333 0.27840 0.31385 0.32839 0.34017 Eigenvalues --- 0.34418 0.34672 0.35036 0.35154 0.35297 Eigenvalues --- 0.35383 0.35408 0.35479 0.35577 0.35682 Eigenvalues --- 0.35963 0.36017 0.36465 0.36804 0.38835 Eigenvalues --- 0.39247 0.39549 0.40468 0.41369 0.41919 Eigenvalues --- 0.42489 0.43111 0.44174 0.44420 0.44944 Eigenvalues --- 0.45160 0.45873 0.46080 0.46139 0.48130 Eigenvalues --- 0.48848 0.49815 0.50721 0.50813 0.51168 Eigenvalues --- 0.52301 0.53170 0.53678 0.54782 0.55149 Eigenvalues --- 0.58838 0.65233 1.25582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.44101848D-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= 7.74138751D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08459 0.00000 0.00000 0.00005 0.00005 -3.08454 D80 0.05678 0.00000 0.00000 0.00005 0.00005 0.05684 D81 0.06739 0.00000 0.00000 0.00005 0.00005 0.06745 D82 -3.07441 0.00000 0.00000 0.00005 0.00005 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.119569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176974 5.324019 7.730576 2 9 0 -0.344254 7.440154 1.384537 3 9 0 2.915351 10.184019 4.809390 4 8 0 2.686187 5.923225 5.016100 5 1 0 1.735411 5.738937 4.989467 6 7 0 5.236108 6.059182 1.637512 7 7 0 4.965883 8.136662 2.516510 8 7 0 4.761267 7.181197 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067845 9.174043 15.990752 11 6 0 5.245780 7.410733 1.445526 12 6 0 4.924332 5.954576 2.918372 13 6 0 4.394761 7.545820 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988129 8.114302 4.089123 16 6 0 1.182031 7.417223 3.178972 17 6 0 0.432387 8.130336 2.249847 18 6 0 0.407829 9.530786 2.237805 19 6 0 1.238039 10.189712 3.119850 20 6 0 2.024335 9.510128 4.007810 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745902 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077560 6.425055 12.172557 27 6 0 0.734519 6.900028 13.431550 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762331 9.173459 12.570019 30 6 0 1.104892 8.688512 11.315139 31 6 0 0.219765 8.774273 14.936543 32 1 0 5.470908 7.871227 0.493520 33 1 0 4.804872 5.041988 3.483011 34 1 0 1.166302 6.335714 3.134649 35 1 0 -0.299562 10.040780 1.586734 36 1 0 2.528201 8.913195 6.597673 37 1 0 1.592153 4.604221 9.982735 38 1 0 1.201844 5.356304 12.037504 39 1 0 0.591722 6.210780 14.256190 40 1 0 0.638852 10.238802 12.729913 41 1 0 1.251205 9.371926 10.487413 42 1 0 4.648195 8.594790 4.955046 43 1 0 4.966109 6.936349 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754261 5.697455 4.235025 4.857266 7 N 6.547935 5.473942 3.695084 4.042804 4.722345 8 N 5.319719 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711366 11.616470 11.772659 11.665332 11 C 7.298890 5.590444 4.943439 4.638232 5.260904 12 C 5.576996 5.684857 5.049766 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107445 6.396317 6.323454 26 C 4.706612 10.928557 8.468974 7.352170 7.245710 27 C 6.088151 12.107271 9.480626 8.693846 8.580133 28 C 6.798244 12.317178 9.330747 9.185171 9.089407 29 C 6.343470 11.372946 8.116902 8.445528 8.378998 30 C 5.031726 10.113124 6.916579 7.058697 7.007973 31 C 8.225624 13.629192 10.574157 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657129 6.222068 33 H 5.002719 6.055435 5.636493 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416056 10.964423 8.859377 7.198944 7.078554 39 H 6.773700 12.964061 10.508469 9.478858 9.348948 40 H 7.177346 11.726743 8.241368 9.072966 9.020297 41 H 4.984250 9.441376 5.972338 6.624800 6.607607 42 H 4.950600 6.245500 2.355762 3.315187 4.079386 43 H 3.904146 6.752722 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138264 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689111 12.124308 16 C 4.544878 3.908194 3.598614 5.629369 12.991933 17 C 5.266913 4.541336 4.596014 6.678350 13.789563 18 C 5.977011 4.774632 5.097621 6.925937 13.765794 19 C 5.936595 4.298354 4.646001 6.192455 12.976788 20 C 5.276630 3.572546 3.634059 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025895 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332015 10.549308 9.482364 3.731145 4.842262 27 C 12.651903 11.771652 10.750404 4.874951 3.516312 28 C 13.065180 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946133 10.139626 4.228817 3.520029 30 C 10.846049 9.624326 8.787643 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345252 4.249979 3.708041 5.831785 13.223412 35 H 6.819043 5.675831 6.109616 7.846290 14.431932 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922147 7.689551 3.348689 7.728851 38 H 11.177171 10.608850 9.457299 4.089597 5.640516 39 H 13.447094 12.675267 11.606782 5.838269 3.496379 40 H 12.713983 11.289632 10.589194 4.865104 3.502314 41 H 10.255460 8.880315 8.148348 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546573 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860369 2.410280 20 C 4.620656 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876997 7.209600 5.656114 4.771184 5.907398 24 C 9.076757 7.634824 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016736 6.190188 7.090644 26 C 11.550534 10.032894 8.143137 7.334170 8.308104 27 C 12.817062 11.356730 9.378819 8.593872 9.504049 28 C 13.086506 11.800914 9.638318 8.875975 9.655149 29 C 12.122824 10.992623 8.711870 7.961547 8.634234 30 C 10.779097 9.621238 7.369365 6.586030 7.302406 31 C 14.461246 13.210605 11.012323 10.272373 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079771 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837950 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926670 6.569237 5.719339 6.871108 38 H 11.522330 9.867797 8.189742 7.385170 8.449944 39 H 13.682590 12.140151 10.260366 9.483564 10.437557 40 H 12.512361 11.531968 9.160549 8.449955 8.999850 41 H 10.077630 9.080777 6.732678 5.969645 6.562224 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512955 7.711418 8.311475 7.842806 6.713990 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481148 7.461416 26 C 9.048751 10.088826 10.430408 9.805605 8.779360 27 C 10.275364 11.253241 11.503371 10.835437 9.863221 28 C 10.512873 11.390698 11.470434 10.711318 9.816814 29 C 9.563069 10.378002 10.344467 9.516552 8.661260 30 C 8.235250 9.107324 9.142938 8.332712 7.410633 31 C 11.874680 12.704808 12.722643 11.944647 11.101134 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342713 5.493379 6.405765 6.273216 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887314 3.922915 2.705106 37 H 7.373763 8.577652 9.255139 8.855636 7.743025 38 H 9.095129 10.202233 10.681332 10.143357 9.077816 39 H 11.158348 12.159867 12.469877 11.843466 10.861279 40 H 9.973807 10.692056 10.518507 9.628850 8.861468 41 H 7.565643 8.370753 8.294127 7.412821 6.527027 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420408 33 H 4.680933 5.300452 6.650923 7.248799 8.696736 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936095 7.128259 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561562 13.811923 14.033681 13.027215 11.697755 33 H 9.555833 10.908415 11.468518 10.769629 9.398362 34 H 9.038785 10.321388 10.698951 9.861146 8.512335 35 H 11.270741 12.297696 12.211102 11.068533 9.921844 36 H 6.274914 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283690 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339644 9.488951 9.597131 8.568700 7.281110 43 H 7.718094 8.967570 9.323444 8.503249 7.176484 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088309 5.278541 3.877405 0.000000 35 H 13.419805 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076418 10.179764 38 H 4.588183 12.562377 9.287624 8.956636 11.550634 39 H 2.678195 14.696075 11.626612 11.137075 13.265686 40 H 2.681361 13.367255 11.395956 10.372146 11.184377 41 H 4.606064 10.951524 8.968754 7.955434 9.059488 42 H 10.921241 4.594084 3.848874 4.532202 6.157656 43 H 10.699452 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109268 8.516240 10.423520 8.900909 43 H 3.316837 6.057360 7.686074 9.792400 9.029872 41 42 43 41 H 0.000000 42 H 6.538392 0.000000 43 H 6.660003 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697494660 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000046 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 738 629. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000142 -0.000000033 -0.000000098 2 9 -0.000000556 0.000000223 0.000000230 3 9 -0.000000329 0.000000125 0.000000050 4 8 -0.000000097 0.000000125 -0.000000146 5 1 -0.000000184 0.000000091 -0.000000063 6 7 -0.000000483 0.000000398 -0.000000412 7 7 -0.000000464 0.000000357 -0.000000247 8 7 -0.000000322 0.000000275 -0.000000306 9 7 0.000000175 -0.000000116 0.000000041 10 7 0.000000861 -0.000000585 0.000000301 11 6 -0.000000537 0.000000383 -0.000000297 12 6 -0.000000355 0.000000316 -0.000000355 13 6 -0.000000201 0.000000192 -0.000000216 14 6 -0.000000208 0.000000131 -0.000000111 15 6 -0.000000269 0.000000105 0.000000063 16 6 -0.000000360 0.000000169 0.000000093 17 6 -0.000000487 0.000000223 0.000000216 18 6 -0.000000537 0.000000187 0.000000275 19 6 -0.000000472 0.000000229 0.000000242 20 6 -0.000000280 0.000000184 0.000000153 21 6 -0.000000055 0.000000049 -0.000000009 22 6 0.000000087 -0.000000056 -0.000000021 23 6 0.000000322 -0.000000134 -0.000000114 24 6 0.000000325 -0.000000193 0.000000026 25 6 0.000000422 -0.000000259 0.000000058 26 6 0.000000563 -0.000000317 0.000000035 27 6 0.000000665 -0.000000415 0.000000088 28 6 0.000000652 -0.000000440 0.000000181 29 6 0.000000531 -0.000000363 0.000000230 30 6 0.000000411 -0.000000296 0.000000168 31 6 0.000000764 -0.000000499 0.000000290 32 1 -0.000000650 0.000000463 -0.000000317 33 1 -0.000000264 0.000000269 -0.000000409 34 1 -0.000000339 0.000000165 0.000000028 35 1 -0.000000612 0.000000233 0.000000376 36 1 -0.000000079 0.000000031 0.000000047 37 1 0.000000401 -0.000000185 -0.000000118 38 1 0.000000572 -0.000000322 -0.000000029 39 1 0.000000772 -0.000000467 0.000000085 40 1 0.000000504 -0.000000368 0.000000306 41 1 0.000000309 -0.000000226 0.000000197 42 1 -0.000000233 0.000000192 -0.000000191 43 1 -0.000000105 0.000000157 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 117 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 18 19 20 117 DE= -3.09D-11 DEPred=-5.12D-12 R= 6.04D+00 Trust test= 6.04D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00377 0.00467 0.00517 0.00894 Eigenvalues --- 0.01216 0.01475 0.01487 0.01623 0.01738 Eigenvalues --- 0.01760 0.01810 0.01954 0.01990 0.02013 Eigenvalues --- 0.02019 0.02056 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02136 0.02161 0.02170 0.02239 Eigenvalues --- 0.02260 0.02315 0.02327 0.02421 0.02444 Eigenvalues --- 0.02516 0.03733 0.04604 0.04823 0.05520 Eigenvalues --- 0.05667 0.06166 0.06499 0.07124 0.07673 Eigenvalues --- 0.07890 0.08005 0.09510 0.12716 0.13173 Eigenvalues --- 0.15350 0.15473 0.15740 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16026 0.16115 Eigenvalues --- 0.16296 0.17208 0.19225 0.19716 0.22043 Eigenvalues --- 0.22747 0.22935 0.23058 0.23404 0.23790 Eigenvalues --- 0.23941 0.24316 0.24508 0.24564 0.24905 Eigenvalues --- 0.25067 0.25125 0.25373 0.25764 0.25832 Eigenvalues --- 0.26333 0.27845 0.31382 0.32817 0.34025 Eigenvalues --- 0.34417 0.34679 0.35035 0.35151 0.35298 Eigenvalues --- 0.35383 0.35408 0.35481 0.35577 0.35678 Eigenvalues --- 0.35962 0.36021 0.36477 0.36830 0.38836 Eigenvalues --- 0.39245 0.39547 0.40465 0.41374 0.41918 Eigenvalues --- 0.42514 0.43120 0.44173 0.44413 0.44943 Eigenvalues --- 0.45166 0.45877 0.46080 0.46142 0.48137 Eigenvalues --- 0.48847 0.49782 0.50720 0.50803 0.51156 Eigenvalues --- 0.52300 0.53169 0.53693 0.54792 0.55150 Eigenvalues --- 0.58845 0.65241 1.25584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.39392825D-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= 7.39090268D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003319 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 -0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 -0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 -0.00000 0.12343 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87743 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 -0.00000 0.00000 -0.00000 -0.00000 3.05657 D55 0.05696 -0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 -0.00000 -0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05541 0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 -0.00000 -0.00000 0.06776 D62 -3.13492 -0.00000 0.00000 0.00000 0.00000 -3.13492 D63 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00005 -0.00005 -3.08459 D80 0.05684 -0.00000 0.00000 -0.00005 -0.00005 0.05678 D81 0.06745 -0.00000 0.00000 -0.00006 -0.00006 0.06739 D82 -3.07436 -0.00000 0.00000 -0.00005 -0.00005 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.736080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176987 5.324019 7.730579 2 9 0 -0.344252 7.440125 1.384536 3 9 0 2.915331 10.184019 4.809387 4 8 0 2.686197 5.923224 5.016103 5 1 0 1.735422 5.738929 4.989469 6 7 0 5.236112 6.059202 1.637509 7 7 0 4.965880 8.136679 2.516512 8 7 0 4.761267 7.181211 3.467743 9 7 0 1.865144 7.709362 8.759099 10 7 0 -0.067841 9.174048 15.990752 11 6 0 5.245779 7.410753 1.445525 12 6 0 4.924337 5.954592 2.918369 13 6 0 4.394760 7.545830 4.820637 14 6 0 2.881731 7.326968 5.121205 15 6 0 1.988125 8.114294 4.089123 16 6 0 1.182033 7.417208 3.178972 17 6 0 0.432383 8.130314 2.249846 18 6 0 0.407815 9.530764 2.237802 19 6 0 1.238020 10.189697 3.119847 20 6 0 2.024321 9.510120 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183985 7.111989 7.598936 23 6 0 1.745913 5.482402 9.372286 24 6 0 1.628207 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077502 6.425051 12.172545 27 6 0 0.734462 6.900026 13.431537 28 6 0 0.573811 8.280423 13.638678 29 6 0 0.762390 9.173465 12.570033 30 6 0 1.104950 8.688517 11.315152 31 6 0 0.219768 8.774276 14.936544 32 1 0 5.470906 7.871250 0.493521 33 1 0 4.804879 5.042002 3.483005 34 1 0 1.166312 6.335698 3.134650 35 1 0 -0.299580 10.040752 1.586729 36 1 0 2.528193 8.913195 6.597672 37 1 0 1.592173 4.604220 9.982740 38 1 0 1.201736 5.356295 12.037481 39 1 0 0.591619 6.210774 14.256167 40 1 0 0.638957 10.238812 12.729937 41 1 0 1.251307 9.371933 10.487436 42 1 0 4.648188 8.594801 4.955047 43 1 0 4.966113 6.936363 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602546 0.968838 0.000000 6 N 6.857423 5.754251 5.697451 4.235028 4.857267 7 N 6.547937 5.473943 3.695082 4.042808 4.722349 8 N 5.319722 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777765 4.227816 4.255530 10 N 9.385757 14.711371 11.616466 11.772659 11.665334 11 C 7.298894 5.590441 4.943436 4.638236 5.260907 12 C 5.577000 5.684847 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107691 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862922 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110571 4.933669 4.883936 25 C 4.012792 9.845776 7.107444 6.396317 6.323455 26 C 4.706612 10.928536 8.468975 7.352169 7.245702 27 C 6.088152 12.107253 9.480626 8.693845 8.580127 28 C 6.798245 12.317181 9.330744 9.185171 9.089409 29 C 6.343471 11.372970 8.116895 8.445528 8.379007 30 C 5.031726 10.113150 6.916573 7.058697 7.007983 31 C 8.225625 13.629196 10.574154 10.612583 10.509749 32 H 8.349449 5.898799 5.523275 5.657134 6.222072 33 H 5.002723 6.055420 5.636489 2.759666 3.489514 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850260 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435640 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964381 8.859383 7.198943 7.078538 39 H 6.773701 12.964029 10.508471 9.478857 9.348936 40 H 7.177346 11.726784 8.241358 9.072967 9.020311 41 H 4.984250 9.441424 5.972328 6.624801 6.607626 42 H 4.950599 6.245501 2.355764 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615690 14.421153 13.568988 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448308 4.683714 12.138261 14 C 4.391637 3.432745 2.507556 3.796570 11.413095 15 C 4.558863 3.367586 2.991166 4.689112 12.124309 16 C 4.544870 3.908195 3.598611 5.629370 12.991935 17 C 5.266903 4.541337 4.596010 6.678351 13.789566 18 C 5.977001 4.774632 5.097617 6.925938 13.765796 19 C 5.936587 4.298353 4.645998 6.192456 12.976788 20 C 5.276624 3.572545 3.634056 5.083585 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025897 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332029 10.549319 9.482377 3.731146 4.842262 27 C 12.651915 11.771661 10.750415 4.874951 3.516312 28 C 13.065181 11.958826 11.054003 5.079759 2.596639 29 C 12.216092 10.946120 10.139613 4.228816 3.520029 30 C 10.846040 9.624312 8.787631 2.840783 4.844834 31 C 14.470649 13.311248 12.437703 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345245 4.249982 3.708039 5.831787 13.223416 35 H 6.819032 5.675831 6.109612 7.846291 14.431935 36 H 6.330981 4.816759 4.216971 2.561369 9.748712 37 H 9.221613 8.922148 7.689553 3.348689 7.728854 38 H 11.177195 10.608873 9.457325 4.089600 5.640515 39 H 13.447112 12.675282 11.606800 5.838270 3.496379 40 H 12.713966 11.289610 10.589173 4.865101 3.502314 41 H 10.255441 8.880290 8.148323 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015126 43 H 3.994597 3.239327 2.082121 4.546575 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575947 0.000000 16 C 4.418021 4.026413 3.610155 2.582516 1.401459 17 C 4.932898 5.035706 4.759309 3.858676 2.409051 18 C 5.341165 5.800961 5.148469 4.392151 2.816230 19 C 5.156357 5.618331 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550545 10.032908 8.143151 7.334173 8.308098 27 C 12.817071 11.356743 9.378830 8.593874 9.504043 28 C 13.086504 11.800916 9.638316 8.875975 9.655149 29 C 12.122813 10.992614 8.711856 7.961544 8.634240 30 C 10.779085 9.621229 7.369350 6.586027 7.302413 31 C 14.461243 13.210607 11.012321 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079771 2.868206 3.406356 4.211943 34 H 4.544331 3.783487 3.837948 2.805651 2.179403 35 H 6.139042 6.764560 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569237 5.719339 6.871108 38 H 11.522353 9.867823 8.189769 7.385175 8.449933 39 H 13.682606 12.140171 10.260385 9.483566 10.437548 40 H 12.512341 11.531951 9.160526 8.449951 8.999861 41 H 10.077608 9.080757 6.732649 5.969640 6.562238 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612309 7.705744 8.076697 7.444526 6.350603 25 C 7.919043 8.924039 9.173559 8.481147 7.461416 26 C 9.048738 10.088809 10.430391 9.805593 8.779354 27 C 10.275354 11.253226 11.503356 10.835426 9.863215 28 C 10.512875 11.390700 11.470435 10.711317 9.816813 29 C 9.563083 10.378021 10.344485 9.516562 8.661265 30 C 8.235266 9.107345 9.142957 8.332724 7.410639 31 C 11.874682 12.704810 12.722644 11.944646 11.101133 32 H 5.080574 5.342144 5.606371 5.494553 5.187972 33 H 4.342701 5.493366 6.405754 6.273208 5.288762 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855635 7.743024 38 H 9.095105 10.202200 10.681302 10.143337 9.077806 39 H 11.158330 12.159842 12.469852 11.843449 10.861270 40 H 9.973831 10.692088 10.518538 9.628869 8.861476 41 H 7.565672 8.370792 8.294165 7.412846 6.527039 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358961 5.234964 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770207 2.428847 30 C 5.122522 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680933 5.300454 6.650928 7.248803 8.696741 34 H 3.901322 4.644150 6.322353 6.649231 8.022106 35 H 6.056277 7.133889 9.250810 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239173 4.873188 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967251 6.204136 5.926433 4.637627 3.412122 41 H 4.487496 3.784266 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128257 43 H 2.765435 3.474374 5.223353 5.385124 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561572 13.811931 14.033678 13.027203 11.697744 33 H 9.555850 10.908429 11.468522 10.769622 9.398355 34 H 9.038773 10.321378 10.698954 9.861162 8.512352 35 H 11.270720 12.297678 12.211103 11.068555 9.921868 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339658 9.488963 9.597127 8.568681 7.281090 43 H 7.718117 8.967589 9.323444 8.503231 7.176465 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088312 5.278543 3.877393 0.000000 35 H 13.419807 6.261018 7.391810 4.274613 0.000000 36 H 8.653607 6.856083 5.465398 4.526669 5.863210 37 H 6.619142 10.759337 7.263586 7.076419 10.179764 38 H 4.588183 12.562398 9.287652 8.956611 11.550597 39 H 2.678195 14.696090 11.626633 11.137056 13.265656 40 H 2.681361 13.367234 11.395941 10.372171 11.184416 41 H 4.606064 10.951502 8.968736 7.955464 9.059534 42 H 10.921236 4.594083 3.848875 4.532202 6.157657 43 H 10.699451 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633442 2.222616 0.000000 39 H 8.349009 4.673789 2.454576 0.000000 40 H 6.552186 6.340689 4.963384 4.307750 0.000000 41 H 4.119605 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109266 8.516269 10.423540 8.900878 43 H 3.316839 6.057361 7.686115 9.792430 9.029841 41 42 43 41 H 0.000000 42 H 6.538354 0.000000 43 H 6.659965 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698748877 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000046 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2875. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2927 229. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 0.000000163 -0.000000075 -0.000000133 2 9 -0.000000532 0.000000252 0.000000268 3 9 -0.000000257 0.000000150 0.000000094 4 8 -0.000000237 0.000000107 -0.000000154 5 1 -0.000000022 0.000000113 -0.000000056 6 7 -0.000000511 0.000000382 -0.000000303 7 7 -0.000000447 0.000000358 -0.000000267 8 7 -0.000000367 0.000000254 -0.000000220 9 7 0.000000170 -0.000000146 0.000000082 10 7 0.000000851 -0.000000572 0.000000339 11 6 -0.000000526 0.000000408 -0.000000359 12 6 -0.000000310 0.000000258 -0.000000445 13 6 -0.000000196 0.000000188 -0.000000251 14 6 -0.000000072 0.000000023 -0.000000040 15 6 -0.000000325 0.000000314 0.000000058 16 6 -0.000000413 0.000000158 0.000000060 17 6 -0.000000521 0.000000077 0.000000135 18 6 -0.000000554 0.000000214 0.000000260 19 6 -0.000000360 0.000000265 0.000000322 20 6 -0.000000427 0.000000107 0.000000072 21 6 -0.000000074 0.000000057 0.000000006 22 6 0.000000075 -0.000000025 -0.000000048 23 6 0.000000295 -0.000000117 -0.000000022 24 6 0.000000308 -0.000000188 -0.000000069 25 6 0.000000434 -0.000000293 0.000000096 26 6 0.000000570 -0.000000333 0.000000028 27 6 0.000000695 -0.000000466 0.000000113 28 6 0.000000648 -0.000000405 0.000000224 29 6 0.000000507 -0.000000341 0.000000180 30 6 0.000000398 -0.000000272 0.000000180 31 6 0.000000770 -0.000000528 0.000000233 32 1 -0.000000654 0.000000475 -0.000000309 33 1 -0.000000260 0.000000305 -0.000000414 34 1 -0.000000329 0.000000198 0.000000038 35 1 -0.000000625 0.000000230 0.000000376 36 1 -0.000000056 0.000000026 0.000000012 37 1 0.000000404 -0.000000158 -0.000000130 38 1 0.000000592 -0.000000286 -0.000000017 39 1 0.000000786 -0.000000447 0.000000073 40 1 0.000000493 -0.000000391 0.000000301 41 1 0.000000289 -0.000000241 0.000000200 42 1 -0.000000221 0.000000182 -0.000000194 43 1 -0.000000151 0.000000184 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 Search for a local minimum. Step number 118 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 19 20 118 DE= 1.77D-11 DEPred=-4.74D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00086 0.00361 0.00471 0.00516 0.00890 Eigenvalues --- 0.01212 0.01475 0.01489 0.01623 0.01738 Eigenvalues --- 0.01759 0.01812 0.01954 0.01986 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02241 Eigenvalues --- 0.02268 0.02314 0.02339 0.02421 0.02444 Eigenvalues --- 0.02516 0.03735 0.04602 0.04824 0.05519 Eigenvalues --- 0.05652 0.06164 0.06491 0.07121 0.07667 Eigenvalues --- 0.07891 0.08005 0.09506 0.12716 0.13181 Eigenvalues --- 0.15326 0.15488 0.15738 0.15920 0.15990 Eigenvalues --- 0.15996 0.16003 0.16007 0.16026 0.16115 Eigenvalues --- 0.16296 0.17225 0.19217 0.19703 0.22041 Eigenvalues --- 0.22743 0.22926 0.23055 0.23417 0.23791 Eigenvalues --- 0.23942 0.24316 0.24507 0.24561 0.24905 Eigenvalues --- 0.25066 0.25123 0.25371 0.25768 0.25836 Eigenvalues --- 0.26333 0.27839 0.31388 0.32789 0.34028 Eigenvalues --- 0.34417 0.34669 0.35031 0.35148 0.35296 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35674 Eigenvalues --- 0.35962 0.36025 0.36458 0.36819 0.38836 Eigenvalues --- 0.39231 0.39543 0.40463 0.41374 0.41917 Eigenvalues --- 0.42508 0.43163 0.44173 0.44424 0.44943 Eigenvalues --- 0.45167 0.45881 0.46080 0.46151 0.48132 Eigenvalues --- 0.48842 0.49766 0.50716 0.50785 0.51147 Eigenvalues --- 0.52295 0.53159 0.53743 0.54792 0.55151 Eigenvalues --- 0.58840 0.65243 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.01209545D-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= 8.55371611D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004527 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 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D81 0.06739 0.00000 0.00000 0.00007 0.00007 0.06747 D82 -3.07441 0.00000 0.00000 0.00007 0.00007 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.016127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324020 7.730575 2 9 0 -0.344251 7.440164 1.384531 3 9 0 2.915356 10.184019 4.809391 4 8 0 2.686180 5.923226 5.016099 5 1 0 1.735404 5.738940 4.989465 6 7 0 5.236106 6.059176 1.637515 7 7 0 4.965886 8.136657 2.516513 8 7 0 4.761265 7.181192 3.467746 9 7 0 1.865142 7.709364 8.759098 10 7 0 -0.067843 9.174041 15.990754 11 6 0 5.245782 7.410727 1.445529 12 6 0 4.924329 5.954570 2.918375 13 6 0 4.394758 7.545816 4.820638 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988129 8.114305 4.089121 16 6 0 1.182031 7.417228 3.178969 17 6 0 0.432390 8.130343 2.249843 18 6 0 0.407836 9.530793 2.237801 19 6 0 1.238047 10.189717 3.119849 20 6 0 2.024339 9.510131 4.007809 21 6 0 2.527476 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077582 6.425056 12.172562 27 6 0 0.734542 6.900028 13.431555 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762311 9.173457 12.570016 30 6 0 1.104872 8.688510 11.315135 31 6 0 0.219766 8.774271 14.936545 32 1 0 5.470913 7.871220 0.493523 33 1 0 4.804864 5.041983 3.483013 34 1 0 1.166299 6.335719 3.134646 35 1 0 -0.299553 10.040790 1.586729 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592148 4.604222 9.982734 38 1 0 1.201884 5.356307 12.037512 39 1 0 0.591762 6.210781 14.256200 40 1 0 0.638815 10.238798 12.729907 41 1 0 1.251168 9.371923 10.487405 42 1 0 4.648196 8.594785 4.955048 43 1 0 4.966104 6.936344 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754261 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695085 4.042804 4.722346 8 N 5.319716 5.520249 3.771520 2.878516 3.681244 9 N 2.616287 7.703124 4.777766 4.227817 4.255530 10 N 9.385755 14.711372 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943441 4.638232 5.260904 12 C 5.576993 5.684857 5.049767 3.067693 3.808563 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552811 16 C 5.107694 2.355859 3.649359 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862924 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717026 4.213528 2.887283 2.982585 23 C 1.704732 8.485618 6.655283 4.478257 4.390331 24 C 2.575649 8.616452 6.110572 4.933669 4.883936 25 C 4.012791 9.845781 7.107445 6.396317 6.323455 26 C 4.706611 10.928571 8.468973 7.352169 7.245714 27 C 6.088151 12.107284 9.480625 8.693845 8.580137 28 C 6.798243 12.317183 9.330748 9.185171 9.089407 29 C 6.343470 11.372944 8.116904 8.445528 8.378996 30 C 5.031726 10.113121 6.916582 7.058696 7.007970 31 C 8.225623 13.629198 10.574159 10.612583 10.509748 32 H 8.349444 5.898800 5.523280 5.657129 6.222069 33 H 5.002715 6.055435 5.636493 2.759667 3.489517 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258580 7.723243 5.253965 5.122582 38 H 4.416056 10.964443 8.859375 7.198943 7.078561 39 H 6.773700 12.964079 10.508468 9.478857 9.348953 40 H 7.177345 11.726735 8.241371 9.072966 9.020292 41 H 4.984249 9.441365 5.972341 6.624799 6.607602 42 H 4.950598 6.245499 2.355761 3.315187 4.079387 43 H 3.904142 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055154 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683713 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558869 3.367586 2.991169 4.689113 12.124311 16 C 4.544878 3.908194 3.598614 5.629371 12.991936 17 C 5.266913 4.541337 4.596014 6.678353 13.789568 18 C 5.977012 4.774633 5.097621 6.925940 13.765800 19 C 5.936596 4.298355 4.646001 6.192458 12.976793 20 C 5.276631 3.572547 3.634059 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505342 8.025893 6.844111 2.312913 7.792433 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404388 26 C 11.332009 10.549302 9.482357 3.731144 4.842262 27 C 12.651897 11.771647 10.750397 4.874950 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216103 10.946137 10.139628 4.228818 3.520029 30 C 10.846051 9.624330 8.787647 2.840786 4.844834 31 C 14.470646 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345251 4.249980 3.708041 5.831787 13.223415 35 H 6.819043 5.675832 6.109616 7.846294 14.431940 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922145 7.689548 3.348689 7.728849 38 H 11.177161 10.608840 9.457288 4.089596 5.640516 39 H 13.447086 12.675260 11.606773 5.838268 3.496379 40 H 12.713988 11.289639 10.589200 4.865105 3.502314 41 H 10.255466 8.880323 8.148355 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546571 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341171 5.800970 5.148469 4.392152 2.816230 19 C 5.156363 5.618339 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727084 4.678770 2.507281 1.483390 2.455276 22 C 6.879555 5.545879 3.576965 2.583063 3.655376 23 C 8.876995 7.209596 5.656111 4.771183 5.907399 24 C 9.076755 7.634821 5.698003 4.821300 5.816438 25 C 10.440075 9.061151 7.016733 6.190188 7.090646 26 C 11.550528 10.032886 8.143129 7.334169 8.308109 27 C 12.817057 11.356724 9.378812 8.593871 9.504053 28 C 13.086505 11.800912 9.638316 8.875975 9.655151 29 C 12.122827 10.992625 8.711873 7.961548 8.634234 30 C 10.779100 9.621240 7.369369 6.586031 7.302405 31 C 14.461245 13.210603 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406358 4.211950 34 H 4.544331 3.783495 3.837949 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926667 6.569234 5.719339 6.871110 38 H 11.522321 9.867785 8.189730 7.385168 8.449950 39 H 13.682582 12.140142 10.260357 9.483563 10.437563 40 H 12.512367 11.531973 9.160556 8.449957 8.999849 41 H 10.077637 9.080784 6.732687 5.969647 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542373 5.719954 6.143861 5.516284 4.321197 23 C 6.512958 7.711422 8.311479 7.842809 6.713992 24 C 6.612311 7.705748 8.076701 7.444530 6.350605 25 C 7.919045 8.924044 9.173564 8.481152 7.461419 26 C 9.048759 10.088837 10.430419 9.805613 8.779364 27 C 10.275372 11.253252 11.503382 10.835445 9.863225 28 C 10.512876 11.390703 11.470440 10.711322 9.816816 29 C 9.563068 10.378001 10.344467 9.516552 8.661261 30 C 8.235248 9.107322 9.142936 8.332711 7.410634 31 C 11.874684 12.704813 12.722649 11.944652 11.101137 32 H 5.080574 5.342146 5.606375 5.494559 5.187977 33 H 4.342712 5.493379 6.405765 6.273216 5.288769 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887314 3.922914 2.705106 37 H 7.373766 8.577656 9.255144 8.855639 7.743026 38 H 9.095141 10.202249 10.681348 10.143367 9.077821 39 H 11.158359 12.159882 12.469892 11.843476 10.861284 40 H 9.973803 10.692050 10.518502 9.628848 8.861468 41 H 7.565636 8.370744 8.294119 7.412817 6.527025 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300450 6.650919 7.248795 8.696733 34 H 3.901321 4.644150 6.322356 6.649233 8.022107 35 H 6.056276 7.133891 9.250816 8.982450 10.017719 36 H 1.083869 2.089343 4.481160 3.886035 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936092 7.128257 43 H 2.765433 3.474370 5.223345 5.385116 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811919 14.033680 13.027219 11.697759 33 H 9.555825 10.908407 11.468515 10.769630 9.398364 34 H 9.038793 10.321396 10.698954 9.861144 8.512332 35 H 11.270754 12.297709 12.211109 11.068532 9.921842 36 H 6.274913 7.346564 7.334564 6.233377 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339636 9.488945 9.597130 8.568705 7.281115 43 H 7.718083 8.967559 9.323440 8.503252 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088312 5.278541 3.877405 0.000000 35 H 13.419812 6.261023 7.391822 4.274613 0.000000 36 H 8.653610 6.856086 5.465399 4.526666 5.863207 37 H 6.619137 10.759332 7.263577 7.076422 10.179769 38 H 4.588183 12.562368 9.287611 8.956648 11.550653 39 H 2.678195 14.696069 11.626601 11.137085 13.265704 40 H 2.681361 13.367261 11.395959 10.372141 11.184371 41 H 4.606064 10.951531 8.968759 7.955426 9.059479 42 H 10.921240 4.594084 3.848874 4.532201 6.157655 43 H 10.699448 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109265 8.516227 10.423510 8.900918 43 H 3.316838 6.057355 7.686056 9.792385 9.029880 41 42 43 41 H 0.000000 42 H 6.538403 0.000000 43 H 6.660014 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1696909314 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000063 0.000037 -0.000020 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1362. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2518 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1362. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 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 0.000000164 -0.000000023 -0.000000183 2 9 -0.000000565 0.000000224 0.000000227 3 9 -0.000000367 0.000000097 0.000000011 4 8 -0.000000116 0.000000151 -0.000000141 5 1 -0.000000165 0.000000085 -0.000000061 6 7 -0.000000471 0.000000390 -0.000000414 7 7 -0.000000485 0.000000338 -0.000000238 8 7 -0.000000301 0.000000281 -0.000000307 9 7 0.000000193 -0.000000085 -0.000000043 10 7 0.000000854 -0.000000584 0.000000306 11 6 -0.000000534 0.000000389 -0.000000296 12 6 -0.000000378 0.000000334 -0.000000346 13 6 -0.000000200 0.000000207 -0.000000221 14 6 -0.000000187 0.000000114 -0.000000069 15 6 -0.000000336 0.000000195 -0.000000007 16 6 -0.000000322 0.000000174 0.000000150 17 6 -0.000000468 0.000000226 0.000000225 18 6 -0.000000519 0.000000237 0.000000301 19 6 -0.000000467 0.000000135 0.000000234 20 6 -0.000000268 0.000000170 0.000000181 21 6 -0.000000061 0.000000079 -0.000000011 22 6 0.000000087 -0.000000039 -0.000000048 23 6 0.000000314 -0.000000199 -0.000000085 24 6 0.000000323 -0.000000148 0.000000063 25 6 0.000000415 -0.000000240 0.000000063 26 6 0.000000554 -0.000000332 0.000000095 27 6 0.000000655 -0.000000372 0.000000104 28 6 0.000000642 -0.000000418 0.000000198 29 6 0.000000525 -0.000000398 0.000000267 30 6 0.000000399 -0.000000247 0.000000188 31 6 0.000000795 -0.000000526 0.000000219 32 1 -0.000000650 0.000000461 -0.000000313 33 1 -0.000000260 0.000000268 -0.000000418 34 1 -0.000000337 0.000000173 0.000000018 35 1 -0.000000605 0.000000226 0.000000380 36 1 -0.000000072 -0.000000011 0.000000048 37 1 0.000000393 -0.000000234 -0.000000079 38 1 0.000000576 -0.000000347 -0.000000038 39 1 0.000000776 -0.000000469 0.000000075 40 1 0.000000506 -0.000000379 0.000000297 41 1 0.000000312 -0.000000229 0.000000189 42 1 -0.000000236 0.000000168 -0.000000190 43 1 -0.000000110 0.000000159 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000854 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000019 Search for a local minimum. Step number 119 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 20 119 DE= -2.73D-12 DEPred=-1.02D-11 R= 2.69D-01 Trust test= 2.69D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.20119078D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002671 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 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-3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00004 -0.00004 -3.08456 D80 0.05685 -0.00000 0.00000 -0.00004 -0.00004 0.05681 D81 0.06747 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-0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.561602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344252 7.440141 1.384535 3 9 0 2.915342 10.184018 4.809389 4 8 0 2.686190 5.923224 5.016102 5 1 0 1.735415 5.738933 4.989468 6 7 0 5.236108 6.059193 1.637510 7 7 0 4.965882 8.136671 2.516512 8 7 0 4.761266 7.181204 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990752 11 6 0 5.245779 7.410744 1.445526 12 6 0 4.924333 5.954583 2.918370 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178972 17 6 0 0.432386 8.130325 2.249845 18 6 0 0.407824 9.530775 2.237802 19 6 0 1.238032 10.189705 3.119848 20 6 0 2.024329 9.510124 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077535 6.425053 12.172552 27 6 0 0.734495 6.900027 13.431545 28 6 0 0.573810 8.280422 13.638679 29 6 0 0.762357 9.173462 12.570025 30 6 0 1.104918 8.688514 11.315145 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871240 0.493521 33 1 0 4.804872 5.041994 3.483007 34 1 0 1.166307 6.335706 3.134649 35 1 0 -0.299568 10.040767 1.586730 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982737 38 1 0 1.201797 5.356300 12.037494 39 1 0 0.591677 6.210777 14.256181 40 1 0 0.638898 10.238806 12.729924 41 1 0 1.251250 9.371929 10.487423 42 1 0 4.648192 8.594794 4.955047 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857421 5.754254 5.697452 4.235027 4.857267 7 N 6.547936 5.473943 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255530 10 N 9.385756 14.711370 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576998 5.684849 5.049764 3.067694 3.808562 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933668 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928549 8.468975 7.352169 7.245707 27 C 6.088152 12.107264 9.480626 8.693845 8.580131 28 C 6.798244 12.317180 9.330746 9.185171 9.089408 29 C 6.343471 11.372958 8.116899 8.445528 8.379002 30 C 5.031726 10.113137 6.916577 7.058697 7.007977 31 C 8.225624 13.629195 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002721 6.055424 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227742 3.386186 3.645649 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964406 8.859380 7.198943 7.078547 39 H 6.773701 12.964048 10.508470 9.478857 9.348943 40 H 7.177346 11.726762 8.241364 9.072966 9.020303 41 H 4.984250 9.441398 5.972334 6.624800 6.607616 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544872 3.908194 3.598612 5.629370 12.991935 17 C 5.266905 4.541336 4.596011 6.678352 13.789565 18 C 5.977003 4.774631 5.097618 6.925939 13.765796 19 C 5.936588 4.298352 4.645998 6.192456 12.976789 20 C 5.276625 3.572544 3.634056 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844116 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332021 10.549312 9.482369 3.731145 4.842262 27 C 12.651909 11.771655 10.750408 4.874951 3.516312 28 C 13.065180 11.958827 11.054003 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624319 8.787638 2.840785 4.844834 31 C 14.470648 13.311249 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345247 4.249981 3.708039 5.831786 13.223414 35 H 6.819034 5.675829 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689552 3.348689 7.728852 38 H 11.177183 10.608860 9.457310 4.089598 5.640515 39 H 13.447103 12.675273 11.606790 5.838269 3.496379 40 H 12.713975 11.289621 10.589185 4.865103 3.502314 41 H 10.255452 8.880303 8.148337 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341165 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550538 10.032901 8.143142 7.334171 8.308102 27 C 12.817065 11.356736 9.378823 8.593873 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122819 10.992619 8.711864 7.961546 8.634237 30 C 10.779092 9.621234 7.369358 6.586028 7.302410 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211945 34 H 4.544331 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926672 6.569236 5.719339 6.871108 38 H 11.522340 9.867809 8.189753 7.385172 8.449940 39 H 13.682597 12.140160 10.260374 9.483565 10.437554 40 H 12.512351 11.531961 9.160539 8.449953 8.999856 41 H 10.077620 9.080769 6.732665 5.969643 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048746 10.088820 10.430402 9.805601 8.779358 27 C 10.275360 11.253235 11.503366 10.835434 9.863219 28 C 10.512874 11.390700 11.470437 10.711319 9.816814 29 C 9.563076 10.378012 10.344477 9.516558 8.661263 30 C 8.235257 9.107334 9.142948 8.332718 7.410636 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080574 5.342143 5.606370 5.494553 5.187972 33 H 4.342704 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095119 10.202220 10.681320 10.143349 9.077812 39 H 11.158341 12.159857 12.469868 11.843460 10.861276 40 H 9.973819 10.692071 10.518523 9.628860 8.861473 41 H 7.565657 8.370771 8.294145 7.412833 6.527033 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901322 4.644150 6.322354 6.649231 8.022105 35 H 6.056277 7.133890 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811926 14.033679 13.027209 11.697750 33 H 9.555841 10.908422 11.468521 10.769627 9.398360 34 H 9.038780 10.321384 10.698953 9.861154 8.512343 35 H 11.270734 12.297690 12.211105 11.068545 9.921857 36 H 6.274915 7.346565 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568691 7.281100 43 H 7.718104 8.967578 9.323444 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088311 5.278542 3.877396 0.000000 35 H 13.419808 6.261017 7.391813 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263584 7.076419 10.179766 38 H 4.588183 12.562386 9.287637 8.956626 11.550620 39 H 2.678195 14.696081 11.626622 11.137067 13.265675 40 H 2.681361 13.367245 11.395950 10.372157 11.184396 41 H 4.606064 10.951514 8.968747 7.955448 9.059510 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790222 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516252 10.423528 8.900895 43 H 3.316839 6.057360 7.686092 9.792413 9.029859 41 42 43 41 H 0.000000 42 H 6.538374 0.000000 43 H 6.659986 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698672370 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000037 -0.000022 0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1973. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1973. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3212 1095. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000000162 -0.000000075 -0.000000150 2 9 -0.000000531 0.000000249 0.000000263 3 9 -0.000000220 0.000000179 0.000000131 4 8 -0.000000215 0.000000102 -0.000000150 5 1 -0.000000054 0.000000101 -0.000000057 6 7 -0.000000493 0.000000385 -0.000000377 7 7 -0.000000433 0.000000304 -0.000000257 8 7 -0.000000365 0.000000282 -0.000000246 9 7 0.000000183 -0.000000112 0.000000039 10 7 0.000000857 -0.000000571 0.000000337 11 6 -0.000000542 0.000000434 -0.000000343 12 6 -0.000000314 0.000000297 -0.000000391 13 6 -0.000000224 0.000000171 -0.000000240 14 6 -0.000000129 0.000000155 -0.000000083 15 6 -0.000000313 0.000000160 0.000000055 16 6 -0.000000380 0.000000207 0.000000076 17 6 -0.000000480 0.000000197 0.000000181 18 6 -0.000000524 0.000000226 0.000000298 19 6 -0.000000454 0.000000148 0.000000230 20 6 -0.000000454 0.000000114 0.000000047 21 6 -0.000000053 0.000000014 -0.000000035 22 6 0.000000083 -0.000000007 -0.000000035 23 6 0.000000302 -0.000000165 -0.000000039 24 6 0.000000290 -0.000000164 -0.000000009 25 6 0.000000433 -0.000000276 0.000000095 26 6 0.000000565 -0.000000349 0.000000036 27 6 0.000000681 -0.000000413 0.000000131 28 6 0.000000650 -0.000000415 0.000000230 29 6 0.000000503 -0.000000351 0.000000228 30 6 0.000000408 -0.000000270 0.000000162 31 6 0.000000768 -0.000000536 0.000000212 32 1 -0.000000653 0.000000465 -0.000000309 33 1 -0.000000265 0.000000283 -0.000000400 34 1 -0.000000340 0.000000203 0.000000040 35 1 -0.000000600 0.000000206 0.000000401 36 1 -0.000000068 0.000000034 0.000000026 37 1 0.000000402 -0.000000190 -0.000000111 38 1 0.000000589 -0.000000308 -0.000000028 39 1 0.000000783 -0.000000456 0.000000070 40 1 0.000000498 -0.000000385 0.000000297 41 1 0.000000297 -0.000000234 0.000000187 42 1 -0.000000215 0.000000182 -0.000000195 43 1 -0.000000135 0.000000179 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000016 Search for a local minimum. Step number 120 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 120 DE= -4.55D-13 DEPred=-3.56D-12 R= 1.28D-01 Trust test= 1.28D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.41051913D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002450 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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0.00000 0.00004 0.00004 0.06746 D82 -3.07438 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.008993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324020 7.730575 2 9 0 -0.344252 7.440163 1.384533 3 9 0 2.915355 10.184018 4.809391 4 8 0 2.686181 5.923226 5.016099 5 1 0 1.735405 5.738939 4.989466 6 7 0 5.236107 6.059177 1.637514 7 7 0 4.965885 8.136658 2.516512 8 7 0 4.761266 7.181193 3.467746 9 7 0 1.865142 7.709363 8.759097 10 7 0 -0.067844 9.174041 15.990753 11 6 0 5.245781 7.410728 1.445528 12 6 0 4.924329 5.954571 2.918374 13 6 0 4.394759 7.545817 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417228 3.178970 17 6 0 0.432389 8.130342 2.249844 18 6 0 0.407835 9.530792 2.237803 19 6 0 1.238046 10.189716 3.119849 20 6 0 2.024339 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077577 6.425056 12.172561 27 6 0 0.734537 6.900029 13.431554 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762314 9.173457 12.570016 30 6 0 1.104875 8.688511 11.315135 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871222 0.493522 33 1 0 4.804866 5.041984 3.483013 34 1 0 1.166299 6.335718 3.134647 35 1 0 -0.299555 10.040788 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592150 4.604222 9.982734 38 1 0 1.201877 5.356306 12.037511 39 1 0 0.591754 6.210781 14.256198 40 1 0 0.638821 10.238799 12.729907 41 1 0 1.251175 9.371923 10.487406 42 1 0 4.648196 8.594786 4.955047 43 1 0 4.966105 6.936345 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754262 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695085 4.042804 4.722346 8 N 5.319717 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943440 4.638232 5.260904 12 C 5.576993 5.684857 5.049767 3.067693 3.808563 13 C 4.280502 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012792 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928568 8.468973 7.352169 7.245713 27 C 6.088151 12.107281 9.480626 8.693845 8.580136 28 C 6.798244 12.317181 9.330748 9.185171 9.089407 29 C 6.343470 11.372943 8.116904 8.445527 8.378995 30 C 5.031726 10.113120 6.916581 7.058696 7.007970 31 C 8.225624 13.629195 10.574159 10.612582 10.509747 32 H 8.349444 5.898800 5.523279 5.657129 6.222069 33 H 5.002716 6.055435 5.636493 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723243 5.253965 5.122581 38 H 4.416056 10.964439 8.859376 7.198944 7.078560 39 H 6.773700 12.964075 10.508468 9.478858 9.348952 40 H 7.177345 11.726735 8.241371 9.072965 9.020292 41 H 4.984249 9.441366 5.972341 6.624799 6.607602 42 H 4.950598 6.245500 2.355761 3.315187 4.079387 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124310 16 C 4.544878 3.908194 3.598614 5.629370 12.991935 17 C 5.266913 4.541336 4.596014 6.678352 13.789566 18 C 5.977012 4.774632 5.097621 6.925939 13.765798 19 C 5.936595 4.298354 4.646001 6.192457 12.976791 20 C 5.276631 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505342 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332010 10.549304 9.482358 3.731145 4.842262 27 C 12.651899 11.771648 10.750399 4.874951 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216102 10.946137 10.139628 4.228818 3.520029 30 C 10.846051 9.624329 8.787646 2.840786 4.844833 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044956 34 H 4.345252 4.249979 3.708041 5.831786 13.223413 35 H 6.819043 5.675831 6.109616 7.846292 14.431937 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922145 7.689549 3.348689 7.728850 38 H 11.177163 10.608842 9.457290 4.089596 5.640516 39 H 13.447088 12.675261 11.606775 5.838268 3.496379 40 H 12.713987 11.289638 10.589199 4.865104 3.502314 41 H 10.255465 8.880321 8.148354 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026422 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800971 5.148469 4.392152 2.816230 19 C 5.156363 5.618339 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545880 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656112 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816438 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550529 10.032888 8.143131 7.334170 8.308108 27 C 12.817058 11.356725 9.378814 8.593872 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122827 10.992625 8.711873 7.961548 8.634234 30 C 10.779100 9.621240 7.369368 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837949 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871110 38 H 11.522323 9.867788 8.189732 7.385168 8.449949 39 H 13.682584 12.140144 10.260359 9.483563 10.437562 40 H 12.512366 11.531972 9.160555 8.449956 8.999849 41 H 10.077635 9.080783 6.732685 5.969646 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048757 10.088835 10.430416 9.805611 8.779363 27 C 10.275370 11.253249 11.503379 10.835443 9.863224 28 C 10.512875 11.390701 11.470438 10.711321 9.816816 29 C 9.563067 10.378000 10.344466 9.516552 8.661261 30 C 8.235247 9.107321 9.142936 8.332711 7.410633 31 C 11.874682 12.704811 12.722646 11.944650 11.101136 32 H 5.080574 5.342145 5.606375 5.494558 5.187976 33 H 4.342713 5.493379 6.405766 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095138 10.202246 10.681345 10.143365 9.077820 39 H 11.158356 12.159878 12.469889 11.843474 10.861283 40 H 9.973803 10.692050 10.518502 9.628847 8.861468 41 H 7.565637 8.370745 8.294120 7.412817 6.527025 42 H 4.068832 5.030592 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650920 7.248796 8.696734 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926430 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474371 5.223346 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027218 11.697758 33 H 9.555827 10.908409 11.468516 10.769630 9.398364 34 H 9.038791 10.321393 10.698953 9.861144 8.512332 35 H 11.270751 12.297706 12.211106 11.068531 9.921842 36 H 6.274913 7.346565 7.334563 6.233376 4.932626 37 H 2.894057 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339638 9.488946 9.597130 8.568704 7.281115 43 H 7.718085 8.967562 9.323441 8.503252 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088310 5.278541 3.877406 0.000000 35 H 13.419809 6.261022 7.391823 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263578 7.076421 10.179768 38 H 4.588183 12.562370 9.287614 8.956646 11.550649 39 H 2.678195 14.696070 11.626604 11.137082 13.265700 40 H 2.681361 13.367260 11.395959 10.372140 11.184371 41 H 4.606064 10.951529 8.968758 7.955427 9.059479 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516230 10.423512 8.900917 43 H 3.316838 6.057356 7.686060 9.792389 9.029879 41 42 43 41 H 0.000000 42 H 6.538401 0.000000 43 H 6.660012 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697255357 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000034 0.000020 -0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2494. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3212 1095. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000150 -0.000000019 -0.000000133 2 9 -0.000000562 0.000000219 0.000000226 3 9 -0.000000307 0.000000147 0.000000059 4 8 -0.000000069 0.000000151 -0.000000140 5 1 -0.000000209 0.000000083 -0.000000065 6 7 -0.000000456 0.000000413 -0.000000456 7 7 -0.000000484 0.000000315 -0.000000220 8 7 -0.000000299 0.000000304 -0.000000327 9 7 0.000000187 -0.000000091 0.000000009 10 7 0.000000862 -0.000000590 0.000000288 11 6 -0.000000540 0.000000377 -0.000000297 12 6 -0.000000390 0.000000347 -0.000000310 13 6 -0.000000197 0.000000191 -0.000000230 14 6 -0.000000205 0.000000130 -0.000000103 15 6 -0.000000295 0.000000079 0.000000029 16 6 -0.000000348 0.000000165 0.000000107 17 6 -0.000000461 0.000000283 0.000000247 18 6 -0.000000515 0.000000209 0.000000295 19 6 -0.000000523 0.000000156 0.000000182 20 6 -0.000000300 0.000000188 0.000000162 21 6 -0.000000046 0.000000048 -0.000000028 22 6 0.000000079 -0.000000070 -0.000000009 23 6 0.000000318 -0.000000170 -0.000000100 24 6 0.000000320 -0.000000180 0.000000042 25 6 0.000000421 -0.000000247 0.000000057 26 6 0.000000556 -0.000000329 0.000000069 27 6 0.000000661 -0.000000388 0.000000087 28 6 0.000000649 -0.000000439 0.000000185 29 6 0.000000528 -0.000000383 0.000000253 30 6 0.000000408 -0.000000271 0.000000167 31 6 0.000000771 -0.000000499 0.000000286 32 1 -0.000000649 0.000000459 -0.000000316 33 1 -0.000000264 0.000000252 -0.000000410 34 1 -0.000000340 0.000000172 0.000000020 35 1 -0.000000598 0.000000222 0.000000389 36 1 -0.000000078 0.000000028 0.000000055 37 1 0.000000397 -0.000000203 -0.000000102 38 1 0.000000575 -0.000000336 -0.000000038 39 1 0.000000772 -0.000000473 0.000000083 40 1 0.000000505 -0.000000364 0.000000302 41 1 0.000000312 -0.000000226 0.000000191 42 1 -0.000000235 0.000000187 -0.000000186 43 1 -0.000000103 0.000000152 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 Search for a local minimum. Step number 121 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 121 DE= -6.37D-12 DEPred=-3.01D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.00541464D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003311 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 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-0.00005 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00005 -0.00005 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.367072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730579 2 9 0 -0.344253 7.440133 1.384538 3 9 0 2.915338 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016103 5 1 0 1.735419 5.738931 4.989469 6 7 0 5.236109 6.059198 1.637508 7 7 0 4.965880 8.136675 2.516511 8 7 0 4.761267 7.181207 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174048 15.990752 11 6 0 5.245778 7.410749 1.445525 12 6 0 4.924335 5.954588 2.918368 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417212 3.178973 17 6 0 0.432384 8.130320 2.249847 18 6 0 0.407819 9.530770 2.237804 19 6 0 1.238026 10.189701 3.119848 20 6 0 2.024326 9.510122 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745909 5.482401 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077519 6.425053 12.172549 27 6 0 0.734479 6.900027 13.431541 28 6 0 0.573809 8.280423 13.638678 29 6 0 0.762372 9.173463 12.570028 30 6 0 1.104932 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871246 0.493520 33 1 0 4.804876 5.041998 3.483004 34 1 0 1.166309 6.335702 3.134651 35 1 0 -0.299574 10.040760 1.586731 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592166 4.604220 9.982739 38 1 0 1.201768 5.356298 12.037489 39 1 0 0.591650 6.210776 14.256174 40 1 0 0.638924 10.238809 12.729929 41 1 0 1.251276 9.371931 10.487429 42 1 0 4.648191 8.594797 4.955047 43 1 0 4.966113 6.936357 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754252 5.697451 4.235028 4.857267 7 N 6.547937 5.473943 3.695081 4.042807 4.722348 8 N 5.319722 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684848 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928541 8.468975 7.352169 7.245704 27 C 6.088152 12.107257 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372961 8.116897 8.445528 8.379004 30 C 5.031726 10.113141 6.916575 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002723 6.055423 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122581 38 H 4.416057 10.964393 8.859381 7.198943 7.078543 39 H 6.773701 12.964037 10.508470 9.478857 9.348940 40 H 7.177346 11.726770 8.241361 9.072966 9.020306 41 H 4.984250 9.441408 5.972331 6.624800 6.607620 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544871 3.908194 3.598611 5.629369 12.991933 17 C 5.266904 4.541336 4.596010 6.678350 13.789563 18 C 5.977002 4.774631 5.097617 6.925938 13.765794 19 C 5.936586 4.298352 4.645997 6.192455 12.976787 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332026 10.549316 9.482374 3.731146 4.842262 27 C 12.651913 11.771658 10.750412 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946123 10.139618 4.228816 3.520029 30 C 10.846043 9.624316 8.787635 2.840784 4.844833 31 C 14.470649 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602577 14.044962 34 H 4.345246 4.249981 3.708039 5.831786 13.223413 35 H 6.819032 5.675829 6.109612 7.846290 14.431933 36 H 6.330981 4.816758 4.216971 2.561369 9.748713 37 H 9.221614 8.922149 7.689553 3.348689 7.728853 38 H 11.177190 10.608866 9.457318 4.089599 5.640515 39 H 13.447109 12.675278 11.606795 5.838270 3.496379 40 H 12.713972 11.289616 10.589180 4.865102 3.502314 41 H 10.255447 8.880297 8.148331 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932897 5.035707 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156356 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634828 5.698007 4.821300 5.816436 25 C 10.440077 9.061157 7.016736 6.190188 7.090644 26 C 11.550542 10.032906 8.143147 7.334172 8.308100 27 C 12.817069 11.356741 9.378827 8.593873 9.504044 28 C 13.086505 11.800917 9.638317 8.875975 9.655148 29 C 12.122816 10.992618 8.711861 7.961545 8.634238 30 C 10.779089 9.621233 7.369355 6.586028 7.302410 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544331 3.783488 3.837949 2.805651 2.179403 35 H 6.139041 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926675 6.569238 5.719339 6.871108 38 H 11.522347 9.867817 8.189761 7.385173 8.449936 39 H 13.682602 12.140167 10.260380 9.483566 10.437551 40 H 12.512346 11.531957 9.160534 8.449952 8.999857 41 H 10.077614 9.080764 6.732658 5.969641 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088813 10.430395 9.805597 8.779355 27 C 10.275356 11.253229 11.503359 10.835429 9.863216 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563078 10.378014 10.344479 9.516558 8.661263 30 C 8.235260 9.107337 9.142950 8.332719 7.410636 31 C 11.874681 12.704808 12.722643 11.944646 11.101133 32 H 5.080573 5.342143 5.606369 5.494551 5.187971 33 H 4.342703 5.493368 6.405755 6.273208 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577650 9.255138 8.855635 7.743024 38 H 9.095112 10.202210 10.681311 10.143343 9.077809 39 H 11.158335 12.159848 12.469859 11.843454 10.861273 40 H 9.973823 10.692077 10.518528 9.628862 8.861473 41 H 7.565662 8.370779 8.294152 7.412838 6.527034 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770208 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300455 6.650929 7.248804 8.696741 34 H 3.901322 4.644149 6.322352 6.649230 8.022105 35 H 6.056277 7.133889 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128258 43 H 2.765435 3.474375 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027206 11.697747 33 H 9.555847 10.908427 11.468523 10.769626 9.398359 34 H 9.038776 10.321380 10.698952 9.861156 8.512346 35 H 11.270726 12.297682 12.211102 11.068547 9.921859 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230910 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488959 9.597128 8.568687 7.281096 43 H 7.718112 8.967585 9.323446 8.503238 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088310 5.278542 3.877395 0.000000 35 H 13.419805 6.261016 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863210 37 H 6.619141 10.759337 7.263587 7.076418 10.179763 38 H 4.588183 12.562392 9.287646 8.956618 11.550608 39 H 2.678195 14.696086 11.626629 11.137061 13.265664 40 H 2.681361 13.367240 11.395947 10.372162 11.184402 41 H 4.606064 10.951508 8.968743 7.955454 9.059519 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516260 10.423534 8.900887 43 H 3.316839 6.057362 7.686104 9.792422 9.029852 41 42 43 41 H 0.000000 42 H 6.538365 0.000000 43 H 6.659978 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698985782 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000046 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2165 1868. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2587 1368. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.16D-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 0.000000153 -0.000000075 -0.000000108 2 9 -0.000000531 0.000000244 0.000000261 3 9 -0.000000211 0.000000182 0.000000141 4 8 -0.000000219 0.000000089 -0.000000157 5 1 -0.000000046 0.000000108 -0.000000057 6 7 -0.000000500 0.000000391 -0.000000354 7 7 -0.000000427 0.000000331 -0.000000256 8 7 -0.000000373 0.000000275 -0.000000245 9 7 0.000000172 -0.000000138 0.000000083 10 7 0.000000860 -0.000000572 0.000000334 11 6 -0.000000542 0.000000417 -0.000000351 12 6 -0.000000304 0.000000271 -0.000000407 13 6 -0.000000219 0.000000173 -0.000000243 14 6 -0.000000120 0.000000126 -0.000000084 15 6 -0.000000286 0.000000173 0.000000093 16 6 -0.000000401 0.000000190 0.000000052 17 6 -0.000000501 0.000000159 0.000000162 18 6 -0.000000545 0.000000206 0.000000275 19 6 -0.000000420 0.000000225 0.000000270 20 6 -0.000000459 0.000000110 0.000000030 21 6 -0.000000058 0.000000013 -0.000000023 22 6 0.000000080 -0.000000016 -0.000000030 23 6 0.000000304 -0.000000122 -0.000000044 24 6 0.000000298 -0.000000194 -0.000000045 25 6 0.000000434 -0.000000290 0.000000095 26 6 0.000000570 -0.000000339 0.000000000 27 6 0.000000687 -0.000000459 0.000000118 28 6 0.000000655 -0.000000423 0.000000215 29 6 0.000000512 -0.000000325 0.000000189 30 6 0.000000413 -0.000000297 0.000000156 31 6 0.000000749 -0.000000515 0.000000268 32 1 -0.000000654 0.000000469 -0.000000309 33 1 -0.000000264 0.000000292 -0.000000402 34 1 -0.000000337 0.000000197 0.000000045 35 1 -0.000000611 0.000000216 0.000000390 36 1 -0.000000066 0.000000047 0.000000020 37 1 0.000000406 -0.000000157 -0.000000135 38 1 0.000000586 -0.000000289 -0.000000020 39 1 0.000000780 -0.000000452 0.000000078 40 1 0.000000497 -0.000000381 0.000000304 41 1 0.000000295 -0.000000235 0.000000196 42 1 -0.000000216 0.000000191 -0.000000196 43 1 -0.000000139 0.000000180 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000018 Search for a local minimum. Step number 122 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 122 DE= 2.00D-11 DEPred=-5.37D-12 R=-3.73D+00 Trust test=-3.73D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.65196809D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002158 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 0.00000 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0.00003 0.06745 D82 -3.07440 0.00000 0.00000 0.00003 0.00003 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.433052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176976 5.324019 7.730576 2 9 0 -0.344254 7.440153 1.384536 3 9 0 2.915350 10.184019 4.809390 4 8 0 2.686187 5.923225 5.016100 5 1 0 1.735411 5.738936 4.989467 6 7 0 5.236108 6.059183 1.637512 7 7 0 4.965883 8.136663 2.516510 8 7 0 4.761267 7.181198 3.467744 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067845 9.174043 15.990752 11 6 0 5.245780 7.410734 1.445526 12 6 0 4.924333 5.954576 2.918372 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988128 8.114302 4.089123 16 6 0 1.182031 7.417223 3.178972 17 6 0 0.432386 8.130335 2.249846 18 6 0 0.407828 9.530785 2.237805 19 6 0 1.238038 10.189712 3.119850 20 6 0 2.024334 9.510128 4.007810 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077557 6.425055 12.172557 27 6 0 0.734517 6.900028 13.431549 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762334 9.173459 12.570020 30 6 0 1.104895 8.688512 11.315140 31 6 0 0.219765 8.774273 14.936544 32 1 0 5.470908 7.871228 0.493520 33 1 0 4.804872 5.041989 3.483011 34 1 0 1.166302 6.335713 3.134649 35 1 0 -0.299563 10.040779 1.586733 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592155 4.604221 9.982736 38 1 0 1.201839 5.356303 12.037503 39 1 0 0.591717 6.210779 14.256189 40 1 0 0.638857 10.238803 12.729915 41 1 0 1.251210 9.371926 10.487414 42 1 0 4.648195 8.594790 4.955046 43 1 0 4.966109 6.936350 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754261 5.697455 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722346 8 N 5.319718 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711367 11.616470 11.772659 11.665332 11 C 7.298890 5.590444 4.943439 4.638232 5.260904 12 C 5.576995 5.684857 5.049766 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928557 8.468974 7.352169 7.245710 27 C 6.088151 12.107271 9.480626 8.693846 8.580133 28 C 6.798244 12.317178 9.330747 9.185171 9.089407 29 C 6.343470 11.372947 8.116901 8.445528 8.378998 30 C 5.031726 10.113126 6.916579 7.058697 7.007973 31 C 8.225624 13.629193 10.574157 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657129 6.222069 33 H 5.002718 6.055435 5.636492 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416056 10.964421 8.859378 7.198944 7.078553 39 H 6.773700 12.964060 10.508469 9.478858 9.348947 40 H 7.177346 11.726745 8.241367 9.072966 9.020297 41 H 4.984250 9.441379 5.972337 6.624800 6.607608 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752722 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689111 12.124309 16 C 4.544878 3.908194 3.598614 5.629369 12.991933 17 C 5.266913 4.541336 4.596014 6.678350 13.789563 18 C 5.977011 4.774632 5.097621 6.925937 13.765794 19 C 5.936595 4.298354 4.646001 6.192455 12.976788 20 C 5.276630 3.572546 3.634059 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332015 10.549308 9.482364 3.731145 4.842262 27 C 12.651904 11.771652 10.750404 4.874951 3.516312 28 C 13.065180 11.958829 11.054003 5.079760 2.596639 29 C 12.216100 10.946133 10.139625 4.228817 3.520029 30 C 10.846049 9.624325 8.787643 2.840785 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345252 4.249980 3.708041 5.831785 13.223412 35 H 6.819043 5.675831 6.109616 7.846290 14.431933 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177172 10.608851 9.457300 4.089597 5.640516 39 H 13.447095 12.675268 11.606782 5.838269 3.496379 40 H 12.713982 11.289631 10.589193 4.865103 3.502314 41 H 10.255459 8.880313 8.148346 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015131 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550534 10.032894 8.143137 7.334171 8.308104 27 C 12.817062 11.356731 9.378819 8.593872 9.504048 28 C 13.086506 11.800914 9.638317 8.875975 9.655149 29 C 12.122824 10.992622 8.711869 7.961547 8.634234 30 C 10.779096 9.621238 7.369364 6.586029 7.302406 31 C 14.461245 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837950 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687513 37 H 9.701002 7.926670 6.569236 5.719339 6.871108 38 H 11.522331 9.867798 8.189743 7.385170 8.449944 39 H 13.682590 12.140152 10.260367 9.483564 10.437557 40 H 12.512360 11.531967 9.160548 8.449955 8.999851 41 H 10.077629 9.080776 6.732676 5.969645 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290674 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461417 26 C 9.048750 10.088826 10.430407 9.805605 8.779360 27 C 10.275364 11.253240 11.503370 10.835437 9.863221 28 C 10.512873 11.390699 11.470435 10.711318 9.816814 29 C 9.563069 10.378003 10.344469 9.516553 8.661261 30 C 8.235251 9.107325 9.142939 8.332712 7.410634 31 C 11.874680 12.704808 12.722643 11.944647 11.101134 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342713 5.493379 6.405765 6.273216 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887314 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095128 10.202232 10.681331 10.143356 9.077815 39 H 11.158348 12.159866 12.469877 11.843466 10.861279 40 H 9.973809 10.692058 10.518509 9.628851 8.861469 41 H 7.565644 8.370755 8.294129 7.412823 6.527028 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420408 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250812 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936094 7.128259 43 H 2.765434 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561562 13.811923 14.033680 13.027214 11.697755 33 H 9.555833 10.908415 11.468518 10.769628 9.398362 34 H 9.038785 10.321388 10.698951 9.861147 8.512336 35 H 11.270740 12.297695 12.211102 11.068535 9.921846 36 H 6.274914 7.346565 7.334563 6.233374 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339644 9.488952 9.597131 8.568699 7.281109 43 H 7.718095 8.967570 9.323443 8.503247 7.176483 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088309 5.278542 3.877405 0.000000 35 H 13.419805 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619139 10.759334 7.263581 7.076419 10.179765 38 H 4.588183 12.562377 9.287625 8.956635 11.550632 39 H 2.678195 14.696076 11.626612 11.137074 13.265685 40 H 2.681361 13.367254 11.395955 10.372147 11.184379 41 H 4.606064 10.951523 8.968753 7.955435 9.059491 42 H 10.921241 4.594084 3.848874 4.532202 6.157656 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516241 10.423521 8.900907 43 H 3.316838 6.057359 7.686076 9.792401 9.029870 41 42 43 41 H 0.000000 42 H 6.538390 0.000000 43 H 6.660000 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697510517 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000031 0.000018 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2400 1532. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2503 1748. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000000146 -0.000000028 -0.000000119 2 9 -0.000000562 0.000000221 0.000000226 3 9 -0.000000342 0.000000117 0.000000028 4 8 -0.000000076 0.000000142 -0.000000143 5 1 -0.000000199 0.000000089 -0.000000065 6 7 -0.000000468 0.000000402 -0.000000411 7 7 -0.000000475 0.000000356 -0.000000246 8 7 -0.000000305 0.000000273 -0.000000310 9 7 0.000000177 -0.000000111 0.000000037 10 7 0.000000861 -0.000000588 0.000000293 11 6 -0.000000540 0.000000378 -0.000000298 12 6 -0.000000377 0.000000321 -0.000000351 13 6 -0.000000199 0.000000199 -0.000000212 14 6 -0.000000207 0.000000103 -0.000000095 15 6 -0.000000290 0.000000141 0.000000035 16 6 -0.000000354 0.000000162 0.000000103 17 6 -0.000000480 0.000000230 0.000000227 18 6 -0.000000527 0.000000198 0.000000279 19 6 -0.000000473 0.000000199 0.000000236 20 6 -0.000000273 0.000000191 0.000000179 21 6 -0.000000047 0.000000053 -0.000000019 22 6 0.000000085 -0.000000062 -0.000000021 23 6 0.000000318 -0.000000143 -0.000000102 24 6 0.000000323 -0.000000185 0.000000030 25 6 0.000000423 -0.000000254 0.000000057 26 6 0.000000561 -0.000000314 0.000000049 27 6 0.000000669 -0.000000412 0.000000082 28 6 0.000000653 -0.000000440 0.000000172 29 6 0.000000528 -0.000000370 0.000000231 30 6 0.000000406 -0.000000291 0.000000171 31 6 0.000000765 -0.000000493 0.000000302 32 1 -0.000000649 0.000000463 -0.000000318 33 1 -0.000000263 0.000000267 -0.000000413 34 1 -0.000000338 0.000000166 0.000000020 35 1 -0.000000612 0.000000234 0.000000375 36 1 -0.000000077 0.000000026 0.000000050 37 1 0.000000399 -0.000000193 -0.000000111 38 1 0.000000577 -0.000000328 -0.000000031 39 1 0.000000773 -0.000000469 0.000000088 40 1 0.000000502 -0.000000366 0.000000306 41 1 0.000000307 -0.000000226 0.000000195 42 1 -0.000000236 0.000000192 -0.000000189 43 1 -0.000000104 0.000000153 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000012 Search for a local minimum. Step number 123 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 123 DE= -1.23D-11 DEPred=-2.43D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.19219763D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002009 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 -0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 -0.00000 0.12343 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87743 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 -0.00000 0.00000 -0.00000 -0.00000 3.05657 D55 0.05696 -0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 -0.00000 -0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05541 0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D63 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00003 -0.00003 -3.08458 D80 0.05683 -0.00000 0.00000 -0.00003 -0.00003 0.05680 D81 0.06745 -0.00000 0.00000 -0.00003 -0.00003 0.06741 D82 -3.07436 -0.00000 0.00000 -0.00003 -0.00003 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.020586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344254 7.440135 1.384538 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738932 4.989469 6 7 0 5.236110 6.059196 1.637509 7 7 0 4.965880 8.136673 2.516511 8 7 0 4.761267 7.181206 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410747 1.445525 12 6 0 4.924335 5.954586 2.918369 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114297 4.089123 16 6 0 1.182032 7.417213 3.178973 17 6 0 0.432384 8.130321 2.249847 18 6 0 0.407820 9.530771 2.237804 19 6 0 1.238027 10.189702 3.119849 20 6 0 2.024326 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077522 6.425053 12.172549 27 6 0 0.734481 6.900027 13.431542 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762369 9.173463 12.570028 30 6 0 1.104930 8.688515 11.315148 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470905 7.871243 0.493520 33 1 0 4.804877 5.041997 3.483006 34 1 0 1.166308 6.335703 3.134651 35 1 0 -0.299574 10.040761 1.586732 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592165 4.604220 9.982738 38 1 0 1.201773 5.356298 12.037489 39 1 0 0.591654 6.210776 14.256175 40 1 0 0.638920 10.238809 12.729928 41 1 0 1.251272 9.371930 10.487428 42 1 0 4.648192 8.594797 4.955046 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857422 5.754254 5.697452 4.235027 4.857267 7 N 6.547937 5.473943 3.695082 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616467 11.772659 11.665333 11 C 7.298893 5.590442 4.943436 4.638235 5.260905 12 C 5.576999 5.684850 5.049764 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928542 8.468975 7.352169 7.245705 27 C 6.088152 12.107257 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372960 8.116898 8.445528 8.379004 30 C 5.031726 10.113140 6.916576 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349448 5.898800 5.523275 5.657132 6.222071 33 H 5.002722 6.055425 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964394 8.859381 7.198943 7.078543 39 H 6.773701 12.964038 10.508470 9.478857 9.348940 40 H 7.177346 11.726768 8.241362 9.072966 9.020306 41 H 4.984250 9.441405 5.972331 6.624801 6.607619 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544873 3.908195 3.598612 5.629369 12.991933 17 C 5.266906 4.541337 4.596011 6.678350 13.789563 18 C 5.977004 4.774631 5.097618 6.925937 13.765794 19 C 5.936589 4.298353 4.645998 6.192455 12.976787 20 C 5.276625 3.572544 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025896 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332025 10.549316 9.482373 3.731146 4.842262 27 C 12.651912 11.771658 10.750411 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216095 10.946125 10.139618 4.228816 3.520029 30 C 10.846044 9.624317 8.787636 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345248 4.249981 3.708039 5.831785 13.223413 35 H 6.819035 5.675830 6.109613 7.846290 14.431932 36 H 6.330981 4.816759 4.216971 2.561370 9.748713 37 H 9.221613 8.922148 7.689553 3.348689 7.728853 38 H 11.177188 10.608865 9.457317 4.089599 5.640515 39 H 13.447107 12.675277 11.606794 5.838270 3.496379 40 H 12.713972 11.289617 10.589181 4.865102 3.502314 41 H 10.255448 8.880298 8.148332 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828359 2.578790 1.575948 0.000000 16 C 4.418022 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392152 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550541 10.032904 8.143146 7.334172 8.308100 27 C 12.817068 11.356739 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122817 10.992618 8.711862 7.961545 8.634237 30 C 10.779090 9.621233 7.369356 6.586028 7.302410 31 C 14.461245 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569238 5.719339 6.871107 38 H 11.522346 9.867815 8.189760 7.385173 8.449937 39 H 13.682601 12.140165 10.260379 9.483566 10.437551 40 H 12.512348 11.531958 9.160535 8.449952 8.999857 41 H 10.077616 9.080765 6.732660 5.969642 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512953 7.711416 8.311474 7.842804 6.713990 24 C 6.612307 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088813 10.430395 9.805597 8.779355 27 C 10.275356 11.253230 11.503360 10.835429 9.863217 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563077 10.378013 10.344478 9.516558 8.661263 30 C 8.235259 9.107336 9.142949 8.332719 7.410636 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080574 5.342144 5.606371 5.494553 5.187972 33 H 4.342705 5.493370 6.405758 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095112 10.202210 10.681311 10.143343 9.077809 39 H 11.158335 12.159849 12.469860 11.843454 10.861273 40 H 9.973822 10.692075 10.518526 9.628861 8.861473 41 H 7.565661 8.370777 8.294151 7.412837 6.527034 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248803 8.696740 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027207 11.697748 33 H 9.555845 10.908426 11.468522 10.769626 9.398358 34 H 9.038776 10.321380 10.698952 9.861155 8.512345 35 H 11.270726 12.297683 12.211101 11.068546 9.921858 36 H 6.274915 7.346566 7.334562 6.233371 4.932620 37 H 2.894056 4.230909 5.283692 5.316071 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488959 9.597129 8.568688 7.281097 43 H 7.718110 8.967583 9.323446 8.503239 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088310 5.278542 3.877397 0.000000 35 H 13.419805 6.261018 7.391814 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263586 7.076418 10.179763 38 H 4.588183 12.562391 9.287643 8.956619 11.550609 39 H 2.678195 14.696085 11.626627 11.137061 13.265665 40 H 2.681361 13.367241 11.395947 10.372161 11.184400 41 H 4.606064 10.951510 8.968743 7.955452 9.059517 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516259 10.423533 8.900889 43 H 3.316839 6.057362 7.686102 9.792421 9.029853 41 42 43 41 H 0.000000 42 H 6.538367 0.000000 43 H 6.659979 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698643616 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000028 -0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2325 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2542 1390. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.28D-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 0.000000154 -0.000000064 -0.000000123 2 9 -0.000000538 0.000000244 0.000000255 3 9 -0.000000283 0.000000133 0.000000076 4 8 -0.000000194 0.000000097 -0.000000152 5 1 -0.000000074 0.000000105 -0.000000059 6 7 -0.000000501 0.000000371 -0.000000336 7 7 -0.000000435 0.000000355 -0.000000272 8 7 -0.000000357 0.000000245 -0.000000253 9 7 0.000000179 -0.000000134 0.000000057 10 7 0.000000857 -0.000000574 0.000000331 11 6 -0.000000542 0.000000427 -0.000000335 12 6 -0.000000315 0.000000280 -0.000000417 13 6 -0.000000214 0.000000185 -0.000000221 14 6 -0.000000141 0.000000115 -0.000000069 15 6 -0.000000297 0.000000223 0.000000067 16 6 -0.000000387 0.000000184 0.000000071 17 6 -0.000000506 0.000000136 0.000000164 18 6 -0.000000539 0.000000212 0.000000273 19 6 -0.000000398 0.000000215 0.000000298 20 6 -0.000000386 0.000000143 0.000000091 21 6 -0.000000059 0.000000028 -0.000000012 22 6 0.000000086 -0.000000014 -0.000000044 23 6 0.000000308 -0.000000136 -0.000000060 24 6 0.000000297 -0.000000173 -0.000000018 25 6 0.000000433 -0.000000277 0.000000087 26 6 0.000000569 -0.000000332 0.000000022 27 6 0.000000684 -0.000000432 0.000000118 28 6 0.000000654 -0.000000420 0.000000207 29 6 0.000000508 -0.000000346 0.000000209 30 6 0.000000405 -0.000000288 0.000000170 31 6 0.000000762 -0.000000523 0.000000243 32 1 -0.000000652 0.000000469 -0.000000316 33 1 -0.000000263 0.000000297 -0.000000408 34 1 -0.000000338 0.000000188 0.000000037 35 1 -0.000000621 0.000000227 0.000000378 36 1 -0.000000067 0.000000029 0.000000023 37 1 0.000000403 -0.000000180 -0.000000119 38 1 0.000000588 -0.000000304 -0.000000023 39 1 0.000000783 -0.000000455 0.000000077 40 1 0.000000496 -0.000000385 0.000000302 41 1 0.000000295 -0.000000234 0.000000193 42 1 -0.000000220 0.000000187 -0.000000197 43 1 -0.000000132 0.000000176 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 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 124 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 124 DE= 2.86D-11 DEPred=-2.02D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.50015895D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002736 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08458 0.00000 0.00000 0.00004 0.00004 -3.08453 D80 0.05680 0.00000 0.00000 0.00004 0.00004 0.05684 D81 0.06741 0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07440 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.674186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324020 7.730575 2 9 0 -0.344254 7.440159 1.384535 3 9 0 2.915354 10.184019 4.809390 4 8 0 2.686184 5.923226 5.016099 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236108 6.059179 1.637514 7 7 0 4.965884 8.136659 2.516511 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245781 7.410729 1.445527 12 6 0 4.924331 5.954573 2.918374 13 6 0 4.394760 7.545818 4.820637 14 6 0 2.881729 7.326968 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417226 3.178971 17 6 0 0.432388 8.130340 2.249845 18 6 0 0.407832 9.530790 2.237804 19 6 0 1.238043 10.189715 3.119849 20 6 0 2.024337 9.510130 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183980 7.111990 7.598934 23 6 0 1.745902 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077570 6.425055 12.172559 27 6 0 0.734530 6.900028 13.431552 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762321 9.173458 12.570017 30 6 0 1.104882 8.688511 11.315137 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470910 7.871223 0.493521 33 1 0 4.804869 5.041985 3.483013 34 1 0 1.166300 6.335716 3.134648 35 1 0 -0.299558 10.040785 1.586732 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592152 4.604222 9.982735 38 1 0 1.201863 5.356305 12.037508 39 1 0 0.591741 6.210780 14.256194 40 1 0 0.638835 10.238800 12.729910 41 1 0 1.251188 9.371924 10.487409 42 1 0 4.648195 8.594788 4.955046 43 1 0 4.966107 6.936348 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754262 5.697456 4.235025 4.857266 7 N 6.547933 5.473942 3.695085 4.042804 4.722345 8 N 5.319717 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616471 11.772659 11.665332 11 C 7.298888 5.590445 4.943440 4.638231 5.260904 12 C 5.576994 5.684858 5.049767 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012791 9.845777 7.107445 6.396317 6.323454 26 C 4.706611 10.928563 8.468973 7.352169 7.245712 27 C 6.088151 12.107277 9.480626 8.693845 8.580134 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372944 8.116903 8.445528 8.378996 30 C 5.031726 10.113122 6.916581 7.058696 7.007971 31 C 8.225624 13.629194 10.574158 10.612583 10.509747 32 H 8.349444 5.898801 5.523280 5.657129 6.222068 33 H 5.002716 6.055436 5.636493 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964432 8.859376 7.198943 7.078557 39 H 6.773700 12.964069 10.508468 9.478857 9.348950 40 H 7.177345 11.726739 8.241370 9.072966 9.020294 41 H 4.984250 9.441370 5.972340 6.624800 6.607604 42 H 4.950599 6.245500 2.355761 3.315187 4.079386 43 H 3.904144 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124309 16 C 4.544878 3.908194 3.598614 5.629369 12.991934 17 C 5.266914 4.541336 4.596014 6.678351 13.789565 18 C 5.977013 4.774632 5.097621 6.925938 13.765796 19 C 5.936596 4.298355 4.646001 6.192456 12.976790 20 C 5.276631 3.572547 3.634059 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073190 7.028853 1.348192 6.880465 25 C 10.334494 9.380525 8.392555 2.446184 5.404388 26 C 11.332012 10.549305 9.482360 3.731145 4.842262 27 C 12.651900 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946135 10.139627 4.228818 3.520029 30 C 10.846050 9.624328 8.787645 2.840786 4.844834 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044956 34 H 4.345252 4.249979 3.708041 5.831785 13.223412 35 H 6.819044 5.675832 6.109616 7.846291 14.431935 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922145 7.689549 3.348689 7.728850 38 H 11.177166 10.608846 9.457294 4.089596 5.640516 39 H 13.447090 12.675264 11.606778 5.838269 3.496379 40 H 12.713985 11.289636 10.589197 4.865104 3.502314 41 H 10.255463 8.880319 8.148351 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418024 4.026422 3.610156 2.582516 1.401459 17 C 4.932902 5.035717 4.759310 3.858676 2.409051 18 C 5.341171 5.800971 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656112 4.771183 5.907398 24 C 9.076756 7.634822 5.698005 4.821300 5.816437 25 C 10.440076 9.061152 7.016734 6.190188 7.090645 26 C 11.550531 10.032890 8.143133 7.334170 8.308106 27 C 12.817059 11.356727 9.378816 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122826 10.992624 8.711872 7.961547 8.634234 30 C 10.779099 9.621239 7.369367 6.586030 7.302406 31 C 14.461246 13.210604 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139048 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522326 9.867791 8.189736 7.385169 8.449947 39 H 13.682586 12.140147 10.260362 9.483563 10.437560 40 H 12.512364 11.531970 9.160553 8.449956 8.999850 41 H 10.077633 9.080780 6.732682 5.969646 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350605 25 C 7.919043 8.924041 9.173561 8.481150 7.461418 26 C 9.048754 10.088831 10.430413 9.805609 8.779362 27 C 10.275368 11.253245 11.503376 10.835441 9.863223 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563068 10.378001 10.344467 9.516552 8.661261 30 C 8.235249 9.107322 9.142937 8.332711 7.410634 31 C 11.874681 12.704810 12.722645 11.944649 11.101136 32 H 5.080574 5.342146 5.606375 5.494558 5.187976 33 H 4.342714 5.493380 6.405767 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095134 10.202240 10.681339 10.143362 9.077818 39 H 11.158353 12.159874 12.469884 11.843471 10.861282 40 H 9.973805 10.692053 10.518505 9.628849 8.861468 41 H 7.565639 8.370748 8.294123 7.412819 6.527026 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248796 8.696734 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936094 7.128258 43 H 2.765433 3.474371 5.223347 5.385118 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811921 14.033681 13.027217 11.697757 33 H 9.555829 10.908411 11.468516 10.769629 9.398363 34 H 9.038788 10.321391 10.698952 9.861145 8.512333 35 H 11.270747 12.297702 12.211105 11.068533 9.921843 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339640 9.488949 9.597131 8.568703 7.281113 43 H 7.718089 8.967565 9.323442 8.503250 7.176486 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088310 5.278541 3.877407 0.000000 35 H 13.419808 6.261023 7.391823 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263578 7.076420 10.179767 38 H 4.588183 12.562372 9.287617 8.956641 11.550642 39 H 2.678195 14.696072 11.626606 11.137079 13.265694 40 H 2.681361 13.367258 11.395957 10.372143 11.184374 41 H 4.606064 10.951527 8.968756 7.955430 9.059484 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699450 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109267 8.516234 10.423516 8.900914 43 H 3.316838 6.057357 7.686065 9.792393 9.029875 41 42 43 41 H 0.000000 42 H 6.538397 0.000000 43 H 6.660008 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697242376 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000038 0.000022 -0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1723 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 3 cycles NFock= 3 Conv=0.86D-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 0.000000163 0.000000021 -0.000000187 2 9 -0.000000558 0.000000219 0.000000228 3 9 -0.000000258 0.000000190 0.000000107 4 8 -0.000000129 0.000000178 -0.000000124 5 1 -0.000000165 0.000000074 -0.000000072 6 7 -0.000000442 0.000000355 -0.000000516 7 7 -0.000000494 0.000000212 -0.000000168 8 7 -0.000000294 0.000000333 -0.000000355 9 7 0.000000236 -0.000000138 -0.000000185 10 7 0.000000863 -0.000000595 0.000000279 11 6 -0.000000543 0.000000462 -0.000000285 12 6 -0.000000412 0.000000423 -0.000000218 13 6 -0.000000179 0.000000179 -0.000000240 14 6 -0.000000239 0.000000206 0.000000036 15 6 -0.000000322 -0.000000040 -0.000000006 16 6 -0.000000311 0.000000246 0.000000136 17 6 -0.000000427 0.000000282 0.000000290 18 6 -0.000000579 0.000000028 0.000000233 19 6 -0.000000561 0.000000474 0.000000129 20 6 -0.000000282 -0.000000035 0.000000207 21 6 -0.000000076 0.000000001 0.000000030 22 6 0.000000107 0.000000057 -0.000000069 23 6 0.000000333 -0.000000283 -0.000000149 24 6 0.000000316 -0.000000031 0.000000045 25 6 0.000000411 -0.000000212 0.000000088 26 6 0.000000528 -0.000000353 0.000000184 27 6 0.000000631 -0.000000215 0.000000140 28 6 0.000000641 -0.000000423 0.000000220 29 6 0.000000506 -0.000000483 0.000000387 30 6 0.000000392 -0.000000183 0.000000208 31 6 0.000000830 -0.000000579 0.000000076 32 1 -0.000000644 0.000000455 -0.000000336 33 1 -0.000000262 0.000000243 -0.000000418 34 1 -0.000000339 0.000000199 0.000000018 35 1 -0.000000595 0.000000240 0.000000389 36 1 -0.000000073 -0.000000073 0.000000045 37 1 0.000000384 -0.000000273 -0.000000045 38 1 0.000000568 -0.000000375 -0.000000060 39 1 0.000000767 -0.000000465 0.000000036 40 1 0.000000530 -0.000000404 0.000000281 41 1 0.000000330 -0.000000238 0.000000185 42 1 -0.000000236 0.000000146 -0.000000192 43 1 -0.000000115 0.000000175 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000334 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 0.000000055 Search for a local minimum. Step number 125 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 125 DE= -3.18D-11 DEPred=-3.67D-12 R= 8.66D+00 Trust test= 8.66D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.28953624D-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: 0.26367 0.73633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 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 3.38794 -0.00000 -0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 -0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 -0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R28 2.60579 0.00000 -0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 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1.78426 0.00000 -0.00000 0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 -0.00000 0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.06634 D59 -3.13592 -0.00000 -0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 -0.00000 0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 -0.00000 0.00000 -0.00000 0.00000 -3.13492 D63 -3.11849 0.00000 -0.00000 0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 -0.00000 0.00000 -0.00000 0.08813 D65 0.08494 0.00000 -0.00000 0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 -0.00000 0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 -0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 -0.00000 0.00000 3.03478 D69 3.05815 0.00000 -0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 -0.00000 0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 -0.00000 0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 -0.00000 0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 -0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 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-0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.323647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730577 2 9 0 -0.344254 7.440142 1.384538 3 9 0 2.915343 10.184018 4.809389 4 8 0 2.686192 5.923224 5.016101 5 1 0 1.735416 5.738934 4.989468 6 7 0 5.236109 6.059191 1.637510 7 7 0 4.965881 8.136669 2.516510 8 7 0 4.761267 7.181203 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067845 9.174045 15.990752 11 6 0 5.245779 7.410742 1.445525 12 6 0 4.924334 5.954583 2.918370 13 6 0 4.394761 7.545824 4.820636 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114299 4.089123 16 6 0 1.182032 7.417217 3.178973 17 6 0 0.432385 8.130326 2.249847 18 6 0 0.407823 9.530776 2.237804 19 6 0 1.238031 10.189706 3.119849 20 6 0 2.024329 9.510125 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077534 6.425053 12.172552 27 6 0 0.734494 6.900027 13.431544 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762357 9.173461 12.570025 30 6 0 1.104917 8.688514 11.315145 31 6 0 0.219765 8.774274 14.936543 32 1 0 5.470906 7.871237 0.493520 33 1 0 4.804875 5.041994 3.483008 34 1 0 1.166306 6.335707 3.134650 35 1 0 -0.299570 10.040768 1.586733 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982737 38 1 0 1.201797 5.356300 12.037494 39 1 0 0.591677 6.210777 14.256180 40 1 0 0.638897 10.238806 12.729923 41 1 0 1.251250 9.371929 10.487423 42 1 0 4.648193 8.594795 4.955046 43 1 0 4.966111 6.936355 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754257 5.697453 4.235026 4.857266 7 N 6.547936 5.473942 3.695083 4.042806 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777765 4.227816 4.255529 10 N 9.385756 14.711367 11.616468 11.772659 11.665333 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576997 5.684853 5.049765 3.067693 3.808562 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888334 4.853065 20 C 5.604086 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110571 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928547 8.468974 7.352169 7.245706 27 C 6.088152 12.107262 9.480626 8.693845 8.580130 28 C 6.798244 12.317178 9.330745 9.185171 9.089407 29 C 6.343471 11.372955 8.116899 8.445528 8.379002 30 C 5.031726 10.113134 6.916577 7.058697 7.007977 31 C 8.225624 13.629192 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523277 5.657131 6.222069 33 H 5.002720 6.055429 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453580 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386185 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964404 8.859380 7.198943 7.078547 39 H 6.773700 12.964046 10.508470 9.478857 9.348943 40 H 7.177346 11.726760 8.241364 9.072966 9.020303 41 H 4.984250 9.441396 5.972333 6.624800 6.607615 42 H 4.950600 6.245500 2.355762 3.315187 4.079386 43 H 3.904147 6.752721 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544875 3.908194 3.598613 5.629369 12.991933 17 C 5.266909 4.541336 4.596012 6.678350 13.789563 18 C 5.977007 4.774632 5.097619 6.925937 13.765794 19 C 5.936591 4.298354 4.646000 6.192455 12.976787 20 C 5.276627 3.572545 3.634058 5.083584 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844116 2.312913 7.792435 24 C 8.911350 8.073191 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332021 10.549313 9.482370 3.731145 4.842262 27 C 12.651908 11.771656 10.750409 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216097 10.946128 10.139621 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844833 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345249 4.249980 3.708040 5.831785 13.223412 35 H 6.819038 5.675831 6.109614 7.846290 14.431932 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689552 3.348689 7.728852 38 H 11.177182 10.608860 9.457310 4.089598 5.640515 39 H 13.447102 12.675274 11.606790 5.838269 3.496379 40 H 12.713976 11.289623 10.589185 4.865103 3.502314 41 H 10.255452 8.880304 8.148337 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860369 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655374 23 C 8.876998 7.209602 5.656115 4.771183 5.907397 24 C 9.076757 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550539 10.032900 8.143143 7.334171 8.308101 27 C 12.817066 11.356736 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638317 8.875975 9.655148 29 C 12.122820 10.992619 8.711865 7.961546 8.634236 30 C 10.779092 9.621234 7.369359 6.586028 7.302408 31 C 14.461245 13.210606 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211947 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522340 9.867808 8.189754 7.385172 8.449939 39 H 13.682597 12.140160 10.260374 9.483565 10.437553 40 H 12.512352 11.531961 9.160540 8.449953 8.999855 41 H 10.077620 9.080769 6.732666 5.969643 6.562230 42 H 3.751776 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612307 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461416 26 C 9.048744 10.088818 10.430399 9.805600 8.779357 27 C 10.275359 11.253233 11.503363 10.835432 9.863218 28 C 10.512873 11.390698 11.470434 10.711317 9.816813 29 C 9.563074 10.378010 10.344474 9.516556 8.661262 30 C 8.235256 9.107332 9.142945 8.332716 7.410635 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342708 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373762 8.577651 9.255139 8.855635 7.743024 38 H 9.095118 10.202218 10.681318 10.143348 9.077811 39 H 11.158339 12.159855 12.469865 11.843458 10.861275 40 H 9.973817 10.692069 10.518520 9.628857 8.861471 41 H 7.565655 8.370769 8.294143 7.412832 6.527032 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251151 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696738 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943609 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071017 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223351 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811927 14.033680 13.027210 11.697750 33 H 9.555840 10.908421 11.468520 10.769626 9.398359 34 H 9.038779 10.321383 10.698951 9.861152 8.512341 35 H 11.270731 12.297687 12.211101 11.068542 9.921853 36 H 6.274915 7.346566 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339650 9.488957 9.597130 8.568692 7.281102 43 H 7.718105 8.967579 9.323445 8.503242 7.176477 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088309 5.278542 3.877400 0.000000 35 H 13.419805 6.261020 7.391817 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263584 7.076418 10.179763 38 H 4.588183 12.562386 9.287636 8.956624 11.550617 39 H 2.678195 14.696082 11.626621 11.137065 13.265672 40 H 2.681361 13.367246 11.395950 10.372156 11.184393 41 H 4.606064 10.951515 8.968746 7.955446 9.059507 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516253 10.423529 8.900896 43 H 3.316838 6.057361 7.686093 9.792413 9.029859 41 42 43 41 H 0.000000 42 H 6.538376 0.000000 43 H 6.659987 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698468054 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000028 -0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2057 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2469 2246. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 0.000000149 -0.000000053 -0.000000122 2 9 -0.000000577 0.000000212 0.000000209 3 9 -0.000000383 0.000000068 -0.000000009 4 8 -0.000000129 0.000000100 -0.000000151 5 1 -0.000000137 0.000000100 -0.000000059 6 7 -0.000000493 0.000000403 -0.000000333 7 7 -0.000000447 0.000000401 -0.000000302 8 7 -0.000000334 0.000000233 -0.000000254 9 7 0.000000170 -0.000000119 0.000000077 10 7 0.000000853 -0.000000571 0.000000336 11 6 -0.000000542 0.000000381 -0.000000317 12 6 -0.000000331 0.000000266 -0.000000443 13 6 -0.000000221 0.000000206 -0.000000193 14 6 -0.000000184 0.000000115 -0.000000086 15 6 -0.000000296 0.000000291 0.000000035 16 6 -0.000000337 0.000000144 0.000000136 17 6 -0.000000517 0.000000146 0.000000172 18 6 -0.000000517 0.000000291 0.000000286 19 6 -0.000000377 0.000000136 0.000000335 20 6 -0.000000292 0.000000207 0.000000155 21 6 -0.000000046 0.000000051 -0.000000034 22 6 0.000000086 -0.000000049 -0.000000039 23 6 0.000000307 -0.000000123 -0.000000066 24 6 0.000000309 -0.000000201 0.000000029 25 6 0.000000430 -0.000000267 0.000000062 26 6 0.000000571 -0.000000325 0.000000016 27 6 0.000000680 -0.000000426 0.000000099 28 6 0.000000647 -0.000000412 0.000000209 29 6 0.000000517 -0.000000359 0.000000214 30 6 0.000000406 -0.000000301 0.000000169 31 6 0.000000772 -0.000000523 0.000000240 32 1 -0.000000653 0.000000464 -0.000000305 33 1 -0.000000264 0.000000291 -0.000000408 34 1 -0.000000344 0.000000164 0.000000021 35 1 -0.000000631 0.000000233 0.000000361 36 1 -0.000000071 0.000000029 0.000000037 37 1 0.000000402 -0.000000176 -0.000000123 38 1 0.000000590 -0.000000311 -0.000000025 39 1 0.000000786 -0.000000465 0.000000086 40 1 0.000000491 -0.000000375 0.000000301 41 1 0.000000294 -0.000000230 0.000000192 42 1 -0.000000227 0.000000191 -0.000000194 43 1 -0.000000113 0.000000159 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000022 Search for a local minimum. Step number 126 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 126 DE= 3.64D-12 DEPred=-1.32D-11 R=-2.75D-01 Trust test=-2.75D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.90311021D-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: 0.72224 0.27776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 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 3.38794 0.00000 0.00000 -0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 -0.00000 0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 0.00000 2.55847 R12 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 -0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 0.00000 -0.00000 2.58317 R31 2.61984 0.00000 0.00000 -0.00000 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1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 0.00000 -0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 -0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 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-0.00424 D95 -0.00090 -0.00000 -0.00000 0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D98 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 -0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.512529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176978 5.324019 7.730577 2 9 0 -0.344253 7.440146 1.384536 3 9 0 2.915345 10.184018 4.809389 4 8 0 2.686189 5.923225 5.016101 5 1 0 1.735413 5.738935 4.989467 6 7 0 5.236109 6.059188 1.637511 7 7 0 4.965882 8.136667 2.516511 8 7 0 4.761266 7.181201 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245780 7.410739 1.445526 12 6 0 4.924333 5.954580 2.918371 13 6 0 4.394760 7.545822 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114300 4.089123 16 6 0 1.182032 7.417219 3.178972 17 6 0 0.432386 8.130330 2.249846 18 6 0 0.407826 9.530780 2.237803 19 6 0 1.238035 10.189708 3.119849 20 6 0 2.024331 9.510126 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745906 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077545 6.425054 12.172554 27 6 0 0.734504 6.900027 13.431547 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762347 9.173460 12.570023 30 6 0 1.104908 8.688513 11.315143 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470908 7.871234 0.493521 33 1 0 4.804872 5.041992 3.483009 34 1 0 1.166304 6.335709 3.134649 35 1 0 -0.299566 10.040772 1.586731 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592159 4.604221 9.982737 38 1 0 1.201816 5.356301 12.037498 39 1 0 0.591695 6.210778 14.256184 40 1 0 0.638880 10.238805 12.729920 41 1 0 1.251232 9.371928 10.487419 42 1 0 4.648193 8.594793 4.955047 43 1 0 4.966109 6.936353 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968837 0.000000 6 N 6.857419 5.754257 5.697453 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042806 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777765 4.227816 4.255529 10 N 9.385756 14.711369 11.616469 11.772659 11.665333 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684853 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888334 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110571 4.933668 4.883935 25 C 4.012792 9.845777 7.107444 6.396316 6.323454 26 C 4.706612 10.928553 8.468974 7.352169 7.245708 27 C 6.088152 12.107267 9.480626 8.693845 8.580132 28 C 6.798244 12.317180 9.330746 9.185171 9.089407 29 C 6.343470 11.372954 8.116900 8.445528 8.379001 30 C 5.031726 10.113132 6.916578 7.058697 7.007975 31 C 8.225624 13.629194 10.574156 10.612582 10.509748 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002719 6.055429 5.636491 2.759667 3.489516 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131692 2.227741 3.386185 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416056 10.964413 8.859379 7.198943 7.078550 39 H 6.773700 12.964054 10.508469 9.478857 9.348945 40 H 7.177346 11.726755 8.241365 9.072966 9.020301 41 H 4.984250 9.441390 5.972335 6.624800 6.607612 42 H 4.950599 6.245500 2.355762 3.315187 4.079386 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266909 4.541336 4.596012 6.678351 13.789564 18 C 5.977007 4.774631 5.097619 6.925938 13.765796 19 C 5.936591 4.298353 4.645999 6.192456 12.976789 20 C 5.276627 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844114 2.312913 7.792434 24 C 8.911350 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404388 26 C 11.332018 10.549310 9.482367 3.731145 4.842262 27 C 12.651906 11.771654 10.750406 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216098 10.946129 10.139622 4.228817 3.520029 30 C 10.846047 9.624322 8.787640 2.840785 4.844833 31 C 14.470648 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345249 4.249981 3.708040 5.831785 13.223413 35 H 6.819038 5.675830 6.109614 7.846291 14.431935 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177177 10.608856 9.457305 4.089598 5.640515 39 H 13.447099 12.675270 11.606786 5.838269 3.496379 40 H 12.713978 11.289626 10.589188 4.865103 3.502314 41 H 10.255455 8.880308 8.148341 2.475501 5.662667 42 H 4.216749 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578790 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932900 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800966 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876997 7.209600 5.656113 4.771183 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090644 26 C 11.550536 10.032897 8.143140 7.334171 8.308103 27 C 12.817064 11.356733 9.378821 8.593872 9.504047 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122821 10.992620 8.711866 7.961546 8.634236 30 C 10.779094 9.621235 7.369361 6.586029 7.302408 31 C 14.461244 13.210605 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211947 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764565 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871108 38 H 11.522336 9.867803 8.189748 7.385171 8.449941 39 H 13.682594 12.140156 10.260370 9.483564 10.437555 40 H 12.512355 11.531963 9.160543 8.449954 8.999854 41 H 10.077624 9.080772 6.732670 5.969643 6.562228 42 H 3.751776 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705744 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048748 10.088822 10.430404 9.805603 8.779359 27 C 10.275362 11.253238 11.503368 10.835435 9.863220 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563073 10.378008 10.344474 9.516556 8.661262 30 C 8.235255 9.107330 9.142944 8.332716 7.410635 31 C 11.874681 12.704809 12.722644 11.944648 11.101134 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342708 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095123 10.202225 10.681325 10.143353 9.077813 39 H 11.158344 12.159861 12.469872 11.843463 10.861277 40 H 9.973814 10.692066 10.518517 9.628856 8.861471 41 H 7.565651 8.370764 8.294139 7.412829 6.527031 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300453 6.650924 7.248799 8.696737 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561564 13.811925 14.033680 13.027211 11.697752 33 H 9.555837 10.908418 11.468519 10.769627 9.398360 34 H 9.038782 10.321386 10.698952 9.861151 8.512340 35 H 11.270737 12.297693 12.211104 11.068541 9.921852 36 H 6.274914 7.346565 7.334562 6.233373 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339647 9.488954 9.597129 8.568694 7.281104 43 H 7.718100 8.967574 9.323443 8.503244 7.176479 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419807 6.261020 7.391817 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179766 38 H 4.588183 12.562382 9.287631 8.956630 11.550626 39 H 2.678195 14.696079 11.626617 11.137070 13.265680 40 H 2.681361 13.367249 11.395952 10.372153 11.184389 41 H 4.606064 10.951518 8.968749 7.955442 9.059502 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516247 10.423524 8.900900 43 H 3.316838 6.057359 7.686084 9.792407 9.029863 41 42 43 41 H 0.000000 42 H 6.538381 0.000000 43 H 6.659992 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698437434 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000008 0.000004 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2441 2286. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2336 1657. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.10D-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 0.000000155 -0.000000068 -0.000000133 2 9 -0.000000520 0.000000263 0.000000279 3 9 -0.000000251 0.000000176 0.000000099 4 8 -0.000000116 0.000000124 -0.000000147 5 1 -0.000000156 0.000000091 -0.000000059 6 7 -0.000000477 0.000000404 -0.000000415 7 7 -0.000000459 0.000000312 -0.000000244 8 7 -0.000000338 0.000000295 -0.000000270 9 7 0.000000172 -0.000000078 0.000000070 10 7 0.000000861 -0.000000582 0.000000309 11 6 -0.000000539 0.000000399 -0.000000323 12 6 -0.000000346 0.000000325 -0.000000366 13 6 -0.000000209 0.000000175 -0.000000254 14 6 -0.000000144 0.000000127 -0.000000134 15 6 -0.000000316 0.000000101 0.000000038 16 6 -0.000000396 0.000000192 0.000000054 17 6 -0.000000460 0.000000275 0.000000211 18 6 -0.000000497 0.000000222 0.000000333 19 6 -0.000000534 0.000000050 0.000000154 20 6 -0.000000393 0.000000209 0.000000096 21 6 -0.000000036 0.000000036 -0.000000066 22 6 0.000000068 -0.000000071 0.000000011 23 6 0.000000306 -0.000000149 -0.000000060 24 6 0.000000302 -0.000000209 0.000000019 25 6 0.000000431 -0.000000273 0.000000068 26 6 0.000000563 -0.000000336 0.000000035 27 6 0.000000677 -0.000000443 0.000000094 28 6 0.000000652 -0.000000435 0.000000201 29 6 0.000000522 -0.000000341 0.000000210 30 6 0.000000414 -0.000000285 0.000000153 31 6 0.000000752 -0.000000491 0.000000315 32 1 -0.000000651 0.000000462 -0.000000313 33 1 -0.000000266 0.000000261 -0.000000399 34 1 -0.000000337 0.000000188 0.000000032 35 1 -0.000000581 0.000000202 0.000000412 36 1 -0.000000076 0.000000072 0.000000045 37 1 0.000000402 -0.000000188 -0.000000115 38 1 0.000000580 -0.000000317 -0.000000030 39 1 0.000000775 -0.000000467 0.000000087 40 1 0.000000499 -0.000000360 0.000000306 41 1 0.000000305 -0.000000223 0.000000185 42 1 -0.000000222 0.000000199 -0.000000186 43 1 -0.000000115 0.000000157 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000019 Search for a local minimum. Step number 127 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 127 DE= 1.50D-11 DEPred=-1.51D-12 R=-9.92D+00 Trust test=-9.92D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.03878712D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000726 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 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0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 -0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11365 D35 -0.95204 0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 -0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18762 0.00000 0.00000 0.00000 0.00000 -2.18762 D44 1.01031 0.00000 0.00000 0.00000 0.00000 1.01031 D45 0.12343 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-0.00001 -0.00001 0.06742 D82 -3.07438 -0.00000 0.00000 -0.00001 -0.00001 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.653754D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176981 5.324019 7.730578 2 9 0 -0.344254 7.440140 1.384538 3 9 0 2.915343 10.184018 4.809389 4 8 0 2.686192 5.923224 5.016102 5 1 0 1.735417 5.738933 4.989468 6 7 0 5.236109 6.059192 1.637509 7 7 0 4.965881 8.136670 2.516510 8 7 0 4.761267 7.181204 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067845 9.174046 15.990751 11 6 0 5.245778 7.410743 1.445525 12 6 0 4.924335 5.954583 2.918370 13 6 0 4.394761 7.545824 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178973 17 6 0 0.432385 8.130325 2.249847 18 6 0 0.407822 9.530775 2.237805 19 6 0 1.238030 10.189705 3.119849 20 6 0 2.024329 9.510124 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372284 24 6 0 1.628205 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077532 6.425053 12.172551 27 6 0 0.734491 6.900027 13.431544 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762359 9.173462 12.570025 30 6 0 1.104920 8.688514 11.315145 31 6 0 0.219765 8.774275 14.936543 32 1 0 5.470905 7.871239 0.493520 33 1 0 4.804876 5.041995 3.483008 34 1 0 1.166306 6.335706 3.134651 35 1 0 -0.299571 10.040767 1.586733 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592163 4.604220 9.982737 38 1 0 1.201792 5.356300 12.037493 39 1 0 0.591672 6.210777 14.256179 40 1 0 0.638902 10.238807 12.729924 41 1 0 1.251254 9.371929 10.487424 42 1 0 4.648193 8.594795 4.955046 43 1 0 4.966112 6.936355 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754257 5.697453 4.235026 4.857267 7 N 6.547936 5.473942 3.695082 4.042806 4.722347 8 N 5.319721 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777766 4.227816 4.255529 10 N 9.385756 14.711366 11.616468 11.772659 11.665333 11 C 7.298892 5.590442 4.943437 4.638234 5.260905 12 C 5.576998 5.684852 5.049765 3.067694 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869521 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107445 6.396317 6.323454 26 C 4.706612 10.928545 8.468975 7.352169 7.245706 27 C 6.088152 12.107261 9.480626 8.693845 8.580130 28 C 6.798245 12.317177 9.330745 9.185171 9.089407 29 C 6.343471 11.372956 8.116899 8.445528 8.379002 30 C 5.031726 10.113135 6.916577 7.058697 7.007977 31 C 8.225624 13.629192 10.574156 10.612583 10.509748 32 H 8.349447 5.898799 5.523276 5.657131 6.222070 33 H 5.002721 6.055429 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453580 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227742 3.386186 3.645649 37 H 2.435641 9.258573 7.723243 5.253965 5.122580 38 H 4.416057 10.964402 8.859380 7.198944 7.078546 39 H 6.773701 12.964044 10.508470 9.478857 9.348942 40 H 7.177346 11.726761 8.241363 9.072966 9.020303 41 H 4.984250 9.441397 5.972333 6.624800 6.607616 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983342 6.055156 0.000000 10 N 15.615691 14.421155 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558866 3.367585 2.991168 4.689111 12.124308 16 C 4.544874 3.908194 3.598613 5.629368 12.991933 17 C 5.266908 4.541336 4.596012 6.678350 13.789562 18 C 5.977007 4.774631 5.097619 6.925937 13.765793 19 C 5.936591 4.298353 4.645999 6.192455 12.976787 20 C 5.276627 3.572545 3.634058 5.083584 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332022 10.549314 9.482371 3.731145 4.842262 27 C 12.651909 11.771657 10.750409 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345249 4.249980 3.708040 5.831785 13.223412 35 H 6.819038 5.675830 6.109614 7.846290 14.431932 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221612 8.922148 7.689552 3.348689 7.728853 38 H 11.177184 10.608861 9.457312 4.089598 5.640515 39 H 13.447104 12.675275 11.606791 5.838269 3.496379 40 H 12.713975 11.289621 10.589185 4.865102 3.502314 41 H 10.255451 8.880303 8.148336 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341167 5.800966 5.148469 4.392152 2.816230 19 C 5.156359 5.618335 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655374 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076758 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550540 10.032902 8.143144 7.334172 8.308101 27 C 12.817066 11.356737 9.378825 8.593873 9.504045 28 C 13.086505 11.800916 9.638318 8.875975 9.655148 29 C 12.122819 10.992619 8.711864 7.961546 8.634236 30 C 10.779092 9.621234 7.369358 6.586028 7.302409 31 C 14.461245 13.210607 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211947 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139044 6.764565 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926673 6.569237 5.719339 6.871108 38 H 11.522342 9.867810 8.189755 7.385172 8.449939 39 H 13.682598 12.140162 10.260376 9.483565 10.437553 40 H 12.512351 11.531960 9.160539 8.449953 8.999855 41 H 10.077619 9.080768 6.732665 5.969642 6.562230 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612307 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461416 26 C 9.048744 10.088817 10.430398 9.805599 8.779357 27 C 10.275358 11.253232 11.503362 10.835431 9.863218 28 C 10.512873 11.390698 11.470433 10.711317 9.816812 29 C 9.563074 10.378010 10.344474 9.516556 8.661262 30 C 8.235256 9.107332 9.142946 8.332716 7.410635 31 C 11.874680 12.704807 12.722642 11.944645 11.101133 32 H 5.080574 5.342144 5.606372 5.494554 5.187973 33 H 4.342708 5.493373 6.405761 6.273212 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705107 37 H 7.373762 8.577651 9.255138 8.855635 7.743024 38 H 9.095117 10.202216 10.681317 10.143347 9.077811 39 H 11.158338 12.159854 12.469864 11.843457 10.861274 40 H 9.973818 10.692070 10.518521 9.628858 8.861471 41 H 7.565656 8.370770 8.294144 7.412832 6.527032 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650927 7.248802 8.696739 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133698 5.936095 7.128259 43 H 2.765434 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811927 14.033680 13.027209 11.697750 33 H 9.555842 10.908423 11.468521 10.769627 9.398359 34 H 9.038778 10.321382 10.698951 9.861152 8.512342 35 H 11.270729 12.297686 12.211101 11.068542 9.921854 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339651 9.488957 9.597130 8.568691 7.281101 43 H 7.718106 8.967580 9.323445 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088309 5.278542 3.877400 0.000000 35 H 13.419804 6.261019 7.391817 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526667 5.863208 37 H 6.619140 10.759336 7.263585 7.076418 10.179763 38 H 4.588183 12.562387 9.287638 8.956623 11.550615 39 H 2.678195 14.696083 11.626623 11.137065 13.265670 40 H 2.681361 13.367245 11.395950 10.372156 11.184394 41 H 4.606064 10.951513 8.968746 7.955447 9.059509 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699453 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516255 10.423530 8.900895 43 H 3.316838 6.057361 7.686095 9.792415 9.029858 41 42 43 41 H 0.000000 42 H 6.538374 0.000000 43 H 6.659985 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698314539 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000010 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2165 1868. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2904 2757. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.10D-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 0.000000151 -0.000000042 -0.000000124 2 9 -0.000000557 0.000000222 0.000000228 3 9 -0.000000297 0.000000127 0.000000069 4 8 -0.000000162 0.000000115 -0.000000151 5 1 -0.000000108 0.000000102 -0.000000060 6 7 -0.000000485 0.000000389 -0.000000373 7 7 -0.000000449 0.000000356 -0.000000256 8 7 -0.000000334 0.000000263 -0.000000292 9 7 0.000000181 -0.000000124 0.000000045 10 7 0.000000859 -0.000000578 0.000000319 11 6 -0.000000544 0.000000404 -0.000000318 12 6 -0.000000343 0.000000286 -0.000000375 13 6 -0.000000207 0.000000193 -0.000000215 14 6 -0.000000174 0.000000103 -0.000000088 15 6 -0.000000283 0.000000197 0.000000063 16 6 -0.000000367 0.000000162 0.000000091 17 6 -0.000000503 0.000000167 0.000000192 18 6 -0.000000534 0.000000234 0.000000266 19 6 -0.000000410 0.000000195 0.000000296 20 6 -0.000000356 0.000000166 0.000000110 21 6 -0.000000059 0.000000039 0.000000002 22 6 0.000000088 -0.000000031 -0.000000046 23 6 0.000000311 -0.000000138 -0.000000070 24 6 0.000000310 -0.000000182 -0.000000004 25 6 0.000000426 -0.000000265 0.000000078 26 6 0.000000567 -0.000000326 0.000000030 27 6 0.000000677 -0.000000420 0.000000108 28 6 0.000000655 -0.000000427 0.000000191 29 6 0.000000517 -0.000000357 0.000000219 30 6 0.000000404 -0.000000288 0.000000172 31 6 0.000000764 -0.000000516 0.000000257 32 1 -0.000000651 0.000000466 -0.000000313 33 1 -0.000000263 0.000000286 -0.000000411 34 1 -0.000000339 0.000000181 0.000000034 35 1 -0.000000624 0.000000229 0.000000372 36 1 -0.000000070 0.000000025 0.000000033 37 1 0.000000401 -0.000000182 -0.000000118 38 1 0.000000585 -0.000000311 -0.000000026 39 1 0.000000781 -0.000000460 0.000000080 40 1 0.000000497 -0.000000381 0.000000302 41 1 0.000000297 -0.000000233 0.000000197 42 1 -0.000000228 0.000000185 -0.000000195 43 1 -0.000000124 0.000000169 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000010 Search for a local minimum. Step number 128 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 128 Trust test= 0.00D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.06626471D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001404 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08457 0.00000 0.00000 0.00002 0.00002 -3.08454 D80 0.05681 0.00000 0.00000 0.00002 0.00002 0.05683 D81 0.06742 0.00000 0.00000 0.00002 0.00002 0.06744 D82 -3.07439 0.00000 0.00000 0.00002 0.00002 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.683887D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176976 5.324020 7.730576 2 9 0 -0.344253 7.440152 1.384535 3 9 0 2.915349 10.184018 4.809390 4 8 0 2.686186 5.923225 5.016100 5 1 0 1.735411 5.738936 4.989467 6 7 0 5.236108 6.059184 1.637512 7 7 0 4.965883 8.136663 2.516511 8 7 0 4.761266 7.181198 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990752 11 6 0 5.245780 7.410734 1.445526 12 6 0 4.924332 5.954577 2.918372 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988128 8.114302 4.089123 16 6 0 1.182031 7.417222 3.178971 17 6 0 0.432387 8.130334 2.249846 18 6 0 0.407829 9.530785 2.237803 19 6 0 1.238039 10.189711 3.119849 20 6 0 2.024334 9.510128 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745904 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077556 6.425055 12.172557 27 6 0 0.734516 6.900028 13.431549 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762335 9.173459 12.570020 30 6 0 1.104896 8.688512 11.315140 31 6 0 0.219765 8.774273 14.936544 32 1 0 5.470909 7.871229 0.493521 33 1 0 4.804871 5.041989 3.483011 34 1 0 1.166302 6.335713 3.134649 35 1 0 -0.299562 10.040778 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592156 4.604221 9.982736 38 1 0 1.201838 5.356303 12.037503 39 1 0 0.591717 6.210779 14.256189 40 1 0 0.638858 10.238803 12.729915 41 1 0 1.251211 9.371926 10.487414 42 1 0 4.648194 8.594790 4.955046 43 1 0 4.966108 6.936350 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754260 5.697455 4.235026 4.857267 7 N 6.547934 5.473942 3.695084 4.042805 4.722346 8 N 5.319718 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616470 11.772659 11.665332 11 C 7.298889 5.590444 4.943439 4.638232 5.260904 12 C 5.576995 5.684856 5.049766 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928557 8.468974 7.352169 7.245710 27 C 6.088151 12.107272 9.480626 8.693845 8.580133 28 C 6.798244 12.317179 9.330747 9.185171 9.089407 29 C 6.343470 11.372949 8.116902 8.445528 8.378998 30 C 5.031726 10.113127 6.916579 7.058697 7.007973 31 C 8.225624 13.629194 10.574158 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222069 33 H 5.002718 6.055433 5.636492 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258576 7.723243 5.253965 5.122581 38 H 4.416056 10.964421 8.859378 7.198943 7.078553 39 H 6.773700 12.964061 10.508469 9.478857 9.348947 40 H 7.177346 11.726747 8.241368 9.072966 9.020297 41 H 4.984250 9.441380 5.972337 6.624800 6.607608 42 H 4.950599 6.245500 2.355762 3.315187 4.079386 43 H 3.904145 6.752722 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124309 16 C 4.544877 3.908194 3.598614 5.629369 12.991934 17 C 5.266911 4.541336 4.596013 6.678351 13.789564 18 C 5.977010 4.774632 5.097620 6.925938 13.765796 19 C 5.936593 4.298354 4.646000 6.192456 12.976790 20 C 5.276629 3.572546 3.634058 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404388 26 C 11.332015 10.549308 9.482364 3.731145 4.842262 27 C 12.651903 11.771652 10.750404 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216100 10.946132 10.139624 4.228817 3.520029 30 C 10.846048 9.624325 8.787642 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708041 5.831785 13.223412 35 H 6.819041 5.675831 6.109615 7.846291 14.431935 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177172 10.608851 9.457300 4.089597 5.640516 39 H 13.447095 12.675267 11.606782 5.838269 3.496379 40 H 12.713981 11.289630 10.589193 4.865103 3.502314 41 H 10.255459 8.880313 8.148346 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932901 5.035715 4.759309 3.858676 2.409051 18 C 5.341169 5.800969 5.148469 4.392152 2.816230 19 C 5.156361 5.618338 4.455079 3.860368 2.410280 20 C 4.620656 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771183 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550534 10.032894 8.143137 7.334170 8.308105 27 C 12.817062 11.356730 9.378819 8.593872 9.504049 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122823 10.992622 8.711869 7.961547 8.634235 30 C 10.779096 9.621237 7.369364 6.586029 7.302407 31 C 14.461245 13.210605 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764568 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926670 6.569236 5.719339 6.871109 38 H 11.522331 9.867798 8.189743 7.385170 8.449944 39 H 13.682590 12.140152 10.260366 9.483564 10.437557 40 H 12.512359 11.531967 9.160548 8.449955 8.999852 41 H 10.077628 9.080776 6.732676 5.969644 6.562226 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143859 5.516283 4.321196 23 C 6.512956 7.711419 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076698 7.444528 6.350604 25 C 7.919043 8.924040 9.173560 8.481150 7.461417 26 C 9.048751 10.088826 10.430408 9.805606 8.779360 27 C 10.275365 11.253241 11.503371 10.835438 9.863221 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563070 10.378005 10.344470 9.516554 8.661261 30 C 8.235252 9.107326 9.142941 8.332714 7.410634 31 C 11.874681 12.704809 12.722645 11.944648 11.101135 32 H 5.080574 5.342145 5.606374 5.494556 5.187975 33 H 4.342711 5.493377 6.405764 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887314 3.922915 2.705106 37 H 7.373763 8.577653 9.255141 8.855637 7.743025 38 H 9.095128 10.202232 10.681332 10.143357 9.077816 39 H 11.158348 12.159867 12.469878 11.843467 10.861279 40 H 9.973810 10.692059 10.518511 9.628852 8.861470 41 H 7.565645 8.370756 8.294131 7.412824 6.527029 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250813 8.982446 10.017715 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936094 7.128258 43 H 2.765434 3.474372 5.223348 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561562 13.811923 14.033680 13.027214 11.697754 33 H 9.555833 10.908415 11.468518 10.769628 9.398361 34 H 9.038785 10.321388 10.698952 9.861147 8.512336 35 H 11.270741 12.297697 12.211104 11.068537 9.921848 36 H 6.274914 7.346565 7.334563 6.233374 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339644 9.488951 9.597130 8.568698 7.281108 43 H 7.718095 8.967570 9.323443 8.503247 7.176482 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088310 5.278542 3.877404 0.000000 35 H 13.419807 6.261021 7.391820 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759333 7.263581 7.076419 10.179766 38 H 4.588183 12.562377 9.287625 8.956635 11.550633 39 H 2.678195 14.696076 11.626612 11.137074 13.265686 40 H 2.681361 13.367253 11.395954 10.372148 11.184382 41 H 4.606064 10.951522 8.968753 7.955436 9.059493 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516241 10.423520 8.900906 43 H 3.316838 6.057358 7.686076 9.792401 9.029869 41 42 43 41 H 0.000000 42 H 6.538389 0.000000 43 H 6.660000 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697759874 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000019 0.000011 -0.000006 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2380 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2848 1256. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000149 -0.000000036 -0.000000123 2 9 -0.000000550 0.000000233 0.000000244 3 9 -0.000000285 0.000000157 0.000000074 4 8 -0.000000098 0.000000147 -0.000000138 5 1 -0.000000180 0.000000083 -0.000000064 6 7 -0.000000468 0.000000407 -0.000000432 7 7 -0.000000471 0.000000314 -0.000000234 8 7 -0.000000319 0.000000291 -0.000000287 9 7 0.000000180 -0.000000095 0.000000031 10 7 0.000000860 -0.000000586 0.000000300 11 6 -0.000000537 0.000000385 -0.000000316 12 6 -0.000000367 0.000000342 -0.000000344 13 6 -0.000000206 0.000000185 -0.000000227 14 6 -0.000000182 0.000000132 -0.000000102 15 6 -0.000000305 0.000000093 0.000000040 16 6 -0.000000361 0.000000186 0.000000093 17 6 -0.000000457 0.000000270 0.000000228 18 6 -0.000000522 0.000000189 0.000000300 19 6 -0.000000515 0.000000173 0.000000180 20 6 -0.000000337 0.000000159 0.000000138 21 6 -0.000000044 0.000000044 -0.000000034 22 6 0.000000084 -0.000000062 -0.000000019 23 6 0.000000316 -0.000000163 -0.000000096 24 6 0.000000311 -0.000000179 0.000000025 25 6 0.000000427 -0.000000258 0.000000067 26 6 0.000000559 -0.000000327 0.000000060 27 6 0.000000669 -0.000000398 0.000000097 28 6 0.000000650 -0.000000437 0.000000197 29 6 0.000000519 -0.000000371 0.000000246 30 6 0.000000408 -0.000000277 0.000000166 31 6 0.000000772 -0.000000507 0.000000266 32 1 -0.000000650 0.000000462 -0.000000318 33 1 -0.000000264 0.000000260 -0.000000406 34 1 -0.000000339 0.000000179 0.000000023 35 1 -0.000000595 0.000000219 0.000000394 36 1 -0.000000076 0.000000028 0.000000046 37 1 0.000000399 -0.000000199 -0.000000105 38 1 0.000000578 -0.000000328 -0.000000033 39 1 0.000000775 -0.000000465 0.000000079 40 1 0.000000502 -0.000000369 0.000000302 41 1 0.000000307 -0.000000226 0.000000189 42 1 -0.000000229 0.000000187 -0.000000189 43 1 -0.000000109 0.000000158 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000011 Search for a local minimum. Step number 129 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 129 Trust test= 0.00D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.34584907D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001534 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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0.06742 D82 -3.07436 -0.00000 0.00000 -0.00002 -0.00002 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.169148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176981 5.324019 7.730578 2 9 0 -0.344253 7.440139 1.384537 3 9 0 2.915341 10.184018 4.809389 4 8 0 2.686192 5.923224 5.016102 5 1 0 1.735417 5.738933 4.989468 6 7 0 5.236109 6.059193 1.637509 7 7 0 4.965881 8.136671 2.516511 8 7 0 4.761267 7.181205 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174046 15.990752 11 6 0 5.245779 7.410744 1.445525 12 6 0 4.924334 5.954584 2.918369 13 6 0 4.394761 7.545825 4.820636 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417215 3.178973 17 6 0 0.432385 8.130324 2.249847 18 6 0 0.407822 9.530774 2.237804 19 6 0 1.238029 10.189704 3.119849 20 6 0 2.024328 9.510124 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372284 24 6 0 1.628205 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077529 6.425053 12.172551 27 6 0 0.734489 6.900027 13.431543 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762362 9.173462 12.570026 30 6 0 1.104922 8.688514 11.315146 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470906 7.871240 0.493520 33 1 0 4.804875 5.041995 3.483007 34 1 0 1.166307 6.335705 3.134650 35 1 0 -0.299571 10.040765 1.586732 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592163 4.604220 9.982738 38 1 0 1.201788 5.356299 12.037492 39 1 0 0.591668 6.210777 14.256178 40 1 0 0.638906 10.238807 12.729925 41 1 0 1.251258 9.371929 10.487425 42 1 0 4.648192 8.594795 4.955046 43 1 0 4.966112 6.936355 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857422 5.754255 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042806 4.722347 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255529 10 N 9.385756 14.711367 11.616468 11.772659 11.665333 11 C 7.298892 5.590442 4.943437 4.638234 5.260905 12 C 5.576998 5.684851 5.049764 3.067694 3.808563 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928545 8.468975 7.352169 7.245706 27 C 6.088152 12.107261 9.480626 8.693845 8.580130 28 C 6.798244 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372957 8.116898 8.445528 8.379003 30 C 5.031726 10.113137 6.916576 7.058697 7.007978 31 C 8.225624 13.629193 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222070 33 H 5.002722 6.055427 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964401 8.859380 7.198943 7.078546 39 H 6.773701 12.964043 10.508470 9.478857 9.348942 40 H 7.177346 11.726763 8.241363 9.072966 9.020304 41 H 4.984250 9.441400 5.972333 6.624800 6.607617 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544873 3.908194 3.598612 5.629369 12.991933 17 C 5.266907 4.541336 4.596011 6.678350 13.789563 18 C 5.977005 4.774631 5.097619 6.925937 13.765794 19 C 5.936589 4.298353 4.645999 6.192455 12.976787 20 C 5.276626 3.572545 3.634057 5.083584 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332023 10.549314 9.482371 3.731145 4.842262 27 C 12.651910 11.771657 10.750410 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216096 10.946126 10.139620 4.228817 3.520029 30 C 10.846045 9.624319 8.787637 2.840784 4.844833 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345248 4.249981 3.708039 5.831785 13.223413 35 H 6.819036 5.675830 6.109613 7.846290 14.431933 36 H 6.330982 4.816759 4.216971 2.561370 9.748713 37 H 9.221612 8.922148 7.689552 3.348689 7.728853 38 H 11.177185 10.608862 9.457313 4.089598 5.640515 39 H 13.447105 12.675275 11.606792 5.838269 3.496379 40 H 12.713974 11.289620 10.589184 4.865102 3.502314 41 H 10.255450 8.880301 8.148335 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082120 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932898 5.035710 4.759309 3.858676 2.409051 18 C 5.341167 5.800965 5.148469 4.392152 2.816230 19 C 5.156358 5.618334 4.455079 3.860368 2.410280 20 C 4.620653 4.715801 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.876999 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550540 10.032902 8.143144 7.334172 8.308101 27 C 12.817067 11.356738 9.378825 8.593873 9.504045 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122818 10.992619 8.711864 7.961546 8.634237 30 C 10.779091 9.621234 7.369358 6.586028 7.302409 31 C 14.461245 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211946 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764564 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926673 6.569237 5.719339 6.871108 38 H 11.522343 9.867812 8.189756 7.385173 8.449938 39 H 13.682599 12.140162 10.260376 9.483565 10.437552 40 H 12.512350 11.531960 9.160538 8.449953 8.999856 41 H 10.077618 9.080767 6.732663 5.969642 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481148 7.461416 26 C 9.048743 10.088816 10.430398 9.805599 8.779356 27 C 10.275358 11.253232 11.503362 10.835431 9.863218 28 C 10.512873 11.390698 11.470434 10.711317 9.816813 29 C 9.563075 10.378011 10.344476 9.516557 8.661262 30 C 8.235257 9.107334 9.142947 8.332717 7.410636 31 C 11.874681 12.704808 12.722643 11.944646 11.101133 32 H 5.080574 5.342144 5.606371 5.494554 5.187973 33 H 4.342706 5.493372 6.405759 6.273211 5.288765 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889673 4.887316 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855635 7.743024 38 H 9.095116 10.202215 10.681316 10.143346 9.077811 39 H 11.158338 12.159853 12.469864 11.843457 10.861274 40 H 9.973819 10.692072 10.518523 9.628859 8.861472 41 H 7.565657 8.370772 8.294146 7.412834 6.527033 42 H 4.068833 5.030593 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650927 7.248802 8.696740 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811928 14.033680 13.027209 11.697749 33 H 9.555843 10.908424 11.468522 10.769626 9.398359 34 H 9.038778 10.321382 10.698952 9.861154 8.512343 35 H 11.270729 12.297686 12.211102 11.068544 9.921856 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339651 9.488957 9.597129 8.568690 7.281100 43 H 7.718107 8.967581 9.323445 8.503241 7.176475 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088310 5.278542 3.877398 0.000000 35 H 13.419805 6.261019 7.391815 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263585 7.076418 10.179764 38 H 4.588183 12.562388 9.287640 8.956623 11.550614 39 H 2.678195 14.696083 11.626624 11.137064 13.265669 40 H 2.681361 13.367244 11.395949 10.372158 11.184396 41 H 4.606064 10.951512 8.968745 7.955449 9.059511 42 H 10.921239 4.594084 3.848875 4.532202 6.157657 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516255 10.423530 8.900893 43 H 3.316838 6.057361 7.686096 9.792416 9.029857 41 42 43 41 H 0.000000 42 H 6.538372 0.000000 43 H 6.659984 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698513590 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000021 -0.000012 0.000007 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3220 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1780 1235. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000156 -0.000000052 -0.000000135 2 9 -0.000000545 0.000000234 0.000000242 3 9 -0.000000303 0.000000119 0.000000062 4 8 -0.000000183 0.000000097 -0.000000154 5 1 -0.000000083 0.000000108 -0.000000058 6 7 -0.000000495 0.000000374 -0.000000345 7 7 -0.000000441 0.000000362 -0.000000267 8 7 -0.000000343 0.000000249 -0.000000284 9 7 0.000000183 -0.000000130 0.000000045 10 7 0.000000857 -0.000000574 0.000000330 11 6 -0.000000545 0.000000425 -0.000000323 12 6 -0.000000329 0.000000273 -0.000000393 13 6 -0.000000210 0.000000189 -0.000000220 14 6 -0.000000158 0.000000105 -0.000000068 15 6 -0.000000288 0.000000229 0.000000060 16 6 -0.000000382 0.000000172 0.000000077 17 6 -0.000000512 0.000000134 0.000000176 18 6 -0.000000534 0.000000230 0.000000267 19 6 -0.000000390 0.000000195 0.000000316 20 6 -0.000000363 0.000000170 0.000000104 21 6 -0.000000061 0.000000033 -0.000000006 22 6 0.000000085 -0.000000021 -0.000000047 23 6 0.000000308 -0.000000137 -0.000000059 24 6 0.000000302 -0.000000175 -0.000000003 25 6 0.000000429 -0.000000270 0.000000081 26 6 0.000000567 -0.000000333 0.000000029 27 6 0.000000680 -0.000000419 0.000000115 28 6 0.000000653 -0.000000417 0.000000203 29 6 0.000000512 -0.000000357 0.000000218 30 6 0.000000403 -0.000000283 0.000000174 31 6 0.000000765 -0.000000525 0.000000238 32 1 -0.000000651 0.000000468 -0.000000315 33 1 -0.000000263 0.000000294 -0.000000411 34 1 -0.000000339 0.000000184 0.000000036 35 1 -0.000000627 0.000000230 0.000000372 36 1 -0.000000068 0.000000028 0.000000028 37 1 0.000000401 -0.000000184 -0.000000115 38 1 0.000000588 -0.000000309 -0.000000026 39 1 0.000000782 -0.000000459 0.000000077 40 1 0.000000497 -0.000000385 0.000000300 41 1 0.000000297 -0.000000235 0.000000194 42 1 -0.000000224 0.000000188 -0.000000196 43 1 -0.000000129 0.000000173 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000014 Search for a local minimum. Step number 130 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 130 DE= -4.14D-11 DEPred=-1.17D-12 R= 3.54D+01 Trust test= 3.54D+01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.35510693D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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0.00000 0.00000 0.00003 0.00003 0.06745 D82 -3.07439 0.00000 0.00000 0.00003 0.00003 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.264383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324020 7.730575 2 9 0 -0.344253 7.440158 1.384535 3 9 0 2.915353 10.184018 4.809390 4 8 0 2.686184 5.923225 5.016099 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236108 6.059180 1.637513 7 7 0 4.965884 8.136660 2.516511 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410731 1.445527 12 6 0 4.924331 5.954574 2.918373 13 6 0 4.394759 7.545819 4.820637 14 6 0 2.881729 7.326968 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417225 3.178971 17 6 0 0.432388 8.130338 2.249845 18 6 0 0.407832 9.530789 2.237803 19 6 0 1.238042 10.189714 3.119849 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183980 7.111990 7.598934 23 6 0 1.745902 5.482403 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077567 6.425055 12.172559 27 6 0 0.734527 6.900028 13.431552 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762324 9.173458 12.570018 30 6 0 1.104885 8.688511 11.315138 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470910 7.871225 0.493522 33 1 0 4.804869 5.041986 3.483012 34 1 0 1.166300 6.335716 3.134648 35 1 0 -0.299558 10.040784 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592153 4.604222 9.982735 38 1 0 1.201858 5.356305 12.037507 39 1 0 0.591736 6.210780 14.256193 40 1 0 0.638839 10.238801 12.729911 41 1 0 1.251193 9.371925 10.487410 42 1 0 4.648195 8.594788 4.955046 43 1 0 4.966107 6.936348 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754261 5.697455 4.235025 4.857267 7 N 6.547933 5.473942 3.695084 4.042804 4.722346 8 N 5.319717 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943440 4.638232 5.260904 12 C 5.576994 5.684857 5.049766 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706611 10.928562 8.468974 7.352169 7.245711 27 C 6.088151 12.107276 9.480626 8.693845 8.580134 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372945 8.116903 8.445528 8.378997 30 C 5.031726 10.113124 6.916580 7.058696 7.007971 31 C 8.225624 13.629194 10.574158 10.612582 10.509747 32 H 8.349444 5.898800 5.523279 5.657129 6.222069 33 H 5.002716 6.055435 5.636492 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964430 8.859377 7.198943 7.078556 39 H 6.773700 12.964068 10.508469 9.478857 9.348949 40 H 7.177346 11.726741 8.241369 9.072966 9.020295 41 H 4.984250 9.441373 5.972339 6.624800 6.607605 42 H 4.950598 6.245500 2.355761 3.315187 4.079386 43 H 3.904144 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124309 16 C 4.544878 3.908194 3.598614 5.629369 12.991934 17 C 5.266913 4.541336 4.596014 6.678351 13.789565 18 C 5.977011 4.774632 5.097621 6.925939 13.765797 19 C 5.936595 4.298354 4.646001 6.192456 12.976790 20 C 5.276630 3.572546 3.634059 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380525 8.392555 2.446184 5.404388 26 C 11.332012 10.549306 9.482361 3.731145 4.842262 27 C 12.651901 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946135 10.139626 4.228818 3.520029 30 C 10.846050 9.624327 8.787644 2.840786 4.844833 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345252 4.249980 3.708041 5.831785 13.223412 35 H 6.819043 5.675831 6.109616 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221607 8.922145 7.689549 3.348689 7.728850 38 H 11.177167 10.608846 9.457295 4.089597 5.640516 39 H 13.447091 12.675264 11.606778 5.838269 3.496379 40 H 12.713984 11.289634 10.589196 4.865104 3.502314 41 H 10.255462 8.880317 8.148350 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907398 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440076 9.061152 7.016734 6.190188 7.090645 26 C 11.550531 10.032891 8.143134 7.334170 8.308106 27 C 12.817060 11.356728 9.378816 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122825 10.992623 8.711871 7.961547 8.634234 30 C 10.779098 9.621239 7.369366 6.586030 7.302406 31 C 14.461245 13.210604 11.012322 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139047 6.764570 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522327 9.867793 8.189737 7.385169 8.449946 39 H 13.682587 12.140148 10.260362 9.483563 10.437560 40 H 12.512363 11.531969 9.160551 8.449956 8.999850 41 H 10.077632 9.080779 6.732681 5.969645 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311478 7.842807 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350605 25 C 7.919043 8.924041 9.173561 8.481150 7.461418 26 C 9.048753 10.088830 10.430412 9.805609 8.779362 27 C 10.275367 11.253245 11.503375 10.835441 9.863223 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563068 10.378002 10.344468 9.516553 8.661261 30 C 8.235249 9.107324 9.142938 8.332712 7.410634 31 C 11.874681 12.704810 12.722645 11.944649 11.101135 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342713 5.493379 6.405765 6.273216 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095133 10.202239 10.681338 10.143361 9.077818 39 H 11.158352 12.159873 12.469883 11.843470 10.861281 40 H 9.973806 10.692054 10.518506 9.628850 8.861469 41 H 7.565641 8.370750 8.294125 7.412820 6.527027 42 H 4.068832 5.030592 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248797 8.696735 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936093 7.128258 43 H 2.765433 3.474371 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811921 14.033680 13.027216 11.697756 33 H 9.555830 10.908412 11.468517 10.769629 9.398362 34 H 9.038788 10.321390 10.698952 9.861145 8.512334 35 H 11.270746 12.297701 12.211105 11.068534 9.921844 36 H 6.274913 7.346565 7.334563 6.233375 4.932625 37 H 2.894056 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339641 9.488949 9.597130 8.568701 7.281112 43 H 7.718090 8.967566 9.323442 8.503249 7.176485 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088310 5.278542 3.877406 0.000000 35 H 13.419808 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759333 7.263579 7.076420 10.179767 38 H 4.588183 12.562373 9.287619 8.956640 11.550641 39 H 2.678195 14.696073 11.626608 11.137078 13.265693 40 H 2.681361 13.367257 11.395957 10.372144 11.184376 41 H 4.606064 10.951526 8.968755 7.955431 9.059486 42 H 10.921241 4.594084 3.848874 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516235 10.423516 8.900912 43 H 3.316838 6.057357 7.686067 9.792394 9.029874 41 42 43 41 H 0.000000 42 H 6.538395 0.000000 43 H 6.660006 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697513357 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000030 0.000017 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3237 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2827 1234. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.61D-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 0.000000148 -0.000000034 -0.000000124 2 9 -0.000000553 0.000000231 0.000000242 3 9 -0.000000278 0.000000168 0.000000079 4 8 -0.000000077 0.000000159 -0.000000136 5 1 -0.000000204 0.000000077 -0.000000065 6 7 -0.000000459 0.000000418 -0.000000462 7 7 -0.000000479 0.000000298 -0.000000227 8 7 -0.000000313 0.000000308 -0.000000284 9 7 0.000000181 -0.000000087 0.000000020 10 7 0.000000861 -0.000000589 0.000000292 11 6 -0.000000535 0.000000373 -0.000000311 12 6 -0.000000377 0.000000362 -0.000000333 13 6 -0.000000205 0.000000184 -0.000000232 14 6 -0.000000191 0.000000145 -0.000000113 15 6 -0.000000312 0.000000053 0.000000028 16 6 -0.000000346 0.000000191 0.000000107 17 6 -0.000000445 0.000000308 0.000000244 18 6 -0.000000518 0.000000183 0.000000308 19 6 -0.000000552 0.000000166 0.000000139 20 6 -0.000000329 0.000000149 0.000000150 21 6 -0.000000041 0.000000043 -0.000000042 22 6 0.000000082 -0.000000065 -0.000000009 23 6 0.000000316 -0.000000174 -0.000000100 24 6 0.000000316 -0.000000181 0.000000033 25 6 0.000000425 -0.000000253 0.000000064 26 6 0.000000556 -0.000000328 0.000000069 27 6 0.000000664 -0.000000388 0.000000092 28 6 0.000000648 -0.000000441 0.000000197 29 6 0.000000522 -0.000000378 0.000000256 30 6 0.000000409 -0.000000273 0.000000163 31 6 0.000000774 -0.000000504 0.000000271 32 1 -0.000000650 0.000000458 -0.000000315 33 1 -0.000000265 0.000000249 -0.000000403 34 1 -0.000000339 0.000000179 0.000000020 35 1 -0.000000585 0.000000215 0.000000401 36 1 -0.000000078 0.000000029 0.000000053 37 1 0.000000398 -0.000000202 -0.000000103 38 1 0.000000576 -0.000000333 -0.000000036 39 1 0.000000773 -0.000000469 0.000000080 40 1 0.000000504 -0.000000364 0.000000302 41 1 0.000000311 -0.000000224 0.000000188 42 1 -0.000000231 0.000000186 -0.000000186 43 1 -0.000000103 0.000000153 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000018 Search for a local minimum. Step number 131 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 131 DE= 4.55D-11 DEPred=-2.26D-12 R=-2.01D+01 Trust test=-2.01D+01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.91556362D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002698 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00004 -0.00004 -3.08458 D80 0.05684 -0.00000 0.00000 -0.00004 -0.00004 0.05680 D81 0.06745 -0.00000 0.00000 -0.00004 -0.00004 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00004 -0.00004 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.601237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344253 7.440134 1.384538 3 9 0 2.915338 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738931 4.989469 6 7 0 5.236110 6.059197 1.637508 7 7 0 4.965880 8.136674 2.516511 8 7 0 4.761267 7.181207 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990751 11 6 0 5.245778 7.410748 1.445525 12 6 0 4.924335 5.954587 2.918368 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417212 3.178973 17 6 0 0.432384 8.130320 2.249847 18 6 0 0.407819 9.530770 2.237804 19 6 0 1.238026 10.189702 3.119849 20 6 0 2.024326 9.510122 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077520 6.425053 12.172549 27 6 0 0.734480 6.900027 13.431541 28 6 0 0.573809 8.280423 13.638678 29 6 0 0.762371 9.173463 12.570028 30 6 0 1.104932 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871245 0.493520 33 1 0 4.804877 5.041998 3.483005 34 1 0 1.166309 6.335703 3.134651 35 1 0 -0.299574 10.040760 1.586732 36 1 0 2.528197 8.913195 6.597673 37 1 0 1.592166 4.604220 9.982738 38 1 0 1.201769 5.356298 12.037489 39 1 0 0.591651 6.210776 14.256175 40 1 0 0.638923 10.238809 12.729929 41 1 0 1.251275 9.371931 10.487428 42 1 0 4.648192 8.594797 4.955047 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754253 5.697451 4.235027 4.857267 7 N 6.547937 5.473942 3.695081 4.042807 4.722348 8 N 5.319722 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943436 4.638235 5.260906 12 C 5.577000 5.684849 5.049764 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928541 8.468975 7.352169 7.245704 27 C 6.088152 12.107257 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330744 9.185171 9.089408 29 C 6.343471 11.372961 8.116897 8.445528 8.379004 30 C 5.031726 10.113140 6.916575 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002723 6.055424 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122581 38 H 4.416057 10.964393 8.859381 7.198943 7.078543 39 H 6.773701 12.964037 10.508470 9.478857 9.348940 40 H 7.177346 11.726769 8.241361 9.072966 9.020306 41 H 4.984250 9.441407 5.972331 6.624800 6.607620 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544872 3.908194 3.598612 5.629369 12.991933 17 C 5.266905 4.541336 4.596011 6.678350 13.789563 18 C 5.977003 4.774631 5.097618 6.925937 13.765793 19 C 5.936588 4.298352 4.645998 6.192455 12.976786 20 C 5.276625 3.572544 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025897 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332026 10.549316 9.482374 3.731146 4.842262 27 C 12.651912 11.771658 10.750412 4.874951 3.516312 28 C 13.065181 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946124 10.139618 4.228816 3.520029 30 C 10.846044 9.624317 8.787635 2.840784 4.844833 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044962 34 H 4.345247 4.249981 3.708039 5.831786 13.223413 35 H 6.819034 5.675830 6.109612 7.846290 14.431932 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221613 8.922149 7.689553 3.348689 7.728853 38 H 11.177189 10.608866 9.457318 4.089599 5.640515 39 H 13.447108 12.675278 11.606795 5.838270 3.496379 40 H 12.713972 11.289616 10.589180 4.865102 3.502314 41 H 10.255447 8.880297 8.148331 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618333 4.455079 3.860368 2.410280 20 C 4.620652 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550542 10.032905 8.143147 7.334172 8.308100 27 C 12.817069 11.356740 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122816 10.992618 8.711861 7.961545 8.634237 30 C 10.779089 9.621233 7.369355 6.586028 7.302410 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926675 6.569238 5.719339 6.871107 38 H 11.522347 9.867816 8.189761 7.385173 8.449936 39 H 13.682602 12.140166 10.260379 9.483566 10.437551 40 H 12.512347 11.531957 9.160534 8.449952 8.999857 41 H 10.077615 9.080764 6.732659 5.969641 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711416 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088813 10.430395 9.805597 8.779355 27 C 10.275356 11.253229 11.503359 10.835429 9.863216 28 C 10.512873 11.390698 11.470434 10.711316 9.816812 29 C 9.563077 10.378014 10.344478 9.516558 8.661262 30 C 8.235260 9.107337 9.142950 8.332719 7.410636 31 C 11.874680 12.704808 12.722642 11.944645 11.101132 32 H 5.080573 5.342143 5.606370 5.494552 5.187972 33 H 4.342704 5.493369 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577650 9.255138 8.855635 7.743024 38 H 9.095112 10.202210 10.681311 10.143343 9.077809 39 H 11.158335 12.159848 12.469859 11.843454 10.861273 40 H 9.973823 10.692076 10.518527 9.628862 8.861473 41 H 7.565662 8.370778 8.294152 7.412837 6.527034 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300455 6.650929 7.248803 8.696741 34 H 3.901322 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027207 11.697747 33 H 9.555846 10.908427 11.468523 10.769626 9.398359 34 H 9.038776 10.321380 10.698952 9.861156 8.512346 35 H 11.270725 12.297682 12.211101 11.068547 9.921859 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488959 9.597129 8.568687 7.281096 43 H 7.718111 8.967584 9.323446 8.503238 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088310 5.278542 3.877396 0.000000 35 H 13.419805 6.261017 7.391813 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263587 7.076418 10.179763 38 H 4.588183 12.562392 9.287645 8.956618 11.550608 39 H 2.678195 14.696086 11.626629 11.137061 13.265664 40 H 2.681361 13.367240 11.395947 10.372162 11.184402 41 H 4.606064 10.951509 8.968743 7.955453 9.059518 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516260 10.423534 8.900888 43 H 3.316839 6.057362 7.686104 9.792422 9.029852 41 42 43 41 H 0.000000 42 H 6.538366 0.000000 43 H 6.659978 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698829411 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000038 -0.000022 0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3238. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3237 1063. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3238. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.60D-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 0.000000159 -0.000000058 -0.000000139 2 9 -0.000000544 0.000000236 0.000000243 3 9 -0.000000311 0.000000103 0.000000056 4 8 -0.000000216 0.000000077 -0.000000159 5 1 -0.000000046 0.000000117 -0.000000056 6 7 -0.000000507 0.000000358 -0.000000304 7 7 -0.000000429 0.000000382 -0.000000277 8 7 -0.000000353 0.000000228 -0.000000286 9 7 0.000000183 -0.000000142 0.000000053 10 7 0.000000855 -0.000000568 0.000000345 11 6 -0.000000548 0.000000445 -0.000000328 12 6 -0.000000313 0.000000246 -0.000000411 13 6 -0.000000211 0.000000191 -0.000000216 14 6 -0.000000146 0.000000097 -0.000000049 15 6 -0.000000283 0.000000286 0.000000071 16 6 -0.000000395 0.000000166 0.000000066 17 6 -0.000000530 0.000000081 0.000000152 18 6 -0.000000540 0.000000243 0.000000256 19 6 -0.000000339 0.000000205 0.000000371 20 6 -0.000000374 0.000000175 0.000000088 21 6 -0.000000066 0.000000031 0.000000002 22 6 0.000000087 -0.000000009 -0.000000059 23 6 0.000000307 -0.000000128 -0.000000049 24 6 0.000000296 -0.000000170 -0.000000014 25 6 0.000000431 -0.000000275 0.000000087 26 6 0.000000569 -0.000000336 0.000000022 27 6 0.000000683 -0.000000419 0.000000125 28 6 0.000000654 -0.000000408 0.000000210 29 6 0.000000507 -0.000000356 0.000000215 30 6 0.000000401 -0.000000282 0.000000180 31 6 0.000000768 -0.000000539 0.000000208 32 1 -0.000000652 0.000000472 -0.000000317 33 1 -0.000000262 0.000000310 -0.000000415 34 1 -0.000000339 0.000000186 0.000000040 35 1 -0.000000640 0.000000234 0.000000363 36 1 -0.000000065 0.000000025 0.000000020 37 1 0.000000402 -0.000000181 -0.000000118 38 1 0.000000592 -0.000000303 -0.000000024 39 1 0.000000786 -0.000000455 0.000000073 40 1 0.000000495 -0.000000394 0.000000298 41 1 0.000000292 -0.000000238 0.000000195 42 1 -0.000000222 0.000000187 -0.000000200 43 1 -0.000000138 0.000000180 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000024 Search for a local minimum. Step number 132 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 132 DE= 9.09D-13 DEPred=-3.60D-12 R=-2.53D-01 Trust test=-2.53D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.71593320D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003568 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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0.00000 0.00000 0.00006 0.00006 0.06747 D82 -3.07440 0.00000 0.00000 0.00006 0.00006 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.284103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324020 7.730574 2 9 0 -0.344253 7.440165 1.384533 3 9 0 2.915357 10.184018 4.809391 4 8 0 2.686180 5.923226 5.016098 5 1 0 1.735404 5.738940 4.989465 6 7 0 5.236107 6.059175 1.637515 7 7 0 4.965885 8.136656 2.516511 8 7 0 4.761266 7.181192 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174040 15.990753 11 6 0 5.245781 7.410725 1.445528 12 6 0 4.924330 5.954570 2.918375 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417229 3.178970 17 6 0 0.432389 8.130344 2.249844 18 6 0 0.407836 9.530795 2.237803 19 6 0 1.238047 10.189718 3.119849 20 6 0 2.024340 9.510131 4.007809 21 6 0 2.527476 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077582 6.425056 12.172562 27 6 0 0.734542 6.900029 13.431555 28 6 0 0.573809 8.280419 13.638679 29 6 0 0.762309 9.173456 12.570015 30 6 0 1.104870 8.688510 11.315134 31 6 0 0.219765 8.774270 14.936544 32 1 0 5.470912 7.871218 0.493522 33 1 0 4.804866 5.041982 3.483014 34 1 0 1.166298 6.335720 3.134647 35 1 0 -0.299553 10.040791 1.586731 36 1 0 2.528200 8.913196 6.597672 37 1 0 1.592149 4.604222 9.982734 38 1 0 1.201886 5.356307 12.037513 39 1 0 0.591763 6.210781 14.256200 40 1 0 0.638812 10.238798 12.729906 41 1 0 1.251166 9.371923 10.487404 42 1 0 4.648196 8.594785 4.955047 43 1 0 4.966105 6.936345 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857415 5.754264 5.697457 4.235024 4.857267 7 N 6.547932 5.473942 3.695085 4.042803 4.722345 8 N 5.319716 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385755 14.711369 11.616472 11.772659 11.665331 11 C 7.298887 5.590445 4.943441 4.638231 5.260904 12 C 5.576992 5.684860 5.049767 3.067693 3.808564 13 C 4.280502 5.854589 3.024709 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928569 8.468973 7.352169 7.245713 27 C 6.088151 12.107282 9.480626 8.693845 8.580136 28 C 6.798244 12.317181 9.330748 9.185171 9.089406 29 C 6.343470 11.372940 8.116905 8.445527 8.378994 30 C 5.031726 10.113118 6.916582 7.058696 7.007969 31 C 8.225623 13.629195 10.574159 10.612582 10.509746 32 H 8.349443 5.898801 5.523280 5.657128 6.222068 33 H 5.002714 6.055438 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723243 5.253965 5.122581 38 H 4.416056 10.964442 8.859375 7.198943 7.078561 39 H 6.773700 12.964077 10.508468 9.478858 9.348952 40 H 7.177345 11.726732 8.241372 9.072965 9.020291 41 H 4.984249 9.441362 5.972342 6.624799 6.607600 42 H 4.950598 6.245500 2.355761 3.315187 4.079386 43 H 3.904142 6.752722 3.907096 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689112 12.124310 16 C 4.544880 3.908194 3.598615 5.629370 12.991934 17 C 5.266915 4.541336 4.596014 6.678352 13.789565 18 C 5.977014 4.774632 5.097622 6.925939 13.765798 19 C 5.936597 4.298355 4.646001 6.192457 12.976792 20 C 5.276632 3.572547 3.634060 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505341 8.025892 6.844111 2.312913 7.792433 24 C 8.911346 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404388 26 C 11.332008 10.549302 9.482357 3.731144 4.842262 27 C 12.651897 11.771648 10.750398 4.874951 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216103 10.946138 10.139629 4.228818 3.520029 30 C 10.846052 9.624331 8.787647 2.840786 4.844833 31 C 14.470646 13.311252 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345254 4.249979 3.708042 5.831785 13.223412 35 H 6.819045 5.675831 6.109617 7.846292 14.431937 36 H 6.330983 4.816762 4.216972 2.561370 9.748716 37 H 9.221605 8.922144 7.689548 3.348689 7.728849 38 H 11.177160 10.608840 9.457288 4.089596 5.640516 39 H 13.447086 12.675260 11.606773 5.838268 3.496379 40 H 12.713988 11.289640 10.589201 4.865105 3.502314 41 H 10.255466 8.880324 8.148356 2.475503 5.662667 42 H 4.216749 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546571 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610157 2.582516 1.401459 17 C 4.932902 5.035718 4.759310 3.858676 2.409051 18 C 5.341172 5.800972 5.148469 4.392152 2.816230 19 C 5.156364 5.618340 4.455079 3.860368 2.410280 20 C 4.620658 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876994 7.209596 5.656111 4.771183 5.907399 24 C 9.076755 7.634821 5.698004 4.821300 5.816438 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550528 10.032886 8.143129 7.334169 8.308108 27 C 12.817057 11.356724 9.378813 8.593871 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122828 10.992625 8.711874 7.961548 8.634233 30 C 10.779101 9.621241 7.369369 6.586031 7.302405 31 C 14.461245 13.210603 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544332 3.783497 3.837950 2.805651 2.179403 35 H 6.139049 6.764572 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926666 6.569234 5.719339 6.871110 38 H 11.522320 9.867785 8.189730 7.385168 8.449950 39 H 13.682582 12.140142 10.260357 9.483563 10.437562 40 H 12.512368 11.531973 9.160557 8.449957 8.999848 41 H 10.077638 9.080784 6.732688 5.969647 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711422 8.311479 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048758 10.088836 10.430418 9.805613 8.779364 27 C 10.275371 11.253250 11.503380 10.835444 9.863225 28 C 10.512875 11.390701 11.470438 10.711321 9.816816 29 C 9.563066 10.377999 10.344465 9.516551 8.661261 30 C 8.235246 9.107319 9.142934 8.332710 7.410633 31 C 11.874682 12.704810 12.722646 11.944650 11.101136 32 H 5.080575 5.342146 5.606376 5.494559 5.187977 33 H 4.342715 5.493382 6.405768 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095140 10.202248 10.681347 10.143367 9.077821 39 H 11.158358 12.159880 12.469891 11.843476 10.861284 40 H 9.973801 10.692047 10.518500 9.628846 8.861468 41 H 7.565634 8.370741 8.294117 7.412815 6.527025 42 H 4.068832 5.030592 5.122517 4.188183 2.935939 43 H 4.478336 5.719133 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300450 6.650919 7.248795 8.696733 34 H 3.901320 4.644149 6.322355 6.649232 8.022105 35 H 6.056276 7.133890 9.250815 8.982449 10.017717 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474370 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811919 14.033681 13.027219 11.697759 33 H 9.555824 10.908407 11.468515 10.769630 9.398364 34 H 9.038792 10.321394 10.698952 9.861142 8.512330 35 H 11.270753 12.297707 12.211106 11.068530 9.921840 36 H 6.274913 7.346564 7.334564 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339637 9.488946 9.597131 8.568706 7.281117 43 H 7.718083 8.967560 9.323441 8.503253 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088309 5.278542 3.877408 0.000000 35 H 13.419809 6.261024 7.391825 4.274613 0.000000 36 H 8.653610 6.856086 5.465399 4.526666 5.863207 37 H 6.619137 10.759331 7.263577 7.076420 10.179769 38 H 4.588183 12.562367 9.287611 8.956647 11.550652 39 H 2.678195 14.696068 11.626601 11.137083 13.265702 40 H 2.681361 13.367262 11.395960 10.372138 11.184368 41 H 4.606064 10.951532 8.968760 7.955424 9.059476 42 H 10.921241 4.594084 3.848874 4.532201 6.157654 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516227 10.423511 8.900920 43 H 3.316838 6.057355 7.686056 9.792386 9.029881 41 42 43 41 H 0.000000 42 H 6.538405 0.000000 43 H 6.660015 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697160469 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000050 0.000029 -0.000016 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2384 1519. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 0.000000146 -0.000000027 -0.000000123 2 9 -0.000000554 0.000000231 0.000000243 3 9 -0.000000265 0.000000191 0.000000089 4 8 -0.000000038 0.000000184 -0.000000129 5 1 -0.000000249 0.000000066 -0.000000068 6 7 -0.000000444 0.000000437 -0.000000515 7 7 -0.000000493 0.000000267 -0.000000211 8 7 -0.000000302 0.000000338 -0.000000283 9 7 0.000000181 -0.000000068 0.000000004 10 7 0.000000863 -0.000000596 0.000000277 11 6 -0.000000532 0.000000353 -0.000000305 12 6 -0.000000397 0.000000399 -0.000000306 13 6 -0.000000203 0.000000182 -0.000000239 14 6 -0.000000205 0.000000160 -0.000000134 15 6 -0.000000323 -0.000000020 0.000000010 16 6 -0.000000330 0.000000201 0.000000120 17 6 -0.000000418 0.000000380 0.000000275 18 6 -0.000000509 0.000000169 0.000000327 19 6 -0.000000620 0.000000141 0.000000064 20 6 -0.000000321 0.000000142 0.000000167 21 6 -0.000000033 0.000000044 -0.000000056 22 6 0.000000080 -0.000000078 0.000000007 23 6 0.000000318 -0.000000191 -0.000000112 24 6 0.000000322 -0.000000185 0.000000049 25 6 0.000000422 -0.000000246 0.000000057 26 6 0.000000552 -0.000000328 0.000000084 27 6 0.000000659 -0.000000378 0.000000083 28 6 0.000000646 -0.000000449 0.000000196 29 6 0.000000527 -0.000000385 0.000000268 30 6 0.000000411 -0.000000268 0.000000157 31 6 0.000000775 -0.000000493 0.000000290 32 1 -0.000000649 0.000000453 -0.000000313 33 1 -0.000000266 0.000000228 -0.000000399 34 1 -0.000000338 0.000000178 0.000000015 35 1 -0.000000567 0.000000208 0.000000414 36 1 -0.000000082 0.000000032 0.000000063 37 1 0.000000397 -0.000000210 -0.000000098 38 1 0.000000571 -0.000000344 -0.000000040 39 1 0.000000769 -0.000000474 0.000000082 40 1 0.000000508 -0.000000355 0.000000303 41 1 0.000000317 -0.000000220 0.000000185 42 1 -0.000000234 0.000000186 -0.000000181 43 1 -0.000000092 0.000000145 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000031 Search for a local minimum. Step number 133 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 133 DE= -3.18D-12 DEPred=-6.28D-12 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.16853846D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00001 0.00001 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00001 0.00001 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00007 -0.00007 -3.08459 D80 0.05685 -0.00000 0.00000 -0.00007 -0.00007 0.05678 D81 0.06747 -0.00000 0.00000 -0.00007 -0.00007 0.06739 D82 -3.07434 -0.00000 0.00000 -0.00007 -0.00007 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.072759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176987 5.324018 7.730580 2 9 0 -0.344253 7.440124 1.384539 3 9 0 2.915333 10.184018 4.809387 4 8 0 2.686199 5.923223 5.016104 5 1 0 1.735424 5.738929 4.989470 6 7 0 5.236110 6.059204 1.637506 7 7 0 4.965879 8.136680 2.516511 8 7 0 4.761268 7.181212 3.467742 9 7 0 1.865146 7.709361 8.759099 10 7 0 -0.067843 9.174050 15.990751 11 6 0 5.245777 7.410755 1.445524 12 6 0 4.924337 5.954593 2.918366 13 6 0 4.394762 7.545829 4.820636 14 6 0 2.881733 7.326967 5.121206 15 6 0 1.988126 8.114293 4.089124 16 6 0 1.182033 7.417207 3.178974 17 6 0 0.432383 8.130313 2.249848 18 6 0 0.407814 9.530763 2.237804 19 6 0 1.238020 10.189696 3.119849 20 6 0 2.024321 9.510120 4.007809 21 6 0 2.527480 7.837070 6.468331 22 6 0 2.183987 7.111988 7.598936 23 6 0 1.745912 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077501 6.425052 12.172545 27 6 0 0.734460 6.900026 13.431537 28 6 0 0.573810 8.280424 13.638678 29 6 0 0.762390 9.173465 12.570032 30 6 0 1.104950 8.688517 11.315152 31 6 0 0.219766 8.774278 14.936543 32 1 0 5.470902 7.871253 0.493519 33 1 0 4.804880 5.042003 3.483002 34 1 0 1.166312 6.335698 3.134652 35 1 0 -0.299581 10.040751 1.586732 36 1 0 2.528196 8.913194 6.597673 37 1 0 1.592171 4.604220 9.982740 38 1 0 1.201734 5.356296 12.037481 39 1 0 0.591616 6.210775 14.256167 40 1 0 0.638957 10.238812 12.729936 41 1 0 1.251308 9.371933 10.487436 42 1 0 4.648190 8.594800 4.955047 43 1 0 4.966115 6.936361 5.525243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148901 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496070 4.602546 0.968838 0.000000 6 N 6.857425 5.754250 5.697450 4.235028 4.857267 7 N 6.547939 5.473943 3.695080 4.042808 4.722349 8 N 5.319723 5.520245 3.771516 2.878519 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616465 11.772659 11.665334 11 C 7.298895 5.590440 4.943434 4.638236 5.260907 12 C 5.577002 5.684845 5.049762 3.067694 3.808562 13 C 4.280507 5.854587 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107689 2.355859 3.649358 2.805272 2.529972 17 C 6.399793 1.352140 4.115092 4.195605 3.862922 18 C 7.141236 2.380008 3.650675 5.091594 4.869519 19 C 6.768702 3.615941 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485610 6.655283 4.478257 4.390329 24 C 2.575649 8.616445 6.110571 4.933669 4.883935 25 C 4.012792 9.845773 7.107444 6.396317 6.323454 26 C 4.706612 10.928533 8.468975 7.352169 7.245702 27 C 6.088152 12.107249 9.480626 8.693845 8.580127 28 C 6.798245 12.317177 9.330743 9.185171 9.089408 29 C 6.343471 11.372967 8.116895 8.445528 8.379007 30 C 5.031727 10.113147 6.916573 7.058697 7.007983 31 C 8.225625 13.629192 10.574153 10.612583 10.509749 32 H 8.349451 5.898798 5.523272 5.657134 6.222072 33 H 5.002726 6.055419 5.636489 2.759666 3.489514 34 H 4.813264 2.562120 4.546799 2.453579 2.029870 35 H 8.131901 2.608857 4.554305 6.134289 5.850260 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258572 7.723243 5.253964 5.122580 38 H 4.416057 10.964379 8.859383 7.198943 7.078538 39 H 6.773701 12.964025 10.508471 9.478857 9.348936 40 H 7.177346 11.726781 8.241358 9.072966 9.020311 41 H 4.984250 9.441421 5.972327 6.624801 6.607626 42 H 4.950600 6.245501 2.355764 3.315187 4.079387 43 H 3.904151 6.752719 3.907101 2.546309 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050063 6.983341 6.055157 0.000000 10 N 15.615692 14.421153 13.568989 7.627486 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822904 14.358761 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391637 3.432744 2.507556 3.796570 11.413095 15 C 4.558863 3.367585 2.991166 4.689111 12.124307 16 C 4.544869 3.908194 3.598611 5.629369 12.991933 17 C 5.266902 4.541336 4.596009 6.678350 13.789562 18 C 5.977000 4.774630 5.097617 6.925937 13.765792 19 C 5.936585 4.298351 4.645997 6.192454 12.976785 20 C 5.276622 3.572543 3.634056 5.083584 12.168854 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883874 4.869696 1.343314 8.930027 23 C 8.505352 8.025898 6.844119 2.312913 7.792436 24 C 8.911354 8.073192 7.028858 1.348192 6.880465 25 C 10.334500 9.380525 8.392559 2.446184 5.404389 26 C 11.332031 10.549320 9.482379 3.731146 4.842262 27 C 12.651917 11.771662 10.750416 4.874951 3.516312 28 C 13.065183 11.958827 11.054004 5.079759 2.596639 29 C 12.216093 10.946120 10.139614 4.228816 3.520029 30 C 10.846041 9.624312 8.787632 2.840783 4.844833 31 C 14.470650 13.311248 12.437704 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602578 14.044964 34 H 4.345245 4.249981 3.708038 5.831786 13.223414 35 H 6.819030 5.675829 6.109611 7.846289 14.431931 36 H 6.330980 4.816758 4.216970 2.561369 9.748712 37 H 9.221616 8.922150 7.689555 3.348689 7.728854 38 H 11.177199 10.608874 9.457327 4.089600 5.640515 39 H 13.447115 12.675284 11.606802 5.838270 3.496379 40 H 12.713967 11.289609 10.589174 4.865101 3.502314 41 H 10.255442 8.880289 8.148323 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546577 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253925 3.828357 2.578790 1.575948 0.000000 16 C 4.418020 4.026412 3.610155 2.582516 1.401459 17 C 4.932896 5.035705 4.759309 3.858676 2.409051 18 C 5.341163 5.800960 5.148469 4.392152 2.816230 19 C 5.156355 5.618330 4.455079 3.860368 2.410280 20 C 4.620651 4.715798 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455277 22 C 6.879557 5.545883 3.576968 2.583063 3.655374 23 C 8.877002 7.209607 5.656117 4.771184 5.907396 24 C 9.076759 7.634829 5.698008 4.821301 5.816435 25 C 10.440078 9.061158 7.016737 6.190188 7.090643 26 C 11.550547 10.032911 8.143152 7.334173 8.308097 27 C 12.817072 11.356746 9.378832 8.593874 9.504042 28 C 13.086505 11.800918 9.638318 8.875974 9.655148 29 C 12.122813 10.992616 8.711858 7.961544 8.634239 30 C 10.779086 9.621230 7.369351 6.586027 7.302412 31 C 14.461244 13.210608 11.012322 10.272372 11.010412 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211942 34 H 4.544330 3.783486 3.837948 2.805651 2.179403 35 H 6.139040 6.764558 6.222509 5.475206 3.899590 36 H 6.015580 5.294536 2.917467 2.195691 2.687515 37 H 9.701007 7.926677 6.569239 5.719339 6.871107 38 H 11.522355 9.867826 8.189771 7.385175 8.449932 39 H 13.682607 12.140174 10.260386 9.483567 10.437547 40 H 12.512340 11.531952 9.160527 8.449951 8.999860 41 H 10.077608 9.080758 6.732650 5.969640 6.562237 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719218 5.025827 4.290675 3.017687 22 C 4.542371 5.719952 6.143858 5.516282 4.321195 23 C 6.512953 7.711415 8.311472 7.842803 6.713989 24 C 6.612307 7.705742 8.076695 7.444524 6.350602 25 C 7.919041 8.924037 9.173556 8.481146 7.461414 26 C 9.048736 10.088806 10.430388 9.805592 8.779353 27 C 10.275352 11.253223 11.503353 10.835424 9.863214 28 C 10.512873 11.390697 11.470432 10.711315 9.816811 29 C 9.563081 10.378019 10.344482 9.516560 8.661263 30 C 8.235264 9.107342 9.142955 8.332721 7.410637 31 C 11.874680 12.704807 12.722641 11.944644 11.101131 32 H 5.080573 5.342142 5.606368 5.494550 5.187970 33 H 4.342700 5.493365 6.405753 6.273207 5.288761 34 H 1.082532 2.131238 3.404129 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889675 4.887317 3.922917 2.705107 37 H 7.373761 8.577649 9.255137 8.855634 7.743023 38 H 9.095103 10.202198 10.681299 10.143335 9.077805 39 H 11.158328 12.159839 12.469849 11.843447 10.861269 40 H 9.973829 10.692085 10.518535 9.628866 8.861475 41 H 7.565670 8.370789 8.294162 7.412844 6.527037 42 H 4.068833 5.030594 5.122521 4.188187 2.935942 43 H 4.478333 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358961 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770208 2.428847 30 C 5.122522 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716901 4.240822 32 H 6.660576 7.865574 9.920417 10.076463 11.420408 33 H 4.680934 5.300456 6.650932 7.248806 8.696744 34 H 3.901322 4.644149 6.322352 6.649230 8.022104 35 H 6.056277 7.133888 9.250808 8.982442 10.017710 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239173 4.873188 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967251 6.204136 5.926433 4.637627 3.412122 41 H 4.487496 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906557 6.133698 5.936095 7.128258 43 H 2.765435 3.474376 5.223356 5.385127 6.698595 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561573 13.811932 14.033679 13.027203 11.697743 33 H 9.555853 10.908433 11.468525 10.769625 9.398357 34 H 9.038771 10.321376 10.698952 9.861160 8.512350 35 H 11.270717 12.297674 12.211100 11.068552 9.921865 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339659 9.488964 9.597128 8.568681 7.281090 43 H 7.718120 8.967592 9.323447 8.503234 7.176468 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889404 4.169563 0.000000 34 H 12.088311 5.278542 3.877392 0.000000 35 H 13.419803 6.261015 7.391809 4.274613 0.000000 36 H 8.653606 6.856081 5.465399 4.526669 5.863210 37 H 6.619142 10.759339 7.263590 7.076417 10.179761 38 H 4.588182 12.562399 9.287656 8.956610 11.550594 39 H 2.678195 14.696091 11.626637 11.137054 13.265652 40 H 2.681361 13.367233 11.395944 10.372169 11.184412 41 H 4.606064 10.951502 8.968738 7.955462 9.059531 42 H 10.921237 4.594084 3.848875 4.532202 6.157658 43 H 10.699454 5.142673 2.790222 4.529263 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633442 2.222616 0.000000 39 H 8.349009 4.673790 2.454576 0.000000 40 H 6.552186 6.340689 4.963384 4.307750 0.000000 41 H 4.119605 4.806454 4.304700 4.963008 2.480980 42 H 2.700735 7.109268 8.516270 10.423541 8.900878 43 H 3.316839 6.057364 7.686119 9.792433 9.029844 41 42 43 41 H 0.000000 42 H 6.538354 0.000000 43 H 6.659967 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1699390328 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000065 -0.000038 0.000021 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.22D-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 0.000000161 -0.000000084 -0.000000131 2 9 -0.000000527 0.000000245 0.000000259 3 9 -0.000000211 0.000000172 0.000000145 4 8 -0.000000255 0.000000069 -0.000000165 5 1 -0.000000005 0.000000118 -0.000000054 6 7 -0.000000511 0.000000377 -0.000000313 7 7 -0.000000416 0.000000355 -0.000000262 8 7 -0.000000377 0.000000260 -0.000000269 9 7 0.000000181 -0.000000146 0.000000079 10 7 0.000000862 -0.000000571 0.000000336 11 6 -0.000000549 0.000000440 -0.000000347 12 6 -0.000000293 0.000000234 -0.000000411 13 6 -0.000000222 0.000000171 -0.000000249 14 6 -0.000000107 0.000000121 -0.000000064 15 6 -0.000000276 0.000000228 0.000000097 16 6 -0.000000416 0.000000185 0.000000041 17 6 -0.000000523 0.000000110 0.000000148 18 6 -0.000000540 0.000000235 0.000000263 19 6 -0.000000373 0.000000199 0.000000327 20 6 -0.000000484 0.000000122 -0.000000001 21 6 -0.000000066 0.000000008 -0.000000018 22 6 0.000000076 0.000000005 -0.000000042 23 6 0.000000303 -0.000000116 -0.000000024 24 6 0.000000290 -0.000000184 -0.000000048 25 6 0.000000433 -0.000000293 0.000000104 26 6 0.000000575 -0.000000342 -0.000000018 27 6 0.000000694 -0.000000494 0.000000121 28 6 0.000000660 -0.000000419 0.000000205 29 6 0.000000514 -0.000000303 0.000000157 30 6 0.000000413 -0.000000301 0.000000151 31 6 0.000000731 -0.000000503 0.000000309 32 1 -0.000000654 0.000000475 -0.000000309 33 1 -0.000000263 0.000000304 -0.000000405 34 1 -0.000000338 0.000000201 0.000000052 35 1 -0.000000623 0.000000218 0.000000386 36 1 -0.000000063 0.000000046 0.000000015 37 1 0.000000404 -0.000000162 -0.000000131 38 1 0.000000590 -0.000000285 -0.000000017 39 1 0.000000781 -0.000000452 0.000000084 40 1 0.000000493 -0.000000382 0.000000307 41 1 0.000000290 -0.000000238 0.000000199 42 1 -0.000000214 0.000000189 -0.000000200 43 1 -0.000000147 0.000000188 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000026 Search for a local minimum. Step number 134 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 134 DE= -7.73D-12 DEPred=-1.07D-11 R= 7.21D-01 Trust test= 7.21D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.97105794D-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= 8.59074046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003524 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39158 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08459 0.00000 0.00000 0.00005 0.00005 -3.08454 D80 0.05678 0.00000 0.00000 0.00005 0.00005 0.05684 D81 0.06739 0.00000 0.00000 0.00006 0.00006 0.06745 D82 -3.07441 0.00000 0.00000 0.00006 0.00006 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.322807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176975 5.324020 7.730575 2 9 0 -0.344255 7.440156 1.384537 3 9 0 2.915352 10.184019 4.809390 4 8 0 2.686186 5.923225 5.016099 5 1 0 1.735410 5.738937 4.989466 6 7 0 5.236109 6.059181 1.637513 7 7 0 4.965883 8.136661 2.516510 8 7 0 4.761267 7.181196 3.467744 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174043 15.990752 11 6 0 5.245780 7.410731 1.445526 12 6 0 4.924333 5.954575 2.918373 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881730 7.326968 5.121204 15 6 0 1.988129 8.114303 4.089123 16 6 0 1.182031 7.417224 3.178972 17 6 0 0.432386 8.130337 2.249847 18 6 0 0.407829 9.530787 2.237805 19 6 0 1.238040 10.189713 3.119851 20 6 0 2.024336 9.510129 4.007810 21 6 0 2.527478 7.837071 6.468329 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372282 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077562 6.425055 12.172557 27 6 0 0.734522 6.900028 13.431550 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762328 9.173459 12.570019 30 6 0 1.104889 8.688512 11.315138 31 6 0 0.219765 8.774272 14.936543 32 1 0 5.470908 7.871225 0.493520 33 1 0 4.804872 5.041987 3.483012 34 1 0 1.166301 6.335715 3.134649 35 1 0 -0.299562 10.040782 1.586734 36 1 0 2.528201 8.913195 6.597672 37 1 0 1.592154 4.604221 9.982735 38 1 0 1.201849 5.356304 12.037505 39 1 0 0.591727 6.210780 14.256191 40 1 0 0.638847 10.238802 12.729912 41 1 0 1.251201 9.371925 10.487411 42 1 0 4.648195 8.594789 4.955045 43 1 0 4.966108 6.936349 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754263 5.697456 4.235025 4.857266 7 N 6.547934 5.473942 3.695084 4.042804 4.722345 8 N 5.319718 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711366 11.616470 11.772659 11.665332 11 C 7.298889 5.590445 4.943440 4.638231 5.260903 12 C 5.576995 5.684859 5.049767 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649359 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869522 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107445 6.396317 6.323454 26 C 4.706612 10.928558 8.468974 7.352170 7.245710 27 C 6.088151 12.107272 9.480626 8.693846 8.580133 28 C 6.798244 12.317177 9.330747 9.185171 9.089407 29 C 6.343470 11.372944 8.116902 8.445528 8.378997 30 C 5.031726 10.113123 6.916580 7.058697 7.007972 31 C 8.225624 13.629192 10.574158 10.612583 10.509747 32 H 8.349444 5.898801 5.523279 5.657129 6.222068 33 H 5.002717 6.055438 5.636493 2.759668 3.489519 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416056 10.964424 8.859377 7.198944 7.078555 39 H 6.773700 12.964062 10.508469 9.478858 9.348948 40 H 7.177346 11.726741 8.241368 9.072966 9.020296 41 H 4.984250 9.441374 5.972338 6.624800 6.607606 42 H 4.950599 6.245500 2.355761 3.315187 4.079386 43 H 3.904145 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683715 12.138264 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689111 12.124308 16 C 4.544879 3.908194 3.598615 5.629368 12.991933 17 C 5.266915 4.541337 4.596014 6.678350 13.789562 18 C 5.977013 4.774633 5.097622 6.925937 13.765794 19 C 5.936596 4.298355 4.646002 6.192455 12.976788 20 C 5.276631 3.572547 3.634060 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911348 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332014 10.549307 9.482363 3.731145 4.842262 27 C 12.651902 11.771652 10.750403 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946134 10.139626 4.228817 3.520029 30 C 10.846049 9.624327 8.787644 2.840786 4.844834 31 C 14.470648 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345253 4.249979 3.708042 5.831784 13.223411 35 H 6.819045 5.675832 6.109617 7.846289 14.431932 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177170 10.608849 9.457298 4.089597 5.640516 39 H 13.447093 12.675266 11.606781 5.838269 3.496379 40 H 12.713983 11.289633 10.589195 4.865104 3.502314 41 H 10.255461 8.880316 8.148348 2.475502 5.662667 42 H 4.216749 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610157 2.582516 1.401459 17 C 4.932902 5.035718 4.759310 3.858676 2.409051 18 C 5.341172 5.800972 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715806 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576967 2.583063 3.655374 23 C 8.876996 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634823 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550533 10.032892 8.143136 7.334170 8.308105 27 C 12.817061 11.356729 9.378818 8.593872 9.504049 28 C 13.086506 11.800913 9.638318 8.875975 9.655149 29 C 12.122825 10.992623 8.711871 7.961547 8.634234 30 C 10.779098 9.621238 7.369365 6.586030 7.302405 31 C 14.461246 13.210605 11.012323 10.272373 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544332 3.783497 3.837950 2.805651 2.179403 35 H 6.139049 6.764572 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701001 7.926669 6.569236 5.719339 6.871108 38 H 11.522329 9.867795 8.189741 7.385170 8.449945 39 H 13.682589 12.140150 10.260365 9.483564 10.437558 40 H 12.512362 11.531968 9.160550 8.449955 8.999850 41 H 10.077631 9.080778 6.732679 5.969645 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397172 1.366956 0.000000 21 C 3.578599 4.719217 5.025825 4.290674 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461417 26 C 9.048751 10.088827 10.430408 9.805606 8.779360 27 C 10.275365 11.253241 11.503371 10.835438 9.863221 28 C 10.512873 11.390698 11.470434 10.711318 9.816814 29 C 9.563068 10.378001 10.344466 9.516551 8.661260 30 C 8.235249 9.107323 9.142937 8.332711 7.410633 31 C 11.874680 12.704808 12.722643 11.944647 11.101134 32 H 5.080575 5.342146 5.606376 5.494558 5.187976 33 H 4.342715 5.493381 6.405768 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095130 10.202234 10.681334 10.143358 9.077816 39 H 11.158349 12.159868 12.469879 11.843467 10.861280 40 H 9.973806 10.692054 10.518506 9.628849 8.861468 41 H 7.565641 8.370751 8.294125 7.412820 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478336 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076461 11.420408 33 H 4.680933 5.300452 6.650922 7.248798 8.696735 34 H 3.901320 4.644148 6.322353 6.649230 8.022104 35 H 6.056275 7.133888 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936095 7.128259 43 H 2.765433 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561561 13.811923 14.033681 13.027216 11.697756 33 H 9.555831 10.908413 11.468517 10.769629 9.398362 34 H 9.038785 10.321388 10.698951 9.861145 8.512334 35 H 11.270741 12.297696 12.211102 11.068532 9.921843 36 H 6.274914 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283690 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339643 9.488951 9.597131 8.568701 7.281111 43 H 7.718093 8.967568 9.323443 8.503249 7.176484 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088308 5.278542 3.877408 0.000000 35 H 13.419805 6.261024 7.391825 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759333 7.263580 7.076418 10.179765 38 H 4.588183 12.562375 9.287621 8.956637 11.550635 39 H 2.678195 14.696074 11.626610 11.137075 13.265687 40 H 2.681361 13.367256 11.395956 10.372144 11.184375 41 H 4.606064 10.951525 8.968754 7.955432 9.059486 42 H 10.921242 4.594084 3.848874 4.532202 6.157655 43 H 10.699451 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119616 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109268 8.516239 10.423519 8.900910 43 H 3.316837 6.057359 7.686072 9.792398 9.029872 41 42 43 41 H 0.000000 42 H 6.538393 0.000000 43 H 6.660004 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1697290988 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000050 0.000029 -0.000016 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2321. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3237 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1968 1861. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 0.000000138 -0.000000018 -0.000000098 2 9 -0.000000572 0.000000214 0.000000219 3 9 -0.000000369 0.000000105 0.000000002 4 8 -0.000000036 0.000000154 -0.000000138 5 1 -0.000000240 0.000000084 -0.000000067 6 7 -0.000000459 0.000000409 -0.000000433 7 7 -0.000000484 0.000000357 -0.000000247 8 7 -0.000000295 0.000000273 -0.000000302 9 7 0.000000167 -0.000000116 0.000000052 10 7 0.000000863 -0.000000595 0.000000277 11 6 -0.000000537 0.000000357 -0.000000296 12 6 -0.000000390 0.000000342 -0.000000350 13 6 -0.000000194 0.000000206 -0.000000199 14 6 -0.000000225 0.000000089 -0.000000110 15 6 -0.000000287 0.000000125 0.000000037 16 6 -0.000000345 0.000000147 0.000000110 17 6 -0.000000476 0.000000246 0.000000230 18 6 -0.000000532 0.000000191 0.000000280 19 6 -0.000000486 0.000000219 0.000000224 20 6 -0.000000225 0.000000213 0.000000218 21 6 -0.000000042 0.000000063 -0.000000014 22 6 0.000000088 -0.000000084 -0.000000006 23 6 0.000000318 -0.000000132 -0.000000117 24 6 0.000000332 -0.000000194 0.000000036 25 6 0.000000424 -0.000000252 0.000000045 26 6 0.000000563 -0.000000303 0.000000039 27 6 0.000000669 -0.000000429 0.000000064 28 6 0.000000657 -0.000000451 0.000000148 29 6 0.000000536 -0.000000364 0.000000219 30 6 0.000000409 -0.000000308 0.000000166 31 6 0.000000756 -0.000000471 0.000000356 32 1 -0.000000648 0.000000460 -0.000000320 33 1 -0.000000263 0.000000263 -0.000000415 34 1 -0.000000339 0.000000155 0.000000012 35 1 -0.000000614 0.000000240 0.000000368 36 1 -0.000000080 0.000000030 0.000000055 37 1 0.000000401 -0.000000184 -0.000000118 38 1 0.000000572 -0.000000328 -0.000000029 39 1 0.000000770 -0.000000472 0.000000097 40 1 0.000000501 -0.000000357 0.000000311 41 1 0.000000310 -0.000000222 0.000000198 42 1 -0.000000239 0.000000197 -0.000000186 43 1 -0.000000095 0.000000145 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000020 Search for a local minimum. Step number 135 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 135 DE= -2.36D-11 DEPred=-6.32D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.31506697D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003054 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 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-0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00005 -0.00005 -3.08459 D80 0.05684 -0.00000 0.00000 -0.00005 -0.00005 0.05679 D81 0.06745 -0.00000 0.00000 -0.00005 -0.00005 0.06740 D82 -3.07436 -0.00000 0.00000 -0.00005 -0.00005 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.691658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176986 5.324019 7.730579 2 9 0 -0.344254 7.440129 1.384539 3 9 0 2.915335 10.184018 4.809387 4 8 0 2.686197 5.923224 5.016103 5 1 0 1.735422 5.738930 4.989469 6 7 0 5.236111 6.059200 1.637508 7 7 0 4.965879 8.136677 2.516510 8 7 0 4.761268 7.181209 3.467743 9 7 0 1.865145 7.709362 8.759099 10 7 0 -0.067844 9.174048 15.990751 11 6 0 5.245778 7.410751 1.445524 12 6 0 4.924337 5.954590 2.918368 13 6 0 4.394761 7.545828 4.820636 14 6 0 2.881733 7.326967 5.121205 15 6 0 1.988126 8.114295 4.089123 16 6 0 1.182033 7.417210 3.178973 17 6 0 0.432383 8.130316 2.249848 18 6 0 0.407816 9.530766 2.237804 19 6 0 1.238022 10.189699 3.119849 20 6 0 2.024323 9.510121 4.007809 21 6 0 2.527480 7.837071 6.468331 22 6 0 2.183986 7.111988 7.598936 23 6 0 1.745911 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077509 6.425052 12.172546 27 6 0 0.734469 6.900026 13.431539 28 6 0 0.573809 8.280423 13.638678 29 6 0 0.762382 9.173464 12.570030 30 6 0 1.104942 8.688516 11.315150 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470904 7.871248 0.493519 33 1 0 4.804879 5.042000 3.483005 34 1 0 1.166310 6.335700 3.134652 35 1 0 -0.299578 10.040755 1.586732 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592169 4.604220 9.982739 38 1 0 1.201749 5.356297 12.037484 39 1 0 0.591631 6.210775 14.256170 40 1 0 0.638943 10.238811 12.729933 41 1 0 1.251294 9.371932 10.487433 42 1 0 4.648190 8.594800 4.955046 43 1 0 4.966114 6.936360 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857424 5.754253 5.697451 4.235027 4.857267 7 N 6.547938 5.473943 3.695081 4.042807 4.722348 8 N 5.319722 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616466 11.772659 11.665334 11 C 7.298894 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684848 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115093 4.195606 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768702 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485610 6.655283 4.478257 4.390329 24 C 2.575649 8.616445 6.110572 4.933669 4.883935 25 C 4.012792 9.845773 7.107444 6.396317 6.323454 26 C 4.706612 10.928536 8.468975 7.352169 7.245703 27 C 6.088152 12.107252 9.480626 8.693845 8.580127 28 C 6.798245 12.317177 9.330744 9.185171 9.089408 29 C 6.343471 11.372964 8.116896 8.445528 8.379006 30 C 5.031726 10.113144 6.916574 7.058697 7.007981 31 C 8.225625 13.629192 10.574155 10.612583 10.509749 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002724 6.055423 5.636490 2.759666 3.489515 34 H 4.813264 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258572 7.723243 5.253964 5.122580 38 H 4.416057 10.964384 8.859382 7.198943 7.078540 39 H 6.773701 12.964030 10.508471 9.478857 9.348937 40 H 7.177346 11.726776 8.241360 9.072966 9.020309 41 H 4.984250 9.441415 5.972329 6.624801 6.607623 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904150 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983342 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822904 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544871 3.908195 3.598612 5.629369 12.991933 17 C 5.266905 4.541337 4.596011 6.678350 13.789563 18 C 5.977003 4.774631 5.097618 6.925937 13.765793 19 C 5.936587 4.298352 4.645998 6.192455 12.976786 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883874 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844118 2.312913 7.792436 24 C 8.911353 8.073192 7.028857 1.348192 6.880465 25 C 10.334499 9.380525 8.392558 2.446184 5.404389 26 C 11.332028 10.549318 9.482376 3.731146 4.842262 27 C 12.651914 11.771660 10.750414 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216094 10.946122 10.139616 4.228816 3.520029 30 C 10.846042 9.624314 8.787633 2.840784 4.844834 31 C 14.470650 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602577 14.044962 34 H 4.345247 4.249981 3.708039 5.831785 13.223413 35 H 6.819033 5.675830 6.109612 7.846290 14.431932 36 H 6.330981 4.816758 4.216970 2.561369 9.748713 37 H 9.221614 8.922149 7.689554 3.348689 7.728854 38 H 11.177194 10.608871 9.457322 4.089599 5.640515 39 H 13.447111 12.675281 11.606799 5.838270 3.496379 40 H 12.713969 11.289613 10.589177 4.865101 3.502314 41 H 10.255444 8.880293 8.148327 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655374 23 C 8.877001 7.209605 5.656116 4.771184 5.907396 24 C 9.076759 7.634828 5.698008 4.821301 5.816435 25 C 10.440078 9.061157 7.016737 6.190188 7.090643 26 C 11.550544 10.032908 8.143150 7.334172 8.308098 27 C 12.817070 11.356743 9.378830 8.593873 9.504043 28 C 13.086505 11.800917 9.638318 8.875975 9.655148 29 C 12.122815 10.992616 8.711859 7.961545 8.634238 30 C 10.779087 9.621231 7.369353 6.586027 7.302411 31 C 14.461244 13.210608 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544331 3.783488 3.837949 2.805651 2.179403 35 H 6.139042 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701006 7.926675 6.569238 5.719339 6.871107 38 H 11.522351 9.867821 8.189766 7.385174 8.449934 39 H 13.682605 12.140170 10.260383 9.483566 10.437549 40 H 12.512344 11.531954 9.160530 8.449951 8.999859 41 H 10.077611 9.080761 6.732654 5.969641 6.562236 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143858 5.516282 4.321195 23 C 6.512953 7.711415 8.311472 7.842803 6.713989 24 C 6.612307 7.705742 8.076695 7.444525 6.350603 25 C 7.919041 8.924037 9.173557 8.481146 7.461415 26 C 9.048738 10.088809 10.430391 9.805594 8.779354 27 C 10.275353 11.253225 11.503355 10.835426 9.863215 28 C 10.512873 11.390697 11.470433 10.711316 9.816812 29 C 9.563079 10.378017 10.344481 9.516559 8.661263 30 C 8.235262 9.107340 9.142953 8.332720 7.410637 31 C 11.874680 12.704807 12.722641 11.944645 11.101132 32 H 5.080574 5.342143 5.606370 5.494552 5.187972 33 H 4.342703 5.493368 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577649 9.255137 8.855634 7.743024 38 H 9.095106 10.202202 10.681304 10.143338 9.077807 39 H 11.158330 12.159842 12.469853 11.843450 10.861271 40 H 9.973826 10.692081 10.518532 9.628865 8.861474 41 H 7.565667 8.370784 8.294158 7.412841 6.527036 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566185 4.981651 3.770207 2.428847 30 C 5.122522 4.178519 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680933 5.300455 6.650930 7.248804 8.696742 34 H 3.901322 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250808 8.982443 10.017711 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071017 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487497 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906557 6.133698 5.936095 7.128258 43 H 2.765435 3.474375 5.223354 5.385125 6.698594 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561571 13.811931 14.033679 13.027205 11.697745 33 H 9.555849 10.908429 11.468523 10.769624 9.398357 34 H 9.038773 10.321377 10.698952 9.861158 8.512348 35 H 11.270720 12.297677 12.211100 11.068550 9.921862 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230909 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339657 9.488962 9.597128 8.568684 7.281093 43 H 7.718116 8.967588 9.323446 8.503235 7.176469 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088310 5.278542 3.877395 0.000000 35 H 13.419804 6.261017 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863210 37 H 6.619142 10.759337 7.263587 7.076417 10.179762 38 H 4.588183 12.562396 9.287650 8.956613 11.550599 39 H 2.678195 14.696089 11.626632 11.137057 13.265657 40 H 2.681361 13.367237 11.395945 10.372166 11.184408 41 H 4.606064 10.951505 8.968739 7.955458 9.059525 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222617 0.000000 39 H 8.349008 4.673789 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119606 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109268 8.516266 10.423538 8.900883 43 H 3.316839 6.057363 7.686112 9.792428 9.029847 41 42 43 41 H 0.000000 42 H 6.538359 0.000000 43 H 6.659971 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698850684 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000043 -0.000025 0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3077. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3077. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.44D-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 0.000000159 -0.000000068 -0.000000135 2 9 -0.000000532 0.000000248 0.000000258 3 9 -0.000000290 0.000000119 0.000000073 4 8 -0.000000230 0.000000085 -0.000000154 5 1 -0.000000037 0.000000112 -0.000000057 6 7 -0.000000512 0.000000356 -0.000000302 7 7 -0.000000425 0.000000369 -0.000000282 8 7 -0.000000366 0.000000228 -0.000000254 9 7 0.000000186 -0.000000141 0.000000047 10 7 0.000000855 -0.000000569 0.000000344 11 6 -0.000000545 0.000000449 -0.000000336 12 6 -0.000000300 0.000000259 -0.000000430 13 6 -0.000000215 0.000000185 -0.000000220 14 6 -0.000000128 0.000000112 -0.000000051 15 6 -0.000000300 0.000000270 0.000000067 16 6 -0.000000394 0.000000189 0.000000068 17 6 -0.000000519 0.000000094 0.000000150 18 6 -0.000000542 0.000000219 0.000000266 19 6 -0.000000361 0.000000220 0.000000336 20 6 -0.000000398 0.000000136 0.000000079 21 6 -0.000000066 0.000000024 -0.000000002 22 6 0.000000088 0.000000006 -0.000000064 23 6 0.000000308 -0.000000142 -0.000000053 24 6 0.000000290 -0.000000159 -0.000000026 25 6 0.000000434 -0.000000277 0.000000096 26 6 0.000000568 -0.000000335 0.000000027 27 6 0.000000685 -0.000000417 0.000000136 28 6 0.000000654 -0.000000412 0.000000214 29 6 0.000000500 -0.000000353 0.000000219 30 6 0.000000401 -0.000000279 0.000000180 31 6 0.000000770 -0.000000543 0.000000199 32 1 -0.000000652 0.000000473 -0.000000317 33 1 -0.000000263 0.000000307 -0.000000408 34 1 -0.000000338 0.000000193 0.000000041 35 1 -0.000000629 0.000000229 0.000000373 36 1 -0.000000064 0.000000020 0.000000015 37 1 0.000000401 -0.000000187 -0.000000114 38 1 0.000000593 -0.000000303 -0.000000022 39 1 0.000000786 -0.000000449 0.000000070 40 1 0.000000495 -0.000000397 0.000000299 41 1 0.000000291 -0.000000237 0.000000192 42 1 -0.000000218 0.000000183 -0.000000201 43 1 -0.000000140 0.000000183 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000023 Search for a local minimum. Step number 136 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 136 DE= -3.18D-12 DEPred=-4.69D-12 R= 6.78D-01 Trust test= 6.78D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.36546702D-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= 8.59074046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004260 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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0.00000 0.00000 0.00007 0.00007 0.06747 D82 -3.07441 0.00000 0.00000 0.00007 0.00007 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.890377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324020 7.730574 2 9 0 -0.344254 7.440166 1.384534 3 9 0 2.915358 10.184019 4.809391 4 8 0 2.686181 5.923226 5.016098 5 1 0 1.735404 5.738940 4.989465 6 7 0 5.236107 6.059174 1.637515 7 7 0 4.965885 8.136655 2.516511 8 7 0 4.761266 7.181191 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174040 15.990753 11 6 0 5.245781 7.410724 1.445528 12 6 0 4.924330 5.954569 2.918375 13 6 0 4.394759 7.545816 4.820637 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114306 4.089122 16 6 0 1.182030 7.417230 3.178970 17 6 0 0.432389 8.130345 2.249845 18 6 0 0.407835 9.530795 2.237803 19 6 0 1.238047 10.189719 3.119850 20 6 0 2.024340 9.510131 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077584 6.425056 12.172562 27 6 0 0.734544 6.900028 13.431555 28 6 0 0.573809 8.280419 13.638678 29 6 0 0.762308 9.173456 12.570015 30 6 0 1.104869 8.688510 11.315134 31 6 0 0.219765 8.774270 14.936544 32 1 0 5.470912 7.871217 0.493522 33 1 0 4.804867 5.041982 3.483015 34 1 0 1.166297 6.335720 3.134647 35 1 0 -0.299554 10.040792 1.586732 36 1 0 2.528201 8.913196 6.597672 37 1 0 1.592148 4.604222 9.982734 38 1 0 1.201889 5.356307 12.037513 39 1 0 0.591765 6.210781 14.256200 40 1 0 0.638810 10.238798 12.729905 41 1 0 1.251164 9.371923 10.487404 42 1 0 4.648196 8.594785 4.955046 43 1 0 4.966105 6.936345 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857415 5.754265 5.697457 4.235024 4.857266 7 N 6.547932 5.473942 3.695086 4.042803 4.722345 8 N 5.319716 5.520251 3.771520 2.878515 3.681244 9 N 2.616287 7.703122 4.777766 4.227817 4.255529 10 N 9.385755 14.711369 11.616472 11.772659 11.665331 11 C 7.298887 5.590445 4.943442 4.638230 5.260903 12 C 5.576992 5.684861 5.049768 3.067693 3.808563 13 C 4.280502 5.854589 3.024709 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805273 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012791 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928569 8.468973 7.352169 7.245714 27 C 6.088151 12.107282 9.480626 8.693845 8.580136 28 C 6.798244 12.317180 9.330748 9.185171 9.089406 29 C 6.343470 11.372939 8.116905 8.445527 8.378994 30 C 5.031726 10.113117 6.916582 7.058696 7.007968 31 C 8.225624 13.629194 10.574159 10.612583 10.509747 32 H 8.349442 5.898801 5.523281 5.657128 6.222067 33 H 5.002714 6.055440 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964442 8.859375 7.198943 7.078561 39 H 6.773700 12.964078 10.508468 9.478858 9.348953 40 H 7.177345 11.726730 8.241372 9.072965 9.020291 41 H 4.984249 9.441360 5.972342 6.624799 6.607600 42 H 4.950598 6.245499 2.355760 3.315187 4.079386 43 H 3.904142 6.752723 3.907096 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363682 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558871 3.367586 2.991170 4.689112 12.124310 16 C 4.544880 3.908194 3.598615 5.629369 12.991934 17 C 5.266916 4.541336 4.596015 6.678351 13.789565 18 C 5.977015 4.774633 5.097622 6.925939 13.765797 19 C 5.936598 4.298355 4.646002 6.192457 12.976791 20 C 5.276633 3.572547 3.634060 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505341 8.025892 6.844111 2.312913 7.792433 24 C 8.911346 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380525 8.392554 2.446184 5.404388 26 C 11.332008 10.549302 9.482356 3.731144 4.842262 27 C 12.651897 11.771648 10.750397 4.874951 3.516312 28 C 13.065178 11.958830 11.054002 5.079760 2.596639 29 C 12.216103 10.946139 10.139629 4.228818 3.520029 30 C 10.846052 9.624331 8.787648 2.840786 4.844834 31 C 14.470646 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508766 33 H 2.150934 3.246083 2.139708 6.602571 14.044954 34 H 4.345254 4.249979 3.708042 5.831785 13.223412 35 H 6.819047 5.675832 6.109617 7.846292 14.431936 36 H 6.330984 4.816762 4.216973 2.561370 9.748716 37 H 9.221604 8.922144 7.689548 3.348689 7.728849 38 H 11.177159 10.608840 9.457287 4.089596 5.640516 39 H 13.447085 12.675260 11.606773 5.838268 3.496379 40 H 12.713989 11.289641 10.589202 4.865105 3.502314 41 H 10.255467 8.880325 8.148357 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015133 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302750 1.558043 0.000000 15 C 4.253930 3.828366 2.578791 1.575948 0.000000 16 C 4.418024 4.026424 3.610157 2.582516 1.401459 17 C 4.932903 5.035719 4.759310 3.858676 2.409051 18 C 5.341173 5.800974 5.148469 4.392152 2.816230 19 C 5.156365 5.618342 4.455079 3.860368 2.410280 20 C 4.620658 4.715807 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876994 7.209596 5.656111 4.771183 5.907399 24 C 9.076755 7.634821 5.698004 4.821300 5.816437 25 C 10.440075 9.061150 7.016734 6.190188 7.090645 26 C 11.550527 10.032886 8.143129 7.334169 8.308108 27 C 12.817057 11.356723 9.378813 8.593871 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122829 10.992625 8.711875 7.961548 8.634233 30 C 10.779101 9.621241 7.369370 6.586031 7.302404 31 C 14.461246 13.210603 11.012323 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406359 4.211953 34 H 4.544332 3.783498 3.837950 2.805651 2.179403 35 H 6.139050 6.764573 6.222509 5.475206 3.899590 36 H 6.015585 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926666 6.569234 5.719339 6.871109 38 H 11.522320 9.867784 8.189729 7.385168 8.449950 39 H 13.682582 12.140141 10.260357 9.483563 10.437562 40 H 12.512368 11.531974 9.160558 8.449957 8.999848 41 H 10.077638 9.080785 6.732689 5.969647 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397172 1.366956 0.000000 21 C 3.578599 4.719217 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048758 10.088836 10.430418 9.805612 8.779364 27 C 10.275371 11.253250 11.503380 10.835444 9.863225 28 C 10.512874 11.390701 11.470438 10.711321 9.816816 29 C 9.563065 10.377998 10.344464 9.516551 8.661260 30 C 8.235245 9.107318 9.142933 8.332710 7.410633 31 C 11.874682 12.704810 12.722646 11.944650 11.101136 32 H 5.080575 5.342147 5.606377 5.494560 5.187978 33 H 4.342717 5.493383 6.405769 6.273219 5.288771 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889671 4.887313 3.922914 2.705105 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095140 10.202248 10.681347 10.143367 9.077821 39 H 11.158358 12.159881 12.469891 11.843476 10.861284 40 H 9.973800 10.692046 10.518499 9.628845 8.861467 41 H 7.565633 8.370740 8.294115 7.412814 6.527024 42 H 4.068832 5.030592 5.122517 4.188183 2.935939 43 H 4.478336 5.719134 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122527 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920409 10.076460 11.420407 33 H 4.680933 5.300450 6.650918 7.248794 8.696732 34 H 3.901320 4.644149 6.322355 6.649231 8.022105 35 H 6.056276 7.133889 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076349 2.677294 2.150838 42 H 2.713228 3.906558 6.133696 5.936094 7.128258 43 H 2.765433 3.474370 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811919 14.033681 13.027220 11.697760 33 H 9.555824 10.908406 11.468514 10.769630 9.398364 34 H 9.038792 10.321394 10.698952 9.861141 8.512330 35 H 11.270752 12.297707 12.211106 11.068529 9.921839 36 H 6.274913 7.346565 7.334564 6.233377 4.932627 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339637 9.488946 9.597132 8.568707 7.281118 43 H 7.718082 8.967559 9.323441 8.503253 7.176490 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088309 5.278541 3.877410 0.000000 35 H 13.419809 6.261025 7.391826 4.274613 0.000000 36 H 8.653610 6.856086 5.465399 4.526665 5.863206 37 H 6.619137 10.759331 7.263576 7.076420 10.179768 38 H 4.588183 12.562367 9.287609 8.956647 11.550652 39 H 2.678195 14.696068 11.626600 11.137083 13.265702 40 H 2.681361 13.367263 11.395960 10.372137 11.184366 41 H 4.606064 10.951532 8.968760 7.955423 9.059474 42 H 10.921242 4.594084 3.848874 4.532201 6.157654 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119620 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516227 10.423511 8.900921 43 H 3.316837 6.057356 7.686055 9.792385 9.029881 41 42 43 41 H 0.000000 42 H 6.538406 0.000000 43 H 6.660016 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1696883064 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000059 0.000035 -0.000020 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2542 1390. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 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 0.000000151 -0.000000011 -0.000000152 2 9 -0.000000567 0.000000224 0.000000226 3 9 -0.000000379 0.000000100 -0.000000009 4 8 -0.000000030 0.000000167 -0.000000132 5 1 -0.000000250 0.000000077 -0.000000067 6 7 -0.000000451 0.000000394 -0.000000460 7 7 -0.000000495 0.000000321 -0.000000237 8 7 -0.000000282 0.000000282 -0.000000322 9 7 0.000000187 -0.000000082 -0.000000014 10 7 0.000000858 -0.000000592 0.000000286 11 6 -0.000000538 0.000000388 -0.000000282 12 6 -0.000000405 0.000000375 -0.000000314 13 6 -0.000000193 0.000000201 -0.000000208 14 6 -0.000000234 0.000000124 -0.000000098 15 6 -0.000000317 0.000000107 -0.000000009 16 6 -0.000000328 0.000000171 0.000000130 17 6 -0.000000453 0.000000291 0.000000258 18 6 -0.000000505 0.000000205 0.000000306 19 6 -0.000000529 0.000000127 0.000000177 20 6 -0.000000220 0.000000221 0.000000237 21 6 -0.000000041 0.000000064 -0.000000027 22 6 0.000000088 -0.000000071 -0.000000019 23 6 0.000000318 -0.000000190 -0.000000117 24 6 0.000000322 -0.000000155 0.000000080 25 6 0.000000421 -0.000000233 0.000000045 26 6 0.000000553 -0.000000322 0.000000096 27 6 0.000000658 -0.000000354 0.000000085 28 6 0.000000647 -0.000000436 0.000000179 29 6 0.000000524 -0.000000408 0.000000280 30 6 0.000000400 -0.000000261 0.000000179 31 6 0.000000787 -0.000000507 0.000000257 32 1 -0.000000647 0.000000455 -0.000000323 33 1 -0.000000264 0.000000250 -0.000000414 34 1 -0.000000340 0.000000163 0.000000009 35 1 -0.000000599 0.000000229 0.000000382 36 1 -0.000000081 0.000000011 0.000000062 37 1 0.000000393 -0.000000231 -0.000000083 38 1 0.000000577 -0.000000356 -0.000000043 39 1 0.000000775 -0.000000477 0.000000082 40 1 0.000000504 -0.000000366 0.000000298 41 1 0.000000313 -0.000000223 0.000000185 42 1 -0.000000240 0.000000185 -0.000000184 43 1 -0.000000092 0.000000145 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000023 Search for a local minimum. Step number 137 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 137 DE= 3.41D-11 DEPred=-8.89D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.00379862D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002852 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 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-3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00004 -0.00004 -3.08456 D80 0.05686 -0.00000 0.00000 -0.00004 -0.00004 0.05681 D81 0.06747 -0.00000 0.00000 -0.00005 -0.00005 0.06742 D82 -3.07434 -0.00000 0.00000 -0.00005 -0.00005 -3.07438 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.220972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344252 7.440140 1.384535 3 9 0 2.915342 10.184018 4.809389 4 8 0 2.686191 5.923224 5.016102 5 1 0 1.735415 5.738933 4.989468 6 7 0 5.236108 6.059193 1.637509 7 7 0 4.965882 8.136671 2.516512 8 7 0 4.761266 7.181204 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990752 11 6 0 5.245779 7.410744 1.445526 12 6 0 4.924333 5.954584 2.918369 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182033 7.417216 3.178972 17 6 0 0.432386 8.130325 2.249845 18 6 0 0.407824 9.530775 2.237802 19 6 0 1.238031 10.189705 3.119848 20 6 0 2.024329 9.510124 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372285 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077534 6.425053 12.172552 27 6 0 0.734494 6.900027 13.431545 28 6 0 0.573810 8.280422 13.638679 29 6 0 0.762358 9.173462 12.570026 30 6 0 1.104918 8.688514 11.315145 31 6 0 0.219766 8.774275 14.936544 32 1 0 5.470907 7.871240 0.493521 33 1 0 4.804872 5.041995 3.483006 34 1 0 1.166307 6.335706 3.134649 35 1 0 -0.299568 10.040767 1.586729 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982738 38 1 0 1.201796 5.356300 12.037494 39 1 0 0.591676 6.210777 14.256180 40 1 0 0.638899 10.238807 12.729924 41 1 0 1.251251 9.371929 10.487424 42 1 0 4.648192 8.594794 4.955047 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857421 5.754253 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255530 10 N 9.385756 14.711370 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576998 5.684849 5.049764 3.067694 3.808563 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928549 8.468975 7.352169 7.245707 27 C 6.088152 12.107264 9.480626 8.693845 8.580130 28 C 6.798244 12.317181 9.330746 9.185171 9.089408 29 C 6.343471 11.372958 8.116899 8.445528 8.379002 30 C 5.031726 10.113137 6.916577 7.058697 7.007977 31 C 8.225624 13.629195 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002721 6.055424 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227742 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964405 8.859380 7.198943 7.078547 39 H 6.773701 12.964048 10.508470 9.478857 9.348943 40 H 7.177346 11.726763 8.241364 9.072966 9.020303 41 H 4.984250 9.441399 5.972334 6.624800 6.607616 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544872 3.908194 3.598612 5.629370 12.991935 17 C 5.266905 4.541336 4.596011 6.678352 13.789565 18 C 5.977003 4.774631 5.097618 6.925939 13.765796 19 C 5.936588 4.298352 4.645998 6.192456 12.976789 20 C 5.276625 3.572544 3.634056 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025895 6.844116 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332022 10.549313 9.482370 3.731145 4.842262 27 C 12.651909 11.771655 10.750408 4.874951 3.516312 28 C 13.065181 11.958827 11.054003 5.079759 2.596639 29 C 12.216097 10.946126 10.139620 4.228817 3.520029 30 C 10.846045 9.624319 8.787638 2.840785 4.844833 31 C 14.470649 13.311249 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345247 4.249981 3.708039 5.831786 13.223414 35 H 6.819034 5.675829 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748714 37 H 9.221612 8.922147 7.689552 3.348689 7.728852 38 H 11.177183 10.608860 9.457311 4.089598 5.640515 39 H 13.447103 12.675273 11.606790 5.838269 3.496379 40 H 12.713975 11.289621 10.589185 4.865103 3.502314 41 H 10.255451 8.880303 8.148336 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550539 10.032901 8.143142 7.334171 8.308102 27 C 12.817066 11.356737 9.378823 8.593873 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122819 10.992619 8.711864 7.961546 8.634237 30 C 10.779091 9.621234 7.369358 6.586028 7.302410 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211945 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926673 6.569236 5.719339 6.871108 38 H 11.522341 9.867809 8.189753 7.385172 8.449940 39 H 13.682597 12.140161 10.260374 9.483565 10.437554 40 H 12.512351 11.531961 9.160539 8.449953 8.999856 41 H 10.077619 9.080769 6.732665 5.969643 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048746 10.088820 10.430401 9.805601 8.779358 27 C 10.275360 11.253235 11.503366 10.835434 9.863219 28 C 10.512874 11.390700 11.470437 10.711319 9.816814 29 C 9.563076 10.378012 10.344477 9.516558 8.661263 30 C 8.235258 9.107334 9.142948 8.332718 7.410636 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080573 5.342143 5.606370 5.494552 5.187972 33 H 4.342704 5.493369 6.405757 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095119 10.202219 10.681320 10.143349 9.077812 39 H 11.158341 12.159857 12.469868 11.843460 10.861276 40 H 9.973819 10.692072 10.518523 9.628860 8.861473 41 H 7.565657 8.370771 8.294146 7.412834 6.527033 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300454 6.650927 7.248801 8.696739 34 H 3.901322 4.644150 6.322354 6.649231 8.022106 35 H 6.056277 7.133890 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811926 14.033679 13.027209 11.697749 33 H 9.555842 10.908422 11.468521 10.769627 9.398360 34 H 9.038780 10.321384 10.698953 9.861154 8.512343 35 H 11.270733 12.297690 12.211105 11.068545 9.921857 36 H 6.274915 7.346565 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568690 7.281100 43 H 7.718105 8.967578 9.323444 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088311 5.278542 3.877396 0.000000 35 H 13.419808 6.261017 7.391813 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263584 7.076419 10.179766 38 H 4.588183 12.562386 9.287638 8.956626 11.550619 39 H 2.678195 14.696082 11.626623 11.137067 13.265675 40 H 2.681361 13.367245 11.395950 10.372158 11.184397 41 H 4.606064 10.951513 8.968747 7.955448 9.059511 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516252 10.423528 8.900894 43 H 3.316839 6.057360 7.686092 9.792413 9.029859 41 42 43 41 H 0.000000 42 H 6.538374 0.000000 43 H 6.659986 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698682934 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000040 -0.000024 0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2875. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2875. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 0.000000160 -0.000000070 -0.000000138 2 9 -0.000000533 0.000000246 0.000000259 3 9 -0.000000227 0.000000171 0.000000126 4 8 -0.000000220 0.000000096 -0.000000152 5 1 -0.000000050 0.000000103 -0.000000057 6 7 -0.000000498 0.000000383 -0.000000358 7 7 -0.000000431 0.000000322 -0.000000261 8 7 -0.000000364 0.000000271 -0.000000254 9 7 0.000000187 -0.000000120 0.000000048 10 7 0.000000857 -0.000000570 0.000000341 11 6 -0.000000544 0.000000433 -0.000000341 12 6 -0.000000310 0.000000283 -0.000000397 13 6 -0.000000222 0.000000173 -0.000000240 14 6 -0.000000126 0.000000146 -0.000000079 15 6 -0.000000303 0.000000176 0.000000065 16 6 -0.000000385 0.000000200 0.000000072 17 6 -0.000000492 0.000000172 0.000000174 18 6 -0.000000530 0.000000223 0.000000286 19 6 -0.000000433 0.000000177 0.000000255 20 6 -0.000000448 0.000000116 0.000000048 21 6 -0.000000058 0.000000016 -0.000000028 22 6 0.000000080 -0.000000010 -0.000000043 23 6 0.000000305 -0.000000154 -0.000000043 24 6 0.000000288 -0.000000172 -0.000000018 25 6 0.000000433 -0.000000279 0.000000096 26 6 0.000000567 -0.000000347 0.000000029 27 6 0.000000682 -0.000000419 0.000000128 28 6 0.000000650 -0.000000414 0.000000231 29 6 0.000000504 -0.000000349 0.000000221 30 6 0.000000407 -0.000000274 0.000000163 31 6 0.000000767 -0.000000536 0.000000212 32 1 -0.000000653 0.000000467 -0.000000310 33 1 -0.000000264 0.000000288 -0.000000402 34 1 -0.000000340 0.000000201 0.000000042 35 1 -0.000000608 0.000000212 0.000000394 36 1 -0.000000067 0.000000034 0.000000024 37 1 0.000000403 -0.000000182 -0.000000116 38 1 0.000000589 -0.000000302 -0.000000026 39 1 0.000000784 -0.000000455 0.000000070 40 1 0.000000498 -0.000000386 0.000000298 41 1 0.000000296 -0.000000236 0.000000190 42 1 -0.000000215 0.000000183 -0.000000197 43 1 -0.000000136 0.000000180 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000016 Search for a local minimum. Step number 138 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 138 DE= 2.73D-12 DEPred=-4.22D-12 R=-6.46D-01 Trust test=-6.46D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.77253196D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002681 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 0.06747 D82 -3.07438 0.00000 0.00000 0.00004 0.00004 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.590579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324020 7.730575 2 9 0 -0.344253 7.440164 1.384533 3 9 0 2.915357 10.184018 4.809391 4 8 0 2.686181 5.923226 5.016099 5 1 0 1.735405 5.738940 4.989465 6 7 0 5.236106 6.059176 1.637514 7 7 0 4.965885 8.136656 2.516512 8 7 0 4.761266 7.181192 3.467746 9 7 0 1.865142 7.709363 8.759097 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410726 1.445528 12 6 0 4.924329 5.954570 2.918374 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417229 3.178970 17 6 0 0.432389 8.130343 2.249844 18 6 0 0.407835 9.530794 2.237803 19 6 0 1.238047 10.189717 3.119849 20 6 0 2.024340 9.510131 4.007809 21 6 0 2.527476 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077581 6.425056 12.172562 27 6 0 0.734541 6.900029 13.431555 28 6 0 0.573809 8.280419 13.638679 29 6 0 0.762311 9.173457 12.570015 30 6 0 1.104872 8.688510 11.315135 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470912 7.871220 0.493522 33 1 0 4.804866 5.041983 3.483013 34 1 0 1.166298 6.335719 3.134647 35 1 0 -0.299553 10.040790 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592149 4.604222 9.982734 38 1 0 1.201883 5.356306 12.037512 39 1 0 0.591760 6.210781 14.256199 40 1 0 0.638815 10.238799 12.729906 41 1 0 1.251169 9.371923 10.487405 42 1 0 4.648196 8.594785 4.955047 43 1 0 4.966105 6.936344 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754262 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695085 4.042804 4.722346 8 N 5.319716 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616471 11.772659 11.665331 11 C 7.298888 5.590444 4.943440 4.638231 5.260904 12 C 5.576993 5.684858 5.049767 3.067693 3.808564 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012792 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928569 8.468973 7.352169 7.245713 27 C 6.088151 12.107282 9.480626 8.693845 8.580136 28 C 6.798244 12.317181 9.330748 9.185171 9.089407 29 C 6.343470 11.372941 8.116904 8.445527 8.378995 30 C 5.031726 10.113119 6.916582 7.058696 7.007969 31 C 8.225624 13.629195 10.574159 10.612582 10.509747 32 H 8.349443 5.898800 5.523280 5.657129 6.222069 33 H 5.002715 6.055437 5.636493 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723243 5.253965 5.122581 38 H 4.416056 10.964441 8.859375 7.198943 7.078560 39 H 6.773700 12.964077 10.508468 9.478858 9.348952 40 H 7.177345 11.726733 8.241371 9.072965 9.020292 41 H 4.984249 9.441363 5.972341 6.624799 6.607601 42 H 4.950598 6.245500 2.355761 3.315187 4.079387 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689112 12.124310 16 C 4.544879 3.908194 3.598614 5.629370 12.991935 17 C 5.266914 4.541336 4.596014 6.678352 13.789566 18 C 5.977012 4.774632 5.097621 6.925939 13.765798 19 C 5.936596 4.298354 4.646001 6.192457 12.976792 20 C 5.276631 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505342 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404388 26 C 11.332009 10.549303 9.482357 3.731144 4.842262 27 C 12.651898 11.771648 10.750398 4.874951 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216103 10.946137 10.139629 4.228818 3.520029 30 C 10.846052 9.624330 8.787647 2.840786 4.844833 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345253 4.249979 3.708041 5.831786 13.223413 35 H 6.819044 5.675831 6.109616 7.846292 14.431937 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922145 7.689548 3.348689 7.728850 38 H 11.177162 10.608841 9.457289 4.089596 5.640516 39 H 13.447087 12.675260 11.606774 5.838268 3.496379 40 H 12.713988 11.289639 10.589200 4.865105 3.502314 41 H 10.255466 8.880323 8.148355 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015132 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026422 3.610156 2.582516 1.401459 17 C 4.932901 5.035717 4.759309 3.858676 2.409051 18 C 5.341171 5.800971 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656111 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816438 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550528 10.032887 8.143130 7.334170 8.308108 27 C 12.817057 11.356725 9.378813 8.593871 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122828 10.992625 8.711874 7.961548 8.634233 30 C 10.779100 9.621241 7.369369 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139048 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926667 6.569234 5.719339 6.871110 38 H 11.522321 9.867786 8.189731 7.385168 8.449950 39 H 13.682583 12.140143 10.260357 9.483563 10.437562 40 H 12.512367 11.531973 9.160556 8.449957 8.999848 41 H 10.077637 9.080784 6.732687 5.969646 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711422 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048758 10.088836 10.430417 9.805612 8.779363 27 C 10.275371 11.253250 11.503380 10.835444 9.863224 28 C 10.512875 11.390701 11.470438 10.711321 9.816816 29 C 9.563066 10.377999 10.344465 9.516551 8.661261 30 C 8.235247 9.107320 9.142935 8.332710 7.410633 31 C 11.874682 12.704811 12.722647 11.944650 11.101136 32 H 5.080574 5.342145 5.606375 5.494558 5.187976 33 H 4.342714 5.493380 6.405767 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095140 10.202248 10.681347 10.143367 9.077820 39 H 11.158357 12.159880 12.469890 11.843475 10.861284 40 H 9.973802 10.692048 10.518501 9.628846 8.861468 41 H 7.565635 8.370742 8.294118 7.412816 6.527025 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650920 7.248796 8.696733 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250815 8.982449 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474371 5.223346 5.385117 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033681 13.027219 11.697759 33 H 9.555826 10.908408 11.468516 10.769630 9.398364 34 H 9.038792 10.321394 10.698952 9.861143 8.512331 35 H 11.270752 12.297707 12.211106 11.068530 9.921840 36 H 6.274913 7.346564 7.334564 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339637 9.488946 9.597131 8.568705 7.281116 43 H 7.718084 8.967561 9.323441 8.503253 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088310 5.278541 3.877407 0.000000 35 H 13.419810 6.261023 7.391824 4.274613 0.000000 36 H 8.653610 6.856085 5.465400 4.526666 5.863207 37 H 6.619137 10.759332 7.263578 7.076421 10.179769 38 H 4.588183 12.562368 9.287612 8.956647 11.550651 39 H 2.678195 14.696069 11.626602 11.137083 13.265702 40 H 2.681361 13.367261 11.395960 10.372139 11.184369 41 H 4.606064 10.951531 8.968759 7.955425 9.059477 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516228 10.423511 8.900918 43 H 3.316838 6.057356 7.686057 9.792387 9.029880 41 42 43 41 H 0.000000 42 H 6.538404 0.000000 43 H 6.660014 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697206622 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000038 0.000022 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3262. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3262. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2927 229. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 0.000000149 -0.000000020 -0.000000135 2 9 -0.000000563 0.000000220 0.000000227 3 9 -0.000000299 0.000000155 0.000000064 4 8 -0.000000062 0.000000158 -0.000000138 5 1 -0.000000216 0.000000080 -0.000000065 6 7 -0.000000452 0.000000422 -0.000000476 7 7 -0.000000486 0.000000301 -0.000000218 8 7 -0.000000300 0.000000316 -0.000000315 9 7 0.000000184 -0.000000084 0.000000004 10 7 0.000000863 -0.000000591 0.000000287 11 6 -0.000000538 0.000000370 -0.000000300 12 6 -0.000000393 0.000000358 -0.000000304 13 6 -0.000000198 0.000000189 -0.000000232 14 6 -0.000000210 0.000000134 -0.000000108 15 6 -0.000000303 0.000000060 0.000000021 16 6 -0.000000342 0.000000175 0.000000112 17 6 -0.000000449 0.000000310 0.000000256 18 6 -0.000000514 0.000000201 0.000000303 19 6 -0.000000545 0.000000147 0.000000155 20 6 -0.000000303 0.000000177 0.000000165 21 6 -0.000000042 0.000000047 -0.000000034 22 6 0.000000083 -0.000000070 -0.000000010 23 6 0.000000317 -0.000000175 -0.000000102 24 6 0.000000323 -0.000000182 0.000000049 25 6 0.000000421 -0.000000245 0.000000056 26 6 0.000000554 -0.000000328 0.000000075 27 6 0.000000659 -0.000000380 0.000000088 28 6 0.000000648 -0.000000440 0.000000188 29 6 0.000000528 -0.000000387 0.000000261 30 6 0.000000408 -0.000000270 0.000000167 31 6 0.000000773 -0.000000501 0.000000279 32 1 -0.000000650 0.000000457 -0.000000314 33 1 -0.000000265 0.000000246 -0.000000408 34 1 -0.000000340 0.000000174 0.000000018 35 1 -0.000000590 0.000000218 0.000000395 36 1 -0.000000079 0.000000028 0.000000057 37 1 0.000000396 -0.000000207 -0.000000099 38 1 0.000000575 -0.000000340 -0.000000039 39 1 0.000000772 -0.000000473 0.000000082 40 1 0.000000506 -0.000000363 0.000000301 41 1 0.000000313 -0.000000224 0.000000189 42 1 -0.000000235 0.000000186 -0.000000185 43 1 -0.000000100 0.000000151 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 Search for a local minimum. Step number 139 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 139 DE= 6.37D-12 DEPred=-3.59D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.34808428D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003669 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00006 -0.00006 -3.08458 D80 0.05685 -0.00000 0.00000 -0.00006 -0.00006 0.05680 D81 0.06747 -0.00000 0.00000 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0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.607991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176984 5.324019 7.730579 2 9 0 -0.344253 7.440132 1.384538 3 9 0 2.915337 10.184018 4.809388 4 8 0 2.686195 5.923223 5.016103 5 1 0 1.735420 5.738931 4.989469 6 7 0 5.236109 6.059199 1.637507 7 7 0 4.965880 8.136676 2.516511 8 7 0 4.761267 7.181208 3.467743 9 7 0 1.865145 7.709362 8.759099 10 7 0 -0.067843 9.174048 15.990751 11 6 0 5.245778 7.410750 1.445525 12 6 0 4.924335 5.954588 2.918367 13 6 0 4.394761 7.545827 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417211 3.178973 17 6 0 0.432384 8.130319 2.249847 18 6 0 0.407819 9.530769 2.237804 19 6 0 1.238025 10.189700 3.119848 20 6 0 2.024325 9.510122 4.007809 21 6 0 2.527479 7.837070 6.468331 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745910 5.482401 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077516 6.425052 12.172548 27 6 0 0.734476 6.900027 13.431541 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762375 9.173464 12.570029 30 6 0 1.104935 8.688516 11.315149 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871247 0.493520 33 1 0 4.804876 5.041999 3.483004 34 1 0 1.166310 6.335702 3.134651 35 1 0 -0.299575 10.040758 1.586731 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592167 4.604220 9.982739 38 1 0 1.201763 5.356298 12.037488 39 1 0 0.591645 6.210776 14.256173 40 1 0 0.638929 10.238810 12.729930 41 1 0 1.251281 9.371931 10.487430 42 1 0 4.648191 8.594797 4.955047 43 1 0 4.966113 6.936357 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602546 0.968838 0.000000 6 N 6.857424 5.754251 5.697451 4.235028 4.857267 7 N 6.547937 5.473943 3.695081 4.042808 4.722348 8 N 5.319722 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298894 5.590440 4.943435 4.638236 5.260906 12 C 5.577000 5.684847 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928540 8.468975 7.352169 7.245704 27 C 6.088152 12.107256 9.480626 8.693845 8.580128 28 C 6.798245 12.317179 9.330744 9.185171 9.089408 29 C 6.343471 11.372963 8.116897 8.445528 8.379005 30 C 5.031726 10.113142 6.916575 7.058697 7.007980 31 C 8.225625 13.629194 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523273 5.657133 6.222072 33 H 5.002724 6.055422 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122581 38 H 4.416057 10.964391 8.859382 7.198943 7.078542 39 H 6.773701 12.964036 10.508470 9.478857 9.348939 40 H 7.177346 11.726772 8.241361 9.072966 9.020307 41 H 4.984250 9.441410 5.972330 6.624800 6.607621 42 H 4.950600 6.245501 2.355764 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546309 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421153 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991166 4.689111 12.124308 16 C 4.544871 3.908194 3.598611 5.629369 12.991934 17 C 5.266903 4.541336 4.596010 6.678350 13.789563 18 C 5.977001 4.774630 5.097617 6.925938 13.765794 19 C 5.936586 4.298352 4.645997 6.192455 12.976787 20 C 5.276623 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844118 2.312913 7.792435 24 C 8.911353 8.073191 7.028857 1.348192 6.880465 25 C 10.334499 9.380525 8.392558 2.446184 5.404389 26 C 11.332027 10.549317 9.482375 3.731146 4.842262 27 C 12.651913 11.771659 10.750413 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946123 10.139617 4.228816 3.520029 30 C 10.846043 9.624315 8.787634 2.840784 4.844833 31 C 14.470650 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602577 14.044963 34 H 4.345246 4.249981 3.708039 5.831786 13.223414 35 H 6.819032 5.675829 6.109612 7.846290 14.431933 36 H 6.330981 4.816758 4.216970 2.561369 9.748713 37 H 9.221614 8.922149 7.689554 3.348689 7.728854 38 H 11.177191 10.608867 9.457319 4.089599 5.640515 39 H 13.447110 12.675279 11.606796 5.838270 3.496379 40 H 12.713971 11.289615 10.589179 4.865102 3.502314 41 H 10.255446 8.880295 8.148330 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026413 3.610155 2.582516 1.401459 17 C 4.932897 5.035707 4.759309 3.858676 2.409051 18 C 5.341164 5.800961 5.148469 4.392152 2.816230 19 C 5.156356 5.618331 4.455079 3.860368 2.410280 20 C 4.620651 4.715798 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877001 7.209605 5.656116 4.771184 5.907397 24 C 9.076758 7.634828 5.698007 4.821300 5.816436 25 C 10.440077 9.061157 7.016736 6.190188 7.090644 26 C 11.550543 10.032906 8.143148 7.334172 8.308099 27 C 12.817069 11.356742 9.378828 8.593873 9.504044 28 C 13.086505 11.800917 9.638317 8.875975 9.655148 29 C 12.122816 10.992617 8.711861 7.961545 8.634238 30 C 10.779088 9.621232 7.369354 6.586027 7.302411 31 C 14.461244 13.210608 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544330 3.783488 3.837948 2.805651 2.179403 35 H 6.139041 6.764560 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701006 7.926675 6.569238 5.719339 6.871108 38 H 11.522348 9.867819 8.189763 7.385174 8.449936 39 H 13.682603 12.140168 10.260381 9.483566 10.437550 40 H 12.512345 11.531956 9.160533 8.449952 8.999858 41 H 10.077613 9.080763 6.732657 5.969641 6.562234 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048740 10.088812 10.430394 9.805596 8.779355 27 C 10.275356 11.253229 11.503359 10.835429 9.863216 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563078 10.378015 10.344480 9.516559 8.661263 30 C 8.235261 9.107338 9.142951 8.332720 7.410637 31 C 11.874681 12.704808 12.722643 11.944645 11.101132 32 H 5.080573 5.342143 5.606369 5.494551 5.187971 33 H 4.342702 5.493367 6.405755 6.273208 5.288762 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577650 9.255138 8.855635 7.743024 38 H 9.095111 10.202208 10.681309 10.143342 9.077808 39 H 11.158334 12.159847 12.469858 11.843453 10.861272 40 H 9.973824 10.692079 10.518529 9.628863 8.861474 41 H 7.565664 8.370781 8.294154 7.412839 6.527035 42 H 4.068833 5.030594 5.122520 4.188186 2.935942 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770208 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076463 11.420408 33 H 4.680934 5.300455 6.650930 7.248804 8.696742 34 H 3.901322 4.644149 6.322353 6.649231 8.022105 35 H 6.056277 7.133889 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128257 43 H 2.765435 3.474375 5.223353 5.385125 6.698594 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561570 13.811929 14.033679 13.027205 11.697746 33 H 9.555848 10.908428 11.468524 10.769626 9.398359 34 H 9.038775 10.321380 10.698953 9.861157 8.512347 35 H 11.270725 12.297681 12.211102 11.068548 9.921861 36 H 6.274915 7.346566 7.334561 6.233370 4.932620 37 H 2.894056 4.230910 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488960 9.597128 8.568686 7.281095 43 H 7.718113 8.967586 9.323446 8.503238 7.176472 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088311 5.278542 3.877394 0.000000 35 H 13.419805 6.261016 7.391811 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863210 37 H 6.619141 10.759338 7.263588 7.076418 10.179763 38 H 4.588183 12.562393 9.287648 8.956617 11.550606 39 H 2.678195 14.696087 11.626631 11.137060 13.265662 40 H 2.681361 13.367239 11.395947 10.372163 11.184404 41 H 4.606064 10.951507 8.968742 7.955455 9.059521 42 H 10.921237 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119607 4.806452 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516261 10.423535 8.900886 43 H 3.316839 6.057362 7.686106 9.792424 9.029851 41 42 43 41 H 0.000000 42 H 6.538363 0.000000 43 H 6.659976 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1699069737 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000051 -0.000030 0.000017 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3216. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2380 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3216. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2871 1385. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.17D-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 0.000000154 -0.000000079 -0.000000111 2 9 -0.000000528 0.000000246 0.000000262 3 9 -0.000000205 0.000000185 0.000000148 4 8 -0.000000228 0.000000085 -0.000000159 5 1 -0.000000037 0.000000110 -0.000000056 6 7 -0.000000502 0.000000388 -0.000000345 7 7 -0.000000424 0.000000335 -0.000000255 8 7 -0.000000374 0.000000274 -0.000000251 9 7 0.000000176 -0.000000140 0.000000084 10 7 0.000000861 -0.000000572 0.000000334 11 6 -0.000000544 0.000000421 -0.000000350 12 6 -0.000000302 0.000000262 -0.000000408 13 6 -0.000000219 0.000000172 -0.000000247 14 6 -0.000000113 0.000000126 -0.000000081 15 6 -0.000000283 0.000000178 0.000000097 16 6 -0.000000407 0.000000190 0.000000046 17 6 -0.000000506 0.000000149 0.000000158 18 6 -0.000000544 0.000000210 0.000000272 19 6 -0.000000413 0.000000223 0.000000279 20 6 -0.000000470 0.000000111 0.000000019 21 6 -0.000000061 0.000000011 -0.000000023 22 6 0.000000076 -0.000000012 -0.000000029 23 6 0.000000305 -0.000000119 -0.000000039 24 6 0.000000294 -0.000000193 -0.000000050 25 6 0.000000434 -0.000000292 0.000000098 26 6 0.000000572 -0.000000340 -0.000000005 27 6 0.000000689 -0.000000469 0.000000118 28 6 0.000000656 -0.000000422 0.000000215 29 6 0.000000512 -0.000000318 0.000000180 30 6 0.000000414 -0.000000298 0.000000154 31 6 0.000000744 -0.000000512 0.000000279 32 1 -0.000000654 0.000000471 -0.000000309 33 1 -0.000000264 0.000000294 -0.000000402 34 1 -0.000000337 0.000000199 0.000000047 35 1 -0.000000613 0.000000216 0.000000391 36 1 -0.000000065 0.000000049 0.000000019 37 1 0.000000407 -0.000000156 -0.000000135 38 1 0.000000587 -0.000000287 -0.000000019 39 1 0.000000780 -0.000000452 0.000000079 40 1 0.000000496 -0.000000380 0.000000305 41 1 0.000000294 -0.000000236 0.000000197 42 1 -0.000000215 0.000000190 -0.000000197 43 1 -0.000000141 0.000000182 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000020 Search for a local minimum. Step number 140 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 140 DE= -3.23D-11 DEPred=-6.61D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.47107326D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002417 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39158 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 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-3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08458 0.00000 0.00000 0.00004 0.00004 -3.08454 D80 0.05680 0.00000 0.00000 0.00004 0.00004 0.05683 D81 0.06741 0.00000 0.00000 0.00004 0.00004 0.06745 D82 -3.07440 0.00000 0.00000 0.00004 0.00004 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.046725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176975 5.324019 7.730576 2 9 0 -0.344254 7.440154 1.384536 3 9 0 2.915351 10.184019 4.809390 4 8 0 2.686187 5.923225 5.016100 5 1 0 1.735411 5.738937 4.989467 6 7 0 5.236108 6.059182 1.637512 7 7 0 4.965883 8.136662 2.516510 8 7 0 4.761267 7.181197 3.467744 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067845 9.174043 15.990752 11 6 0 5.245780 7.410733 1.445526 12 6 0 4.924333 5.954576 2.918372 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881730 7.326968 5.121204 15 6 0 1.988128 8.114302 4.089123 16 6 0 1.182031 7.417223 3.178972 17 6 0 0.432387 8.130336 2.249846 18 6 0 0.407829 9.530786 2.237805 19 6 0 1.238039 10.189712 3.119850 20 6 0 2.024335 9.510128 4.007810 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077558 6.425055 12.172557 27 6 0 0.734518 6.900028 13.431550 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762332 9.173459 12.570020 30 6 0 1.104893 8.688512 11.315139 31 6 0 0.219765 8.774273 14.936544 32 1 0 5.470908 7.871227 0.493520 33 1 0 4.804872 5.041988 3.483011 34 1 0 1.166302 6.335714 3.134649 35 1 0 -0.299563 10.040780 1.586733 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592155 4.604221 9.982735 38 1 0 1.201842 5.356303 12.037503 39 1 0 0.591720 6.210779 14.256190 40 1 0 0.638854 10.238802 12.729914 41 1 0 1.251207 9.371926 10.487413 42 1 0 4.648195 8.594790 4.955046 43 1 0 4.966109 6.936350 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754262 5.697455 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722346 8 N 5.319718 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711367 11.616470 11.772659 11.665332 11 C 7.298889 5.590444 4.943440 4.638232 5.260904 12 C 5.576995 5.684857 5.049767 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928557 8.468974 7.352169 7.245710 27 C 6.088151 12.107271 9.480626 8.693846 8.580133 28 C 6.798244 12.317178 9.330747 9.185171 9.089407 29 C 6.343470 11.372947 8.116902 8.445528 8.378998 30 C 5.031726 10.113125 6.916579 7.058697 7.007973 31 C 8.225624 13.629193 10.574157 10.612583 10.509747 32 H 8.349445 5.898800 5.523279 5.657129 6.222068 33 H 5.002718 6.055435 5.636493 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258576 7.723243 5.253965 5.122581 38 H 4.416056 10.964422 8.859378 7.198944 7.078554 39 H 6.773700 12.964061 10.508469 9.478858 9.348948 40 H 7.177346 11.726744 8.241368 9.072966 9.020297 41 H 4.984250 9.441377 5.972337 6.624800 6.607608 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752722 3.907097 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689111 12.124309 16 C 4.544878 3.908194 3.598614 5.629369 12.991933 17 C 5.266913 4.541336 4.596014 6.678350 13.789563 18 C 5.977012 4.774632 5.097621 6.925937 13.765794 19 C 5.936595 4.298355 4.646001 6.192455 12.976788 20 C 5.276630 3.572546 3.634059 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332015 10.549308 9.482364 3.731145 4.842262 27 C 12.651903 11.771652 10.750403 4.874951 3.516312 28 C 13.065180 11.958829 11.054003 5.079760 2.596639 29 C 12.216100 10.946133 10.139625 4.228817 3.520029 30 C 10.846049 9.624326 8.787643 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602574 14.044957 34 H 4.345252 4.249980 3.708041 5.831785 13.223412 35 H 6.819043 5.675831 6.109616 7.846290 14.431933 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177171 10.608850 9.457299 4.089597 5.640516 39 H 13.447094 12.675267 11.606782 5.838269 3.496379 40 H 12.713982 11.289632 10.589194 4.865104 3.502314 41 H 10.255459 8.880314 8.148347 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015131 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026422 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759310 3.858676 2.409051 18 C 5.341171 5.800971 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860368 2.410280 20 C 4.620656 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576967 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550533 10.032894 8.143137 7.334171 8.308104 27 C 12.817061 11.356730 9.378819 8.593872 9.504049 28 C 13.086506 11.800914 9.638317 8.875975 9.655149 29 C 12.122824 10.992622 8.711870 7.961547 8.634234 30 C 10.779097 9.621238 7.369364 6.586029 7.302406 31 C 14.461246 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079771 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687513 37 H 9.701001 7.926670 6.569236 5.719339 6.871108 38 H 11.522331 9.867797 8.189742 7.385170 8.449944 39 H 13.682590 12.140151 10.260366 9.483564 10.437557 40 H 12.512360 11.531967 9.160549 8.449955 8.999851 41 H 10.077629 9.080777 6.732677 5.969645 6.562224 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719217 5.025826 4.290674 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461417 26 C 9.048751 10.088826 10.430408 9.805605 8.779360 27 C 10.275364 11.253241 11.503371 10.835437 9.863221 28 C 10.512873 11.390699 11.470435 10.711318 9.816814 29 C 9.563069 10.378003 10.344468 9.516552 8.661261 30 C 8.235250 9.107325 9.142939 8.332712 7.410634 31 C 11.874680 12.704808 12.722643 11.944647 11.101134 32 H 5.080574 5.342145 5.606375 5.494557 5.187976 33 H 4.342713 5.493379 6.405766 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095129 10.202232 10.681332 10.143357 9.077816 39 H 11.158348 12.159867 12.469877 11.843466 10.861279 40 H 9.973808 10.692057 10.518508 9.628850 8.861469 41 H 7.565644 8.370754 8.294128 7.412822 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250812 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936094 7.128259 43 H 2.765434 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561562 13.811923 14.033681 13.027215 11.697755 33 H 9.555833 10.908414 11.468518 10.769628 9.398362 34 H 9.038785 10.321388 10.698951 9.861146 8.512335 35 H 11.270740 12.297696 12.211102 11.068534 9.921845 36 H 6.274914 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339644 9.488952 9.597131 8.568700 7.281110 43 H 7.718094 8.967570 9.323443 8.503248 7.176483 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088309 5.278541 3.877406 0.000000 35 H 13.419805 6.261023 7.391823 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619139 10.759333 7.263581 7.076419 10.179765 38 H 4.588183 12.562377 9.287624 8.956636 11.550633 39 H 2.678195 14.696075 11.626612 11.137074 13.265686 40 H 2.681361 13.367254 11.395955 10.372146 11.184378 41 H 4.606064 10.951523 8.968753 7.955434 9.059490 42 H 10.921241 4.594084 3.848874 4.532202 6.157656 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516240 10.423520 8.900908 43 H 3.316838 6.057359 7.686074 9.792400 9.029870 41 42 43 41 H 0.000000 42 H 6.538391 0.000000 43 H 6.660001 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697463386 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000034 0.000020 -0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 0.000000144 -0.000000026 -0.000000113 2 9 -0.000000563 0.000000220 0.000000225 3 9 -0.000000347 0.000000115 0.000000023 4 8 -0.000000067 0.000000144 -0.000000142 5 1 -0.000000208 0.000000088 -0.000000065 6 7 -0.000000466 0.000000403 -0.000000416 7 7 -0.000000477 0.000000356 -0.000000245 8 7 -0.000000304 0.000000273 -0.000000308 9 7 0.000000173 -0.000000114 0.000000040 10 7 0.000000861 -0.000000590 0.000000290 11 6 -0.000000539 0.000000373 -0.000000299 12 6 -0.000000380 0.000000326 -0.000000350 13 6 -0.000000197 0.000000200 -0.000000209 14 6 -0.000000210 0.000000099 -0.000000097 15 6 -0.000000289 0.000000138 0.000000037 16 6 -0.000000353 0.000000159 0.000000103 17 6 -0.000000481 0.000000232 0.000000226 18 6 -0.000000529 0.000000195 0.000000278 19 6 -0.000000475 0.000000206 0.000000235 20 6 -0.000000263 0.000000195 0.000000186 21 6 -0.000000046 0.000000055 -0.000000018 22 6 0.000000087 -0.000000066 -0.000000017 23 6 0.000000317 -0.000000140 -0.000000105 24 6 0.000000327 -0.000000188 0.000000030 25 6 0.000000423 -0.000000254 0.000000055 26 6 0.000000561 -0.000000312 0.000000046 27 6 0.000000669 -0.000000416 0.000000078 28 6 0.000000654 -0.000000442 0.000000167 29 6 0.000000530 -0.000000369 0.000000228 30 6 0.000000407 -0.000000295 0.000000170 31 6 0.000000763 -0.000000489 0.000000313 32 1 -0.000000649 0.000000462 -0.000000318 33 1 -0.000000263 0.000000266 -0.000000414 34 1 -0.000000338 0.000000163 0.000000019 35 1 -0.000000613 0.000000236 0.000000373 36 1 -0.000000077 0.000000027 0.000000051 37 1 0.000000399 -0.000000190 -0.000000113 38 1 0.000000576 -0.000000328 -0.000000030 39 1 0.000000772 -0.000000469 0.000000090 40 1 0.000000502 -0.000000365 0.000000307 41 1 0.000000308 -0.000000225 0.000000196 42 1 -0.000000237 0.000000193 -0.000000188 43 1 -0.000000102 0.000000152 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000014 Search for a local minimum. Step number 141 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 141 DE= 8.19D-12 DEPred=-3.05D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.72893873D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002238 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 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2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 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0.06741 D82 -3.07436 -0.00000 0.00000 -0.00004 -0.00004 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.510132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344254 7.440134 1.384538 3 9 0 2.915338 10.184018 4.809388 4 8 0 2.686195 5.923224 5.016102 5 1 0 1.735420 5.738931 4.989469 6 7 0 5.236110 6.059197 1.637508 7 7 0 4.965880 8.136674 2.516511 8 7 0 4.761267 7.181207 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410748 1.445525 12 6 0 4.924335 5.954587 2.918369 13 6 0 4.394761 7.545827 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182032 7.417212 3.178973 17 6 0 0.432384 8.130320 2.249847 18 6 0 0.407819 9.530770 2.237804 19 6 0 1.238026 10.189702 3.119849 20 6 0 2.024326 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183985 7.111989 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077519 6.425053 12.172549 27 6 0 0.734479 6.900027 13.431541 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762372 9.173463 12.570028 30 6 0 1.104932 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871244 0.493520 33 1 0 4.804877 5.041998 3.483006 34 1 0 1.166309 6.335703 3.134651 35 1 0 -0.299575 10.040760 1.586732 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592166 4.604220 9.982738 38 1 0 1.201769 5.356298 12.037488 39 1 0 0.591650 6.210776 14.256174 40 1 0 0.638924 10.238809 12.729929 41 1 0 1.251276 9.371931 10.487429 42 1 0 4.648191 8.594797 4.955046 43 1 0 4.966113 6.936358 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857422 5.754254 5.697452 4.235027 4.857267 7 N 6.547937 5.473943 3.695081 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616467 11.772659 11.665333 11 C 7.298893 5.590442 4.943436 4.638235 5.260906 12 C 5.576999 5.684850 5.049764 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115093 4.195606 3.862923 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390329 24 C 2.575649 8.616445 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928541 8.468975 7.352169 7.245704 27 C 6.088152 12.107256 9.480626 8.693845 8.580128 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372961 8.116897 8.445528 8.379004 30 C 5.031726 10.113140 6.916575 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523275 5.657132 6.222071 33 H 5.002723 6.055425 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964392 8.859381 7.198943 7.078543 39 H 6.773701 12.964037 10.508470 9.478857 9.348940 40 H 7.177346 11.726769 8.241361 9.072966 9.020306 41 H 4.984250 9.441407 5.972331 6.624801 6.607620 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544872 3.908195 3.598612 5.629369 12.991933 17 C 5.266906 4.541337 4.596011 6.678350 13.789563 18 C 5.977004 4.774631 5.097618 6.925937 13.765794 19 C 5.936588 4.298353 4.645998 6.192455 12.976787 20 C 5.276625 3.572544 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025897 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332025 10.549316 9.482374 3.731146 4.842262 27 C 12.651912 11.771658 10.750412 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216095 10.946124 10.139618 4.228816 3.520029 30 C 10.846043 9.624317 8.787635 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345247 4.249981 3.708039 5.831785 13.223413 35 H 6.819035 5.675830 6.109613 7.846290 14.431932 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221613 8.922148 7.689553 3.348689 7.728853 38 H 11.177189 10.608866 9.457318 4.089599 5.640515 39 H 13.447108 12.675278 11.606795 5.838270 3.496379 40 H 12.713972 11.289617 10.589180 4.865102 3.502314 41 H 10.255447 8.880297 8.148331 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418022 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392152 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550542 10.032905 8.143147 7.334172 8.308099 27 C 12.817068 11.356740 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122817 10.992617 8.711861 7.961545 8.634238 30 C 10.779089 9.621232 7.369355 6.586028 7.302410 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764562 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569238 5.719339 6.871107 38 H 11.522346 9.867816 8.189761 7.385173 8.449936 39 H 13.682601 12.140166 10.260380 9.483566 10.437551 40 H 12.512347 11.531957 9.160534 8.449952 8.999857 41 H 10.077615 9.080764 6.732659 5.969641 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512953 7.711416 8.311473 7.842804 6.713989 24 C 6.612307 7.705742 8.076696 7.444525 6.350603 25 C 7.919041 8.924038 9.173557 8.481147 7.461415 26 C 9.048741 10.088813 10.430395 9.805596 8.779355 27 C 10.275356 11.253229 11.503359 10.835429 9.863216 28 C 10.512873 11.390698 11.470434 10.711316 9.816812 29 C 9.563077 10.378014 10.344478 9.516558 8.661263 30 C 8.235260 9.107337 9.142950 8.332719 7.410636 31 C 11.874680 12.704808 12.722642 11.944645 11.101133 32 H 5.080574 5.342144 5.606371 5.494553 5.187972 33 H 4.342705 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095111 10.202209 10.681310 10.143343 9.077809 39 H 11.158334 12.159848 12.469859 11.843454 10.861273 40 H 9.973823 10.692077 10.518527 9.628862 8.861473 41 H 7.565662 8.370778 8.294152 7.412837 6.527034 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248803 8.696741 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250809 8.982443 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027207 11.697747 33 H 9.555846 10.908426 11.468522 10.769625 9.398358 34 H 9.038775 10.321380 10.698952 9.861156 8.512345 35 H 11.270725 12.297682 12.211101 11.068547 9.921859 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488960 9.597129 8.568687 7.281096 43 H 7.718111 8.967584 9.323446 8.503238 7.176472 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088310 5.278542 3.877397 0.000000 35 H 13.419805 6.261018 7.391814 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263586 7.076417 10.179763 38 H 4.588183 12.562392 9.287645 8.956618 11.550607 39 H 2.678195 14.696086 11.626628 11.137060 13.265663 40 H 2.681361 13.367240 11.395947 10.372162 11.184402 41 H 4.606064 10.951509 8.968742 7.955453 9.059518 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222617 0.000000 39 H 8.349008 4.673789 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516260 10.423534 8.900888 43 H 3.316839 6.057362 7.686104 9.792422 9.029852 41 42 43 41 H 0.000000 42 H 6.538366 0.000000 43 H 6.659978 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698682942 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000031 -0.000018 0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3482 589. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000000156 -0.000000066 -0.000000126 2 9 -0.000000537 0.000000244 0.000000255 3 9 -0.000000285 0.000000129 0.000000075 4 8 -0.000000202 0.000000095 -0.000000152 5 1 -0.000000066 0.000000107 -0.000000058 6 7 -0.000000503 0.000000369 -0.000000327 7 7 -0.000000432 0.000000359 -0.000000275 8 7 -0.000000359 0.000000241 -0.000000252 9 7 0.000000181 -0.000000135 0.000000056 10 7 0.000000857 -0.000000572 0.000000334 11 6 -0.000000543 0.000000430 -0.000000335 12 6 -0.000000311 0.000000274 -0.000000422 13 6 -0.000000215 0.000000186 -0.000000220 14 6 -0.000000138 0.000000114 -0.000000065 15 6 -0.000000298 0.000000234 0.000000067 16 6 -0.000000388 0.000000185 0.000000071 17 6 -0.000000509 0.000000127 0.000000160 18 6 -0.000000540 0.000000214 0.000000272 19 6 -0.000000389 0.000000216 0.000000307 20 6 -0.000000389 0.000000141 0.000000088 21 6 -0.000000061 0.000000027 -0.000000011 22 6 0.000000086 -0.000000010 -0.000000049 23 6 0.000000309 -0.000000137 -0.000000059 24 6 0.000000294 -0.000000170 -0.000000019 25 6 0.000000433 -0.000000277 0.000000090 26 6 0.000000569 -0.000000333 0.000000022 27 6 0.000000684 -0.000000429 0.000000122 28 6 0.000000654 -0.000000418 0.000000209 29 6 0.000000507 -0.000000347 0.000000211 30 6 0.000000404 -0.000000286 0.000000172 31 6 0.000000764 -0.000000527 0.000000234 32 1 -0.000000652 0.000000470 -0.000000316 33 1 -0.000000263 0.000000299 -0.000000408 34 1 -0.000000338 0.000000189 0.000000038 35 1 -0.000000623 0.000000227 0.000000377 36 1 -0.000000067 0.000000026 0.000000022 37 1 0.000000402 -0.000000182 -0.000000118 38 1 0.000000589 -0.000000304 -0.000000022 39 1 0.000000783 -0.000000453 0.000000076 40 1 0.000000496 -0.000000388 0.000000301 41 1 0.000000294 -0.000000235 0.000000193 42 1 -0.000000220 0.000000186 -0.000000198 43 1 -0.000000134 0.000000178 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 Search for a local minimum. Step number 142 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 142 DE= -1.09D-11 DEPred=-2.51D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.35375582D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003057 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08458 0.00000 0.00000 0.00005 0.00005 -3.08453 D80 0.05680 0.00000 0.00000 0.00005 0.00005 0.05685 D81 0.06741 0.00000 0.00000 0.00005 0.00005 0.06746 D82 -3.07440 0.00000 0.00000 0.00005 0.00005 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.583498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176972 5.324020 7.730575 2 9 0 -0.344254 7.440161 1.384534 3 9 0 2.915355 10.184019 4.809390 4 8 0 2.686183 5.923226 5.016099 5 1 0 1.735407 5.738939 4.989466 6 7 0 5.236108 6.059177 1.637514 7 7 0 4.965884 8.136658 2.516511 8 7 0 4.761266 7.181194 3.467745 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410728 1.445527 12 6 0 4.924331 5.954572 2.918374 13 6 0 4.394759 7.545818 4.820637 14 6 0 2.881729 7.326968 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417227 3.178971 17 6 0 0.432388 8.130341 2.249845 18 6 0 0.407833 9.530791 2.237803 19 6 0 1.238044 10.189716 3.119849 20 6 0 2.024338 9.510130 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745901 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077573 6.425056 12.172560 27 6 0 0.734533 6.900028 13.431553 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762318 9.173457 12.570017 30 6 0 1.104879 8.688511 11.315136 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871221 0.493522 33 1 0 4.804868 5.041985 3.483013 34 1 0 1.166299 6.335717 3.134648 35 1 0 -0.299557 10.040787 1.586732 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592151 4.604222 9.982734 38 1 0 1.201869 5.356305 12.037509 39 1 0 0.591746 6.210780 14.256196 40 1 0 0.638829 10.238800 12.729909 41 1 0 1.251183 9.371924 10.487408 42 1 0 4.648196 8.594787 4.955046 43 1 0 4.966106 6.936347 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754263 5.697456 4.235025 4.857266 7 N 6.547933 5.473942 3.695085 4.042804 4.722345 8 N 5.319717 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298888 5.590445 4.943441 4.638231 5.260904 12 C 5.576993 5.684859 5.049767 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012791 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928565 8.468973 7.352169 7.245712 27 C 6.088151 12.107278 9.480626 8.693845 8.580135 28 C 6.798244 12.317180 9.330748 9.185171 9.089407 29 C 6.343470 11.372943 8.116903 8.445528 8.378996 30 C 5.031726 10.113121 6.916581 7.058696 7.007970 31 C 8.225624 13.629194 10.574159 10.612583 10.509747 32 H 8.349444 5.898801 5.523280 5.657128 6.222068 33 H 5.002715 6.055437 5.636493 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964434 8.859376 7.198943 7.078558 39 H 6.773700 12.964071 10.508468 9.478857 9.348951 40 H 7.177345 11.726737 8.241370 9.072966 9.020293 41 H 4.984249 9.441368 5.972340 6.624799 6.607603 42 H 4.950599 6.245500 2.355761 3.315187 4.079386 43 H 3.904144 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689112 12.124310 16 C 4.544879 3.908194 3.598615 5.629369 12.991934 17 C 5.266914 4.541336 4.596014 6.678351 13.789565 18 C 5.977013 4.774633 5.097622 6.925939 13.765797 19 C 5.936596 4.298355 4.646001 6.192456 12.976791 20 C 5.276631 3.572547 3.634060 5.083585 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505342 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380525 8.392555 2.446184 5.404388 26 C 11.332011 10.549305 9.482359 3.731145 4.842262 27 C 12.651899 11.771649 10.750400 4.874951 3.516312 28 C 13.065178 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946136 10.139627 4.228818 3.520029 30 C 10.846051 9.624329 8.787646 2.840786 4.844834 31 C 14.470647 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345253 4.249979 3.708041 5.831785 13.223412 35 H 6.819045 5.675832 6.109616 7.846291 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922145 7.689549 3.348689 7.728850 38 H 11.177164 10.608844 9.457292 4.089596 5.640516 39 H 13.447089 12.675263 11.606776 5.838269 3.496379 40 H 12.713986 11.289637 10.589198 4.865104 3.502314 41 H 10.255464 8.880320 8.148352 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610157 2.582516 1.401459 17 C 4.932902 5.035718 4.759310 3.858676 2.409051 18 C 5.341171 5.800972 5.148469 4.392152 2.816230 19 C 5.156364 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656112 4.771183 5.907398 24 C 9.076755 7.634822 5.698005 4.821300 5.816437 25 C 10.440075 9.061151 7.016734 6.190188 7.090645 26 C 11.550530 10.032889 8.143132 7.334170 8.308107 27 C 12.817059 11.356726 9.378815 8.593872 9.504051 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122827 10.992624 8.711873 7.961548 8.634234 30 C 10.779099 9.621239 7.369367 6.586030 7.302405 31 C 14.461246 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544331 3.783497 3.837950 2.805651 2.179403 35 H 6.139049 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926667 6.569235 5.719339 6.871109 38 H 11.522324 9.867789 8.189735 7.385169 8.449947 39 H 13.682585 12.140145 10.260360 9.483563 10.437560 40 H 12.512365 11.531971 9.160554 8.449956 8.999849 41 H 10.077634 9.080781 6.732684 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311478 7.842807 6.713992 24 C 6.612309 7.705746 8.076699 7.444528 6.350605 25 C 7.919043 8.924041 9.173561 8.481150 7.461418 26 C 9.048755 10.088832 10.430414 9.805610 8.779362 27 C 10.275368 11.253247 11.503377 10.835442 9.863223 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563067 10.378001 10.344466 9.516552 8.661261 30 C 8.235248 9.107322 9.142936 8.332711 7.410634 31 C 11.874681 12.704810 12.722645 11.944649 11.101136 32 H 5.080574 5.342146 5.606376 5.494559 5.187977 33 H 4.342715 5.493381 6.405767 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095136 10.202242 10.681341 10.143363 9.077819 39 H 11.158354 12.159875 12.469886 11.843472 10.861282 40 H 9.973804 10.692051 10.518503 9.628848 8.861468 41 H 7.565638 8.370746 8.294121 7.412818 6.527026 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478336 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650920 7.248796 8.696734 34 H 3.901320 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936094 7.128258 43 H 2.765433 3.474371 5.223347 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033681 13.027218 11.697758 33 H 9.555827 10.908409 11.468516 10.769629 9.398363 34 H 9.038789 10.321392 10.698952 9.861144 8.512332 35 H 11.270748 12.297703 12.211105 11.068532 9.921842 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339640 9.488948 9.597131 8.568704 7.281114 43 H 7.718087 8.967564 9.323442 8.503251 7.176487 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088310 5.278541 3.877407 0.000000 35 H 13.419808 6.261024 7.391824 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263578 7.076420 10.179767 38 H 4.588183 12.562371 9.287615 8.956643 11.550645 39 H 2.678195 14.696071 11.626605 11.137080 13.265696 40 H 2.681361 13.367259 11.395958 10.372141 11.184372 41 H 4.606064 10.951528 8.968757 7.955428 9.059482 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699450 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109267 8.516232 10.423514 8.900915 43 H 3.316838 6.057357 7.686063 9.792391 9.029876 41 42 43 41 H 0.000000 42 H 6.538399 0.000000 43 H 6.660010 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697161936 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000043 0.000025 -0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2749 1737. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 3 cycles NFock= 3 Conv=0.90D-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 0.000000172 0.000000013 -0.000000223 2 9 -0.000000544 0.000000235 0.000000247 3 9 -0.000000248 0.000000198 0.000000111 4 8 -0.000000112 0.000000188 -0.000000125 5 1 -0.000000183 0.000000070 -0.000000070 6 7 -0.000000435 0.000000353 -0.000000545 7 7 -0.000000501 0.000000184 -0.000000154 8 7 -0.000000289 0.000000352 -0.000000366 9 7 0.000000235 -0.000000095 -0.000000197 10 7 0.000000862 -0.000000593 0.000000282 11 6 -0.000000542 0.000000472 -0.000000281 12 6 -0.000000421 0.000000444 -0.000000192 13 6 -0.000000178 0.000000173 -0.000000258 14 6 -0.000000227 0.000000208 0.000000011 15 6 -0.000000343 -0.000000052 -0.000000026 16 6 -0.000000321 0.000000253 0.000000124 17 6 -0.000000407 0.000000339 0.000000303 18 6 -0.000000542 0.000000075 0.000000281 19 6 -0.000000604 0.000000296 0.000000081 20 6 -0.000000315 0.000000029 0.000000180 21 6 -0.000000066 0.000000005 0.000000004 22 6 0.000000103 0.000000041 -0.000000056 23 6 0.000000329 -0.000000305 -0.000000132 24 6 0.000000314 -0.000000036 0.000000073 25 6 0.000000410 -0.000000205 0.000000086 26 6 0.000000523 -0.000000358 0.000000204 27 6 0.000000627 -0.000000201 0.000000144 28 6 0.000000639 -0.000000423 0.000000225 29 6 0.000000505 -0.000000489 0.000000401 30 6 0.000000391 -0.000000171 0.000000209 31 6 0.000000835 -0.000000583 0.000000063 32 1 -0.000000644 0.000000451 -0.000000336 33 1 -0.000000263 0.000000232 -0.000000416 34 1 -0.000000337 0.000000202 0.000000019 35 1 -0.000000575 0.000000222 0.000000409 36 1 -0.000000075 -0.000000056 0.000000052 37 1 0.000000380 -0.000000296 -0.000000029 38 1 0.000000567 -0.000000389 -0.000000064 39 1 0.000000765 -0.000000468 0.000000036 40 1 0.000000532 -0.000000401 0.000000280 41 1 0.000000334 -0.000000234 0.000000178 42 1 -0.000000238 0.000000147 -0.000000188 43 1 -0.000000111 0.000000171 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000057 Search for a local minimum. Step number 143 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 143 DE= 4.27D-11 DEPred=-4.58D-12 R=-9.33D+00 Trust test=-9.33D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.78893027D-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: 0.26440 0.73560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002251 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 3.38794 -0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 -0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 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1.78426 0.00000 -0.00000 0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 -0.00000 0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 -0.00000 0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97207 0.00000 -0.00000 0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.06634 D59 -3.13592 -0.00000 0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 -0.00000 0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 -0.00000 0.00000 -0.00000 0.00000 -3.13492 D63 -3.11849 0.00000 -0.00000 0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 -0.00000 0.00000 -0.00000 0.08813 D65 0.08494 0.00000 -0.00000 0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 -0.00000 0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 -0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 -0.00000 0.00000 3.03478 D69 3.05815 0.00000 -0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 -0.00000 0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 -0.00000 0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 -0.00000 0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 -0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 -0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 -0.00000 0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 -0.00003 0.00000 -0.00003 -3.08456 D80 0.05685 -0.00000 -0.00003 0.00000 -0.00003 0.05681 D81 0.06746 -0.00000 -0.00004 -0.00000 -0.00004 0.06742 D82 -3.07435 -0.00000 -0.00004 -0.00000 -0.00004 -3.07439 D83 -3.13927 0.00000 -0.00000 0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 -0.00000 0.00000 -0.00000 0.00757 D85 0.00254 0.00000 -0.00000 0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 -0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 -0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 -0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 -0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.634861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176981 5.324019 7.730577 2 9 0 -0.344254 7.440141 1.384538 3 9 0 2.915343 10.184018 4.809389 4 8 0 2.686192 5.923224 5.016101 5 1 0 1.735417 5.738933 4.989468 6 7 0 5.236109 6.059191 1.637510 7 7 0 4.965881 8.136669 2.516510 8 7 0 4.761267 7.181203 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067845 9.174045 15.990752 11 6 0 5.245779 7.410742 1.445525 12 6 0 4.924335 5.954583 2.918370 13 6 0 4.394761 7.545824 4.820636 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178973 17 6 0 0.432385 8.130326 2.249847 18 6 0 0.407822 9.530776 2.237805 19 6 0 1.238031 10.189706 3.119850 20 6 0 2.024329 9.510125 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077533 6.425053 12.172551 27 6 0 0.734493 6.900027 13.431544 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762357 9.173462 12.570025 30 6 0 1.104918 8.688514 11.315145 31 6 0 0.219765 8.774274 14.936543 32 1 0 5.470905 7.871237 0.493520 33 1 0 4.804876 5.041994 3.483008 34 1 0 1.166306 6.335707 3.134651 35 1 0 -0.299571 10.040767 1.586733 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982737 38 1 0 1.201795 5.356300 12.037494 39 1 0 0.591675 6.210777 14.256180 40 1 0 0.638899 10.238807 12.729924 41 1 0 1.251251 9.371929 10.487423 42 1 0 4.648193 8.594795 4.955046 43 1 0 4.966112 6.936355 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754257 5.697453 4.235026 4.857266 7 N 6.547936 5.473942 3.695083 4.042806 4.722347 8 N 5.319720 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777765 4.227816 4.255529 10 N 9.385756 14.711366 11.616468 11.772659 11.665333 11 C 7.298891 5.590443 4.943437 4.638233 5.260905 12 C 5.576998 5.684853 5.049765 3.067693 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107690 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888334 4.853065 20 C 5.604086 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110571 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928546 8.468974 7.352169 7.245706 27 C 6.088152 12.107261 9.480626 8.693845 8.580130 28 C 6.798244 12.317177 9.330745 9.185171 9.089407 29 C 6.343471 11.372955 8.116899 8.445528 8.379002 30 C 5.031726 10.113134 6.916577 7.058697 7.007977 31 C 8.225624 13.629192 10.574156 10.612583 10.509748 32 H 8.349447 5.898800 5.523276 5.657131 6.222069 33 H 5.002721 6.055429 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453580 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386185 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122580 38 H 4.416057 10.964403 8.859380 7.198943 7.078547 39 H 6.773701 12.964045 10.508470 9.478857 9.348942 40 H 7.177346 11.726760 8.241364 9.072966 9.020303 41 H 4.984250 9.441396 5.972333 6.624800 6.607616 42 H 4.950600 6.245500 2.355762 3.315187 4.079386 43 H 3.904148 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615691 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689111 12.124308 16 C 4.544875 3.908194 3.598613 5.629368 12.991933 17 C 5.266909 4.541336 4.596012 6.678350 13.789562 18 C 5.977007 4.774632 5.097619 6.925937 13.765793 19 C 5.936591 4.298353 4.646000 6.192455 12.976787 20 C 5.276627 3.572545 3.634058 5.083584 12.168856 21 C 5.816731 4.653219 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332021 10.549313 9.482370 3.731145 4.842262 27 C 12.651909 11.771656 10.750409 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216097 10.946128 10.139620 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844833 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345249 4.249980 3.708040 5.831785 13.223412 35 H 6.819038 5.675831 6.109614 7.846290 14.431932 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922148 7.689552 3.348689 7.728852 38 H 11.177182 10.608861 9.457311 4.089598 5.640515 39 H 13.447103 12.675274 11.606790 5.838269 3.496379 40 H 12.713976 11.289622 10.589185 4.865103 3.502314 41 H 10.255452 8.880304 8.148337 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860369 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655374 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076757 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550539 10.032901 8.143143 7.334171 8.308101 27 C 12.817066 11.356736 9.378824 8.593873 9.504045 28 C 13.086505 11.800915 9.638318 8.875975 9.655148 29 C 12.122819 10.992619 8.711865 7.961546 8.634236 30 C 10.779092 9.621234 7.369359 6.586028 7.302408 31 C 14.461245 13.210606 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211947 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764566 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569237 5.719339 6.871108 38 H 11.522341 9.867809 8.189754 7.385172 8.449939 39 H 13.682597 12.140161 10.260375 9.483565 10.437553 40 H 12.512352 11.531961 9.160539 8.449953 8.999855 41 H 10.077620 9.080769 6.732665 5.969643 6.562230 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143858 5.516282 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612307 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461416 26 C 9.048744 10.088817 10.430399 9.805599 8.779357 27 C 10.275358 11.253233 11.503363 10.835432 9.863218 28 C 10.512873 11.390698 11.470434 10.711317 9.816813 29 C 9.563074 10.378010 10.344474 9.516556 8.661262 30 C 8.235256 9.107332 9.142945 8.332716 7.410635 31 C 11.874680 12.704807 12.722642 11.944646 11.101133 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342708 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373762 8.577651 9.255138 8.855635 7.743024 38 H 9.095117 10.202217 10.681318 10.143347 9.077811 39 H 11.158339 12.159854 12.469865 11.843458 10.861275 40 H 9.973817 10.692069 10.518520 9.628857 8.861471 41 H 7.565655 8.370769 8.294143 7.412832 6.527032 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420408 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936095 7.128259 43 H 2.765434 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811927 14.033680 13.027210 11.697750 33 H 9.555841 10.908422 11.468521 10.769626 9.398359 34 H 9.038778 10.321382 10.698951 9.861152 8.512342 35 H 11.270730 12.297686 12.211101 11.068542 9.921853 36 H 6.274915 7.346566 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339651 9.488957 9.597130 8.568692 7.281102 43 H 7.718105 8.967579 9.323445 8.503242 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088309 5.278542 3.877401 0.000000 35 H 13.419804 6.261020 7.391818 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263584 7.076418 10.179763 38 H 4.588183 12.562386 9.287637 8.956624 11.550616 39 H 2.678195 14.696082 11.626622 11.137065 13.265671 40 H 2.681361 13.367246 11.395950 10.372156 11.184393 41 H 4.606064 10.951514 8.968746 7.955446 9.059508 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516254 10.423530 8.900896 43 H 3.316838 6.057361 7.686093 9.792414 9.029859 41 42 43 41 H 0.000000 42 H 6.538375 0.000000 43 H 6.659986 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698454114 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000031 -0.000018 0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1956. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1723 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1956. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2514 1757. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.30D-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 0.000000147 -0.000000049 -0.000000116 2 9 -0.000000585 0.000000204 0.000000199 3 9 -0.000000391 0.000000060 -0.000000015 4 8 -0.000000133 0.000000099 -0.000000150 5 1 -0.000000132 0.000000101 -0.000000060 6 7 -0.000000494 0.000000405 -0.000000326 7 7 -0.000000446 0.000000408 -0.000000306 8 7 -0.000000333 0.000000227 -0.000000253 9 7 0.000000170 -0.000000126 0.000000077 10 7 0.000000853 -0.000000571 0.000000337 11 6 -0.000000541 0.000000376 -0.000000318 12 6 -0.000000330 0.000000260 -0.000000450 13 6 -0.000000222 0.000000210 -0.000000183 14 6 -0.000000191 0.000000114 -0.000000081 15 6 -0.000000292 0.000000304 0.000000037 16 6 -0.000000328 0.000000140 0.000000146 17 6 -0.000000522 0.000000128 0.000000170 18 6 -0.000000524 0.000000292 0.000000273 19 6 -0.000000358 0.000000169 0.000000356 20 6 -0.000000281 0.000000196 0.000000163 21 6 -0.000000048 0.000000051 -0.000000024 22 6 0.000000089 -0.000000046 -0.000000047 23 6 0.000000307 -0.000000121 -0.000000069 24 6 0.000000309 -0.000000197 0.000000026 25 6 0.000000430 -0.000000266 0.000000062 26 6 0.000000572 -0.000000325 0.000000014 27 6 0.000000680 -0.000000423 0.000000099 28 6 0.000000647 -0.000000411 0.000000208 29 6 0.000000516 -0.000000361 0.000000215 30 6 0.000000405 -0.000000301 0.000000170 31 6 0.000000774 -0.000000525 0.000000233 32 1 -0.000000653 0.000000465 -0.000000305 33 1 -0.000000264 0.000000295 -0.000000409 34 1 -0.000000345 0.000000164 0.000000020 35 1 -0.000000638 0.000000238 0.000000354 36 1 -0.000000070 0.000000022 0.000000036 37 1 0.000000403 -0.000000172 -0.000000125 38 1 0.000000591 -0.000000309 -0.000000024 39 1 0.000000787 -0.000000465 0.000000085 40 1 0.000000490 -0.000000377 0.000000300 41 1 0.000000292 -0.000000232 0.000000193 42 1 -0.000000227 0.000000189 -0.000000196 43 1 -0.000000113 0.000000160 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000025 Search for a local minimum. Step number 144 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 144 DE= -2.18D-11 DEPred=-1.63D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-6.39114448D-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: 0.71536 0.28464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000657 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 3.38794 -0.00000 0.00000 -0.00000 0.00000 3.38794 R2 3.22148 -0.00000 -0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 -0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 0.00000 2.55847 R12 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 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1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 0.00000 -0.00000 1.96591 A9 2.01268 0.00000 -0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 -0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.997761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176978 5.324019 7.730577 2 9 0 -0.344253 7.440146 1.384536 3 9 0 2.915346 10.184018 4.809389 4 8 0 2.686189 5.923225 5.016101 5 1 0 1.735413 5.738935 4.989467 6 7 0 5.236108 6.059188 1.637511 7 7 0 4.965882 8.136667 2.516511 8 7 0 4.761266 7.181201 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245780 7.410739 1.445526 12 6 0 4.924333 5.954580 2.918371 13 6 0 4.394760 7.545822 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114300 4.089123 16 6 0 1.182032 7.417219 3.178972 17 6 0 0.432386 8.130330 2.249846 18 6 0 0.407826 9.530780 2.237803 19 6 0 1.238035 10.189708 3.119849 20 6 0 2.024332 9.510126 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745906 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077545 6.425054 12.172554 27 6 0 0.734505 6.900027 13.431547 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762346 9.173460 12.570023 30 6 0 1.104907 8.688513 11.315143 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470908 7.871234 0.493521 33 1 0 4.804872 5.041992 3.483009 34 1 0 1.166304 6.335709 3.134649 35 1 0 -0.299565 10.040773 1.586731 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592159 4.604221 9.982737 38 1 0 1.201817 5.356302 12.037498 39 1 0 0.591696 6.210778 14.256185 40 1 0 0.638879 10.238805 12.729920 41 1 0 1.251231 9.371928 10.487419 42 1 0 4.648193 8.594792 4.955047 43 1 0 4.966109 6.936352 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857419 5.754257 5.697453 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042806 4.722347 8 N 5.319719 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777765 4.227816 4.255529 10 N 9.385756 14.711369 11.616469 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576996 5.684853 5.049765 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933668 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928553 8.468974 7.352169 7.245708 27 C 6.088152 12.107268 9.480626 8.693845 8.580132 28 C 6.798244 12.317180 9.330746 9.185171 9.089407 29 C 6.343471 11.372953 8.116900 8.445528 8.379000 30 C 5.031726 10.113132 6.916578 7.058697 7.007975 31 C 8.225624 13.629194 10.574156 10.612582 10.509747 32 H 8.349446 5.898800 5.523277 5.657131 6.222070 33 H 5.002719 6.055429 5.636491 2.759667 3.489516 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131692 2.227741 3.386185 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964413 8.859379 7.198943 7.078550 39 H 6.773700 12.964054 10.508469 9.478857 9.348945 40 H 7.177346 11.726755 8.241365 9.072966 9.020300 41 H 4.984250 9.441389 5.972335 6.624800 6.607612 42 H 4.950599 6.245500 2.355762 3.315187 4.079386 43 H 3.904146 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266909 4.541336 4.596012 6.678351 13.789564 18 C 5.977007 4.774631 5.097619 6.925938 13.765796 19 C 5.936591 4.298353 4.645999 6.192456 12.976789 20 C 5.276627 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844114 2.312913 7.792434 24 C 8.911350 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404388 26 C 11.332018 10.549310 9.482367 3.731145 4.842262 27 C 12.651906 11.771654 10.750406 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079760 2.596639 29 C 12.216098 10.946129 10.139622 4.228817 3.520029 30 C 10.846047 9.624322 8.787640 2.840785 4.844833 31 C 14.470648 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602574 14.044959 34 H 4.345250 4.249981 3.708040 5.831785 13.223413 35 H 6.819038 5.675830 6.109614 7.846291 14.431935 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177177 10.608855 9.457305 4.089598 5.640515 39 H 13.447099 12.675270 11.606786 5.838269 3.496379 40 H 12.713978 11.289626 10.589188 4.865103 3.502314 41 H 10.255455 8.880308 8.148341 2.475501 5.662667 42 H 4.216749 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578790 1.575948 0.000000 16 C 4.418022 4.026418 3.610156 2.582516 1.401459 17 C 4.932899 5.035712 4.759309 3.858676 2.409051 18 C 5.341168 5.800966 5.148469 4.392152 2.816230 19 C 5.156360 5.618335 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876998 7.209600 5.656113 4.771183 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550536 10.032897 8.143140 7.334171 8.308103 27 C 12.817064 11.356733 9.378821 8.593872 9.504047 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122821 10.992620 8.711866 7.961546 8.634236 30 C 10.779094 9.621236 7.369361 6.586029 7.302408 31 C 14.461245 13.210605 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406358 4.211947 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139045 6.764565 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701002 7.926671 6.569236 5.719339 6.871108 38 H 11.522336 9.867803 8.189748 7.385171 8.449942 39 H 13.682594 12.140156 10.260370 9.483564 10.437555 40 H 12.512355 11.531963 9.160543 8.449954 8.999854 41 H 10.077624 9.080772 6.732670 5.969643 6.562228 42 H 3.751776 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705744 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048748 10.088823 10.430405 9.805603 8.779359 27 C 10.275362 11.253238 11.503368 10.835436 9.863220 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563073 10.378008 10.344473 9.516556 8.661262 30 C 8.235254 9.107330 9.142944 8.332716 7.410635 31 C 11.874681 12.704809 12.722644 11.944648 11.101134 32 H 5.080574 5.342144 5.606372 5.494555 5.187974 33 H 4.342708 5.493374 6.405761 6.273213 5.288766 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255141 8.855637 7.743025 38 H 9.095123 10.202225 10.681326 10.143353 9.077814 39 H 11.158344 12.159862 12.469872 11.843463 10.861277 40 H 9.973814 10.692065 10.518517 9.628856 8.861471 41 H 7.565651 8.370764 8.294138 7.412829 6.527031 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420407 33 H 4.680933 5.300453 6.650924 7.248800 8.696737 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561564 13.811925 14.033680 13.027211 11.697752 33 H 9.555837 10.908418 11.468519 10.769627 9.398360 34 H 9.038782 10.321386 10.698952 9.861150 8.512340 35 H 11.270737 12.297693 12.211104 11.068541 9.921852 36 H 6.274914 7.346565 7.334562 6.233373 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339647 9.488953 9.597129 8.568694 7.281104 43 H 7.718100 8.967574 9.323444 8.503244 7.176479 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889398 4.169563 0.000000 34 H 12.088310 5.278542 3.877401 0.000000 35 H 13.419807 6.261020 7.391817 4.274613 0.000000 36 H 8.653608 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263582 7.076419 10.179766 38 H 4.588183 12.562382 9.287631 8.956630 11.550626 39 H 2.678195 14.696079 11.626617 11.137070 13.265680 40 H 2.681361 13.367249 11.395952 10.372152 11.184389 41 H 4.606064 10.951518 8.968749 7.955442 9.059502 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516246 10.423524 8.900900 43 H 3.316838 6.057359 7.686084 9.792407 9.029864 41 42 43 41 H 0.000000 42 H 6.538381 0.000000 43 H 6.659993 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1698415822 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000009 0.000005 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2360 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2920 2751. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.12D-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 0.000000152 -0.000000066 -0.000000124 2 9 -0.000000521 0.000000260 0.000000278 3 9 -0.000000243 0.000000183 0.000000107 4 8 -0.000000118 0.000000124 -0.000000146 5 1 -0.000000154 0.000000091 -0.000000060 6 7 -0.000000476 0.000000403 -0.000000417 7 7 -0.000000459 0.000000311 -0.000000241 8 7 -0.000000337 0.000000295 -0.000000272 9 7 0.000000172 -0.000000087 0.000000075 10 7 0.000000861 -0.000000583 0.000000306 11 6 -0.000000539 0.000000399 -0.000000324 12 6 -0.000000347 0.000000326 -0.000000362 13 6 -0.000000207 0.000000174 -0.000000253 14 6 -0.000000145 0.000000126 -0.000000132 15 6 -0.000000309 0.000000086 0.000000046 16 6 -0.000000399 0.000000191 0.000000050 17 6 -0.000000462 0.000000273 0.000000211 18 6 -0.000000505 0.000000206 0.000000323 19 6 -0.000000535 0.000000091 0.000000153 20 6 -0.000000392 0.000000196 0.000000097 21 6 -0.000000038 0.000000035 -0.000000060 22 6 0.000000068 -0.000000072 0.000000012 23 6 0.000000307 -0.000000144 -0.000000065 24 6 0.000000303 -0.000000207 0.000000010 25 6 0.000000432 -0.000000275 0.000000068 26 6 0.000000564 -0.000000336 0.000000031 27 6 0.000000678 -0.000000449 0.000000091 28 6 0.000000652 -0.000000437 0.000000198 29 6 0.000000523 -0.000000338 0.000000205 30 6 0.000000415 -0.000000287 0.000000150 31 6 0.000000749 -0.000000487 0.000000326 32 1 -0.000000651 0.000000462 -0.000000314 33 1 -0.000000266 0.000000261 -0.000000399 34 1 -0.000000337 0.000000188 0.000000032 35 1 -0.000000582 0.000000205 0.000000411 36 1 -0.000000076 0.000000070 0.000000044 37 1 0.000000403 -0.000000181 -0.000000119 38 1 0.000000579 -0.000000313 -0.000000029 39 1 0.000000774 -0.000000466 0.000000087 40 1 0.000000500 -0.000000359 0.000000307 41 1 0.000000305 -0.000000224 0.000000187 42 1 -0.000000222 0.000000200 -0.000000186 43 1 -0.000000116 0.000000158 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000018 Search for a local minimum. Step number 145 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 145 DE= 9.55D-12 DEPred=-2.00D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.90011950D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000891 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08456 -0.00000 0.00000 -0.00001 -0.00001 -3.08457 D80 0.05682 -0.00000 0.00000 -0.00001 -0.00001 0.05681 D81 0.06743 -0.00000 0.00000 -0.00001 -0.00001 0.06742 D82 -3.07437 -0.00000 0.00000 -0.00001 -0.00001 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.784596D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176982 5.324019 7.730578 2 9 0 -0.344254 7.440139 1.384538 3 9 0 2.915342 10.184018 4.809389 4 8 0 2.686193 5.923224 5.016102 5 1 0 1.735418 5.738933 4.989469 6 7 0 5.236110 6.059193 1.637509 7 7 0 4.965880 8.136671 2.516510 8 7 0 4.761267 7.181204 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067845 9.174046 15.990751 11 6 0 5.245778 7.410744 1.445525 12 6 0 4.924335 5.954584 2.918369 13 6 0 4.394761 7.545825 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417215 3.178973 17 6 0 0.432384 8.130325 2.249848 18 6 0 0.407821 9.530775 2.237805 19 6 0 1.238029 10.189704 3.119850 20 6 0 2.024328 9.510124 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372284 24 6 0 1.628205 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077529 6.425053 12.172551 27 6 0 0.734489 6.900027 13.431543 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762361 9.173462 12.570026 30 6 0 1.104922 8.688514 11.315146 31 6 0 0.219765 8.774275 14.936543 32 1 0 5.470905 7.871239 0.493519 33 1 0 4.804877 5.041995 3.483007 34 1 0 1.166307 6.335706 3.134651 35 1 0 -0.299572 10.040766 1.586733 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592163 4.604220 9.982738 38 1 0 1.201787 5.356299 12.037492 39 1 0 0.591667 6.210777 14.256178 40 1 0 0.638906 10.238807 12.729925 41 1 0 1.251258 9.371929 10.487425 42 1 0 4.648193 8.594795 4.955046 43 1 0 4.966112 6.936356 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754256 5.697453 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042806 4.722347 8 N 5.319721 5.520248 3.771518 2.878517 3.681244 9 N 2.616287 7.703120 4.777766 4.227816 4.255529 10 N 9.385756 14.711366 11.616468 11.772659 11.665333 11 C 7.298892 5.590442 4.943437 4.638234 5.260905 12 C 5.576998 5.684852 5.049765 3.067694 3.808563 13 C 4.280506 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107690 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390329 24 C 2.575649 8.616445 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107445 6.396317 6.323454 26 C 4.706612 10.928544 8.468975 7.352169 7.245706 27 C 6.088152 12.107259 9.480626 8.693845 8.580130 28 C 6.798245 12.317177 9.330745 9.185171 9.089407 29 C 6.343471 11.372956 8.116898 8.445528 8.379002 30 C 5.031726 10.113136 6.916576 7.058697 7.007977 31 C 8.225625 13.629192 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523276 5.657131 6.222070 33 H 5.002722 6.055429 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453580 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253965 5.122580 38 H 4.416057 10.964400 8.859380 7.198944 7.078546 39 H 6.773701 12.964042 10.508470 9.478857 9.348942 40 H 7.177346 11.726762 8.241363 9.072966 9.020304 41 H 4.984250 9.441399 5.972333 6.624800 6.607616 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983342 6.055156 0.000000 10 N 15.615691 14.421155 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558866 3.367585 2.991168 4.689111 12.124308 16 C 4.544874 3.908194 3.598613 5.629368 12.991933 17 C 5.266908 4.541336 4.596012 6.678350 13.789562 18 C 5.977006 4.774631 5.097619 6.925937 13.765793 19 C 5.936590 4.298353 4.645999 6.192455 12.976786 20 C 5.276627 3.572545 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332023 10.549314 9.482371 3.731145 4.842262 27 C 12.651910 11.771657 10.750410 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624319 8.787637 2.840784 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345249 4.249980 3.708040 5.831785 13.223412 35 H 6.819037 5.675830 6.109614 7.846289 14.431931 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221612 8.922148 7.689553 3.348689 7.728853 38 H 11.177185 10.608862 9.457313 4.089598 5.640515 39 H 13.447105 12.675276 11.606792 5.838269 3.496379 40 H 12.713975 11.289621 10.589184 4.865102 3.502314 41 H 10.255451 8.880302 8.148335 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994597 3.239327 2.082120 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253927 3.828361 2.578791 1.575948 0.000000 16 C 4.418022 4.026417 3.610156 2.582516 1.401459 17 C 4.932899 5.035711 4.759309 3.858676 2.409051 18 C 5.341167 5.800966 5.148469 4.392152 2.816230 19 C 5.156359 5.618335 4.455079 3.860368 2.410280 20 C 4.620654 4.715802 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655374 23 C 8.876999 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016737 6.190188 7.090644 26 C 11.550540 10.032902 8.143145 7.334172 8.308101 27 C 12.817067 11.356738 9.378825 8.593873 9.504045 28 C 13.086505 11.800916 9.638318 8.875975 9.655148 29 C 12.122819 10.992619 8.711864 7.961545 8.634236 30 C 10.779091 9.621234 7.369358 6.586028 7.302409 31 C 14.461245 13.210607 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211947 34 H 4.544331 3.783492 3.837949 2.805651 2.179403 35 H 6.139044 6.764565 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926673 6.569238 5.719339 6.871108 38 H 11.522343 9.867812 8.189757 7.385173 8.449938 39 H 13.682599 12.140163 10.260376 9.483565 10.437552 40 H 12.512350 11.531960 9.160538 8.449953 8.999855 41 H 10.077619 9.080767 6.732664 5.969642 6.562231 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542371 5.719952 6.143858 5.516282 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612307 7.705742 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173557 8.481147 7.461415 26 C 9.048743 10.088816 10.430397 9.805598 8.779356 27 C 10.275358 11.253231 11.503361 10.835431 9.863217 28 C 10.512872 11.390697 11.470433 10.711316 9.816812 29 C 9.563075 10.378010 10.344475 9.516556 8.661262 30 C 8.235257 9.107333 9.142946 8.332717 7.410635 31 C 11.874680 12.704807 12.722641 11.944645 11.101133 32 H 5.080574 5.342144 5.606372 5.494554 5.187973 33 H 4.342708 5.493373 6.405760 6.273212 5.288766 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705107 37 H 7.373762 8.577650 9.255138 8.855635 7.743024 38 H 9.095116 10.202215 10.681315 10.143346 9.077810 39 H 11.158337 12.159852 12.469863 11.843456 10.861274 40 H 9.973818 10.692071 10.518522 9.628858 8.861472 41 H 7.565657 8.370771 8.294145 7.412833 6.527032 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650927 7.248802 8.696740 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250809 8.982443 10.017711 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133698 5.936095 7.128259 43 H 2.765434 3.474374 5.223352 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811928 14.033680 13.027209 11.697749 33 H 9.555843 10.908424 11.468522 10.769626 9.398359 34 H 9.038778 10.321382 10.698951 9.861153 8.512342 35 H 11.270728 12.297684 12.211100 11.068542 9.921854 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339652 9.488958 9.597130 8.568691 7.281100 43 H 7.718108 8.967581 9.323446 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088309 5.278542 3.877400 0.000000 35 H 13.419804 6.261019 7.391817 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526667 5.863208 37 H 6.619140 10.759336 7.263585 7.076418 10.179763 38 H 4.588183 12.562388 9.287640 8.956622 11.550613 39 H 2.678195 14.696083 11.626624 11.137064 13.265668 40 H 2.681361 13.367244 11.395949 10.372157 11.184395 41 H 4.606064 10.951513 8.968745 7.955448 9.059510 42 H 10.921239 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109268 8.516256 10.423531 8.900893 43 H 3.316838 6.057361 7.686097 9.792417 9.029857 41 42 43 41 H 0.000000 42 H 6.538372 0.000000 43 H 6.659984 1.782308 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): 0.3101730 0.0577593 0.0546124 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 2787.1698382460 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000012 -0.000007 0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 974 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2512 1768. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.12D-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 0.000000151 -0.000000043 -0.000000121 2 9 -0.000000559 0.000000221 0.000000226 3 9 -0.000000301 0.000000123 0.000000066 4 8 -0.000000165 0.000000112 -0.000000152 5 1 -0.000000103 0.000000104 -0.000000060 6 7 -0.000000488 0.000000390 -0.000000367 7 7 -0.000000447 0.000000360 -0.000000260 8 7 -0.000000337 0.000000261 -0.000000287 9 7 0.000000181 -0.000000129 0.000000046 10 7 0.000000859 -0.000000577 0.000000321 11 6 -0.000000544 0.000000403 -0.000000320 12 6 -0.000000339 0.000000281 -0.000000382 13 6 -0.000000207 0.000000193 -0.000000215 14 6 -0.000000173 0.000000104 -0.000000082 15 6 -0.000000282 0.000000207 0.000000064 16 6 -0.000000365 0.000000162 0.000000094 17 6 -0.000000507 0.000000158 0.000000187 18 6 -0.000000537 0.000000232 0.000000263 19 6 -0.000000402 0.000000209 0.000000305 20 6 -0.000000353 0.000000159 0.000000111 21 6 -0.000000060 0.000000037 0.000000003 22 6 0.000000089 -0.000000027 -0.000000049 23 6 0.000000311 -0.000000135 -0.000000070 24 6 0.000000311 -0.000000182 -0.000000007 25 6 0.000000426 -0.000000266 0.000000079 26 6 0.000000567 -0.000000325 0.000000028 27 6 0.000000677 -0.000000419 0.000000109 28 6 0.000000654 -0.000000425 0.000000193 29 6 0.000000516 -0.000000358 0.000000219 30 6 0.000000404 -0.000000290 0.000000173 31 6 0.000000765 -0.000000519 0.000000251 32 1 -0.000000652 0.000000467 -0.000000312 33 1 -0.000000263 0.000000288 -0.000000411 34 1 -0.000000339 0.000000180 0.000000034 35 1 -0.000000626 0.000000231 0.000000370 36 1 -0.000000069 0.000000024 0.000000032 37 1 0.000000401 -0.000000179 -0.000000119 38 1 0.000000586 -0.000000310 -0.000000025 39 1 0.000000781 -0.000000459 0.000000080 40 1 0.000000497 -0.000000382 0.000000302 41 1 0.000000297 -0.000000234 0.000000197 42 1 -0.000000228 0.000000185 -0.000000195 43 1 -0.000000125 0.000000170 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000012 Search for a local minimum. Step number 146 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 146 Trust test= 0.00D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.47209183D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 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 3.38794 -0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08457 0.00000 0.00000 0.00003 0.00003 -3.08454 D80 0.05681 0.00000 0.00000 0.00002 0.00002 0.05683 D81 0.06742 0.00000 0.00000 0.00003 0.00003 0.06745 D82 -3.07439 0.00000 0.00000 0.00003 0.00003 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.333422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176975 5.324020 7.730576 2 9 0 -0.344253 7.440153 1.384535 3 9 0 2.915350 10.184018 4.809390 4 8 0 2.686186 5.923225 5.016100 5 1 0 1.735410 5.738937 4.989467 6 7 0 5.236108 6.059183 1.637512 7 7 0 4.965883 8.136663 2.516511 8 7 0 4.761266 7.181197 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990753 11 6 0 5.245780 7.410734 1.445527 12 6 0 4.924332 5.954576 2.918372 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881729 7.326968 5.121204 15 6 0 1.988128 8.114302 4.089122 16 6 0 1.182031 7.417223 3.178971 17 6 0 0.432387 8.130335 2.249845 18 6 0 0.407829 9.530785 2.237803 19 6 0 1.238039 10.189712 3.119849 20 6 0 2.024335 9.510128 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077558 6.425055 12.172557 27 6 0 0.734518 6.900028 13.431550 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762333 9.173459 12.570020 30 6 0 1.104894 8.688512 11.315140 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470909 7.871228 0.493521 33 1 0 4.804871 5.041988 3.483011 34 1 0 1.166302 6.335713 3.134649 35 1 0 -0.299561 10.040779 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592155 4.604221 9.982736 38 1 0 1.201841 5.356303 12.037503 39 1 0 0.591720 6.210779 14.256190 40 1 0 0.638855 10.238802 12.729915 41 1 0 1.251208 9.371926 10.487414 42 1 0 4.648194 8.594790 4.955046 43 1 0 4.966108 6.936350 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754260 5.697455 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042805 4.722346 8 N 5.319718 5.520249 3.771518 2.878516 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616470 11.772659 11.665332 11 C 7.298889 5.590444 4.943439 4.638232 5.260904 12 C 5.576995 5.684856 5.049766 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928558 8.468974 7.352169 7.245710 27 C 6.088151 12.107272 9.480626 8.693845 8.580133 28 C 6.798244 12.317179 9.330747 9.185171 9.089407 29 C 6.343470 11.372948 8.116902 8.445528 8.378998 30 C 5.031726 10.113127 6.916579 7.058697 7.007973 31 C 8.225624 13.629194 10.574158 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222069 33 H 5.002718 6.055433 5.636492 2.759667 3.489518 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258576 7.723243 5.253965 5.122581 38 H 4.416056 10.964423 8.859378 7.198943 7.078554 39 H 6.773700 12.964062 10.508469 9.478857 9.348948 40 H 7.177346 11.726746 8.241368 9.072966 9.020297 41 H 4.984250 9.441379 5.972338 6.624800 6.607608 42 H 4.950599 6.245500 2.355762 3.315187 4.079386 43 H 3.904145 6.752722 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991169 4.689112 12.124309 16 C 4.544877 3.908194 3.598614 5.629369 12.991934 17 C 5.266912 4.541336 4.596013 6.678351 13.789564 18 C 5.977010 4.774632 5.097620 6.925938 13.765796 19 C 5.936594 4.298354 4.646000 6.192456 12.976790 20 C 5.276629 3.572546 3.634059 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404388 26 C 11.332015 10.549308 9.482363 3.731145 4.842262 27 C 12.651903 11.771652 10.750403 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216100 10.946133 10.139625 4.228817 3.520029 30 C 10.846049 9.624325 8.787643 2.840786 4.844833 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708041 5.831785 13.223412 35 H 6.819042 5.675831 6.109615 7.846291 14.431935 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177171 10.608850 9.457299 4.089597 5.640516 39 H 13.447094 12.675267 11.606781 5.838269 3.496379 40 H 12.713982 11.289631 10.589193 4.865104 3.502314 41 H 10.255459 8.880314 8.148346 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932901 5.035715 4.759309 3.858676 2.409051 18 C 5.341170 5.800969 5.148469 4.392152 2.816230 19 C 5.156361 5.618338 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209599 5.656113 4.771183 5.907398 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550533 10.032893 8.143136 7.334170 8.308105 27 C 12.817061 11.356730 9.378818 8.593872 9.504049 28 C 13.086505 11.800913 9.638317 8.875975 9.655149 29 C 12.122824 10.992622 8.711869 7.961547 8.634235 30 C 10.779096 9.621238 7.369364 6.586029 7.302407 31 C 14.461245 13.210605 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837949 2.805651 2.179403 35 H 6.139047 6.764569 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569236 5.719339 6.871109 38 H 11.522330 9.867797 8.189742 7.385170 8.449944 39 H 13.682590 12.140151 10.260366 9.483564 10.437558 40 H 12.512360 11.531967 9.160548 8.449955 8.999852 41 H 10.077629 9.080776 6.732677 5.969645 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512956 7.711419 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076698 7.444528 6.350604 25 C 7.919043 8.924040 9.173560 8.481150 7.461417 26 C 9.048751 10.088827 10.430409 9.805606 8.779360 27 C 10.275365 11.253242 11.503372 10.835438 9.863221 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563070 10.378004 10.344470 9.516554 8.661261 30 C 8.235251 9.107326 9.142940 8.332713 7.410634 31 C 11.874681 12.704809 12.722645 11.944648 11.101135 32 H 5.080574 5.342145 5.606374 5.494556 5.187975 33 H 4.342712 5.493378 6.405764 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887314 3.922915 2.705106 37 H 7.373763 8.577653 9.255141 8.855637 7.743026 38 H 9.095129 10.202233 10.681333 10.143358 9.077816 39 H 11.158349 12.159868 12.469878 11.843467 10.861280 40 H 9.973809 10.692058 10.518510 9.628852 8.861470 41 H 7.565645 8.370755 8.294130 7.412824 6.527028 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650922 7.248798 8.696736 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250813 8.982447 10.017715 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936094 7.128258 43 H 2.765434 3.474372 5.223348 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561561 13.811923 14.033680 13.027214 11.697755 33 H 9.555833 10.908414 11.468518 10.769628 9.398362 34 H 9.038785 10.321388 10.698952 9.861147 8.512336 35 H 11.270742 12.297698 12.211104 11.068536 9.921847 36 H 6.274914 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339643 9.488951 9.597130 8.568699 7.281109 43 H 7.718094 8.967569 9.323443 8.503247 7.176483 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088310 5.278542 3.877404 0.000000 35 H 13.419807 6.261022 7.391821 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863208 37 H 6.619139 10.759333 7.263580 7.076419 10.179766 38 H 4.588183 12.562377 9.287624 8.956636 11.550635 39 H 2.678195 14.696075 11.626611 11.137075 13.265687 40 H 2.681361 13.367254 11.395955 10.372147 11.184381 41 H 4.606064 10.951523 8.968753 7.955435 9.059492 42 H 10.921240 4.594084 3.848874 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516240 10.423520 8.900907 43 H 3.316838 6.057358 7.686074 9.792400 9.029870 41 42 43 41 H 0.000000 42 H 6.538390 0.000000 43 H 6.660001 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697715443 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000023 0.000013 -0.000007 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2469 2246. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.59D-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 0.000000149 -0.000000036 -0.000000123 2 9 -0.000000549 0.000000235 0.000000247 3 9 -0.000000282 0.000000162 0.000000075 4 8 -0.000000091 0.000000151 -0.000000137 5 1 -0.000000188 0.000000082 -0.000000065 6 7 -0.000000466 0.000000408 -0.000000438 7 7 -0.000000474 0.000000311 -0.000000231 8 7 -0.000000317 0.000000294 -0.000000288 9 7 0.000000181 -0.000000093 0.000000027 10 7 0.000000860 -0.000000587 0.000000297 11 6 -0.000000536 0.000000383 -0.000000314 12 6 -0.000000370 0.000000347 -0.000000340 13 6 -0.000000205 0.000000184 -0.000000229 14 6 -0.000000183 0.000000135 -0.000000103 15 6 -0.000000307 0.000000079 0.000000036 16 6 -0.000000360 0.000000189 0.000000093 17 6 -0.000000453 0.000000280 0.000000233 18 6 -0.000000521 0.000000181 0.000000302 19 6 -0.000000527 0.000000178 0.000000166 20 6 -0.000000333 0.000000155 0.000000143 21 6 -0.000000043 0.000000043 -0.000000037 22 6 0.000000083 -0.000000063 -0.000000015 23 6 0.000000316 -0.000000166 -0.000000099 24 6 0.000000311 -0.000000179 0.000000027 25 6 0.000000427 -0.000000257 0.000000067 26 6 0.000000558 -0.000000327 0.000000062 27 6 0.000000668 -0.000000397 0.000000094 28 6 0.000000649 -0.000000438 0.000000197 29 6 0.000000520 -0.000000372 0.000000247 30 6 0.000000408 -0.000000276 0.000000165 31 6 0.000000772 -0.000000505 0.000000270 32 1 -0.000000649 0.000000461 -0.000000318 33 1 -0.000000264 0.000000258 -0.000000406 34 1 -0.000000339 0.000000180 0.000000022 35 1 -0.000000592 0.000000219 0.000000396 36 1 -0.000000077 0.000000028 0.000000048 37 1 0.000000399 -0.000000201 -0.000000104 38 1 0.000000578 -0.000000330 -0.000000034 39 1 0.000000774 -0.000000466 0.000000080 40 1 0.000000503 -0.000000368 0.000000302 41 1 0.000000308 -0.000000225 0.000000188 42 1 -0.000000230 0.000000187 -0.000000188 43 1 -0.000000107 0.000000157 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000013 Search for a local minimum. Step number 147 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 147 DE= 8.19D-12 DEPred=-1.33D-12 R=-6.14D+00 Trust test=-6.14D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.91874789D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001837 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00003 -0.00003 -3.08457 D80 0.05683 -0.00000 0.00000 -0.00003 -0.00003 0.05681 D81 0.06745 -0.00000 0.00000 -0.00003 -0.00003 0.06742 D82 -3.07436 -0.00000 0.00000 -0.00003 -0.00003 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.675820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176982 5.324019 7.730578 2 9 0 -0.344253 7.440137 1.384538 3 9 0 2.915340 10.184018 4.809388 4 8 0 2.686193 5.923224 5.016102 5 1 0 1.735418 5.738932 4.989469 6 7 0 5.236109 6.059194 1.637509 7 7 0 4.965880 8.136672 2.516511 8 7 0 4.761267 7.181205 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410745 1.445525 12 6 0 4.924335 5.954585 2.918369 13 6 0 4.394761 7.545825 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988127 8.114297 4.089123 16 6 0 1.182032 7.417214 3.178973 17 6 0 0.432385 8.130323 2.249847 18 6 0 0.407821 9.530773 2.237804 19 6 0 1.238028 10.189703 3.119849 20 6 0 2.024327 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372285 24 6 0 1.628205 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077526 6.425053 12.172550 27 6 0 0.734486 6.900027 13.431543 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762365 9.173462 12.570027 30 6 0 1.104925 8.688515 11.315147 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470905 7.871242 0.493520 33 1 0 4.804876 5.041996 3.483006 34 1 0 1.166308 6.335705 3.134651 35 1 0 -0.299572 10.040764 1.586732 36 1 0 2.528198 8.913195 6.597673 37 1 0 1.592164 4.604220 9.982738 38 1 0 1.201781 5.356299 12.037491 39 1 0 0.591662 6.210777 14.256177 40 1 0 0.638912 10.238808 12.729927 41 1 0 1.251264 9.371930 10.487426 42 1 0 4.648192 8.594796 4.955046 43 1 0 4.966112 6.936356 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602547 0.968838 0.000000 6 N 6.857422 5.754255 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722347 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255529 10 N 9.385756 14.711367 11.616467 11.772659 11.665333 11 C 7.298893 5.590442 4.943436 4.638234 5.260905 12 C 5.576999 5.684850 5.049764 3.067694 3.808563 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107690 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928544 8.468975 7.352169 7.245705 27 C 6.088152 12.107259 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372959 8.116898 8.445528 8.379003 30 C 5.031726 10.113138 6.916576 7.058697 7.007978 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222070 33 H 5.002722 6.055426 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964398 8.859381 7.198943 7.078545 39 H 6.773701 12.964041 10.508470 9.478857 9.348941 40 H 7.177346 11.726765 8.241362 9.072966 9.020305 41 H 4.984250 9.441402 5.972332 6.624800 6.607618 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544873 3.908194 3.598612 5.629369 12.991933 17 C 5.266906 4.541336 4.596011 6.678350 13.789563 18 C 5.977005 4.774631 5.097618 6.925937 13.765794 19 C 5.936589 4.298353 4.645998 6.192455 12.976787 20 C 5.276626 3.572544 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505348 8.025896 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332024 10.549315 9.482372 3.731146 4.842262 27 C 12.651911 11.771657 10.750411 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216096 10.946125 10.139619 4.228816 3.520029 30 C 10.846044 9.624318 8.787637 2.840784 4.844833 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345248 4.249981 3.708039 5.831785 13.223413 35 H 6.819035 5.675830 6.109613 7.846290 14.431932 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221612 8.922148 7.689553 3.348689 7.728853 38 H 11.177186 10.608864 9.457315 4.089599 5.640515 39 H 13.447106 12.675276 11.606793 5.838269 3.496379 40 H 12.713974 11.289619 10.589182 4.865102 3.502314 41 H 10.255449 8.880300 8.148334 2.475499 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082120 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932898 5.035710 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392152 2.816230 19 C 5.156358 5.618334 4.455079 3.860368 2.410280 20 C 4.620653 4.715801 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550541 10.032903 8.143145 7.334172 8.308100 27 C 12.817067 11.356739 9.378826 8.593873 9.504045 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122818 10.992618 8.711863 7.961545 8.634237 30 C 10.779090 9.621233 7.369357 6.586028 7.302409 31 C 14.461245 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211946 34 H 4.544330 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687514 37 H 9.701004 7.926674 6.569237 5.719339 6.871108 38 H 11.522344 9.867813 8.189758 7.385173 8.449938 39 H 13.682600 12.140164 10.260377 9.483565 10.437552 40 H 12.512349 11.531959 9.160536 8.449953 8.999856 41 H 10.077617 9.080766 6.732662 5.969642 6.562232 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048742 10.088815 10.430397 9.805598 8.779356 27 C 10.275357 11.253231 11.503361 10.835430 9.863217 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563076 10.378012 10.344477 9.516557 8.661262 30 C 8.235258 9.107335 9.142948 8.332718 7.410636 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080573 5.342143 5.606371 5.494553 5.187973 33 H 4.342706 5.493371 6.405758 6.273211 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577651 9.255138 8.855635 7.743024 38 H 9.095114 10.202213 10.681314 10.143345 9.077810 39 H 11.158337 12.159851 12.469862 11.843456 10.861274 40 H 9.973820 10.692073 10.518524 9.628860 8.861472 41 H 7.565659 8.370774 8.294148 7.412835 6.527033 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248802 8.696740 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561568 13.811928 14.033679 13.027208 11.697748 33 H 9.555844 10.908425 11.468522 10.769626 9.398359 34 H 9.038777 10.321381 10.698952 9.861154 8.512344 35 H 11.270728 12.297684 12.211101 11.068545 9.921857 36 H 6.274915 7.346566 7.334562 6.233371 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339652 9.488958 9.597129 8.568689 7.281099 43 H 7.718109 8.967582 9.323445 8.503240 7.176474 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088310 5.278542 3.877398 0.000000 35 H 13.419805 6.261018 7.391815 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263586 7.076418 10.179763 38 H 4.588183 12.562389 9.287642 8.956621 11.550612 39 H 2.678195 14.696084 11.626626 11.137063 13.265667 40 H 2.681361 13.367243 11.395948 10.372159 11.184398 41 H 4.606064 10.951511 8.968744 7.955450 9.059513 42 H 10.921239 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516257 10.423532 8.900891 43 H 3.316839 6.057361 7.686099 9.792418 9.029855 41 42 43 41 H 0.000000 42 H 6.538370 0.000000 43 H 6.659982 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698626231 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000026 -0.000015 0.000008 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2871 1385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2542 1390. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000157 -0.000000054 -0.000000136 2 9 -0.000000546 0.000000234 0.000000240 3 9 -0.000000309 0.000000112 0.000000057 4 8 -0.000000191 0.000000090 -0.000000155 5 1 -0.000000073 0.000000111 -0.000000058 6 7 -0.000000498 0.000000371 -0.000000335 7 7 -0.000000437 0.000000368 -0.000000271 8 7 -0.000000346 0.000000245 -0.000000282 9 7 0.000000183 -0.000000134 0.000000047 10 7 0.000000857 -0.000000572 0.000000335 11 6 -0.000000546 0.000000429 -0.000000324 12 6 -0.000000324 0.000000265 -0.000000400 13 6 -0.000000210 0.000000190 -0.000000218 14 6 -0.000000156 0.000000103 -0.000000064 15 6 -0.000000287 0.000000249 0.000000062 16 6 -0.000000384 0.000000169 0.000000077 17 6 -0.000000518 0.000000119 0.000000169 18 6 -0.000000535 0.000000237 0.000000264 19 6 -0.000000374 0.000000194 0.000000333 20 6 -0.000000364 0.000000173 0.000000101 21 6 -0.000000062 0.000000033 -0.000000004 22 6 0.000000086 -0.000000017 -0.000000050 23 6 0.000000307 -0.000000134 -0.000000055 24 6 0.000000301 -0.000000175 -0.000000005 25 6 0.000000430 -0.000000271 0.000000082 26 6 0.000000568 -0.000000333 0.000000027 27 6 0.000000681 -0.000000418 0.000000118 28 6 0.000000653 -0.000000415 0.000000205 29 6 0.000000510 -0.000000358 0.000000217 30 6 0.000000403 -0.000000283 0.000000176 31 6 0.000000767 -0.000000529 0.000000228 32 1 -0.000000652 0.000000469 -0.000000314 33 1 -0.000000262 0.000000298 -0.000000412 34 1 -0.000000339 0.000000183 0.000000037 35 1 -0.000000631 0.000000231 0.000000369 36 1 -0.000000067 0.000000027 0.000000026 37 1 0.000000401 -0.000000183 -0.000000116 38 1 0.000000589 -0.000000308 -0.000000025 39 1 0.000000783 -0.000000458 0.000000077 40 1 0.000000497 -0.000000387 0.000000299 41 1 0.000000295 -0.000000235 0.000000194 42 1 -0.000000223 0.000000188 -0.000000197 43 1 -0.000000131 0.000000175 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000017 Search for a local minimum. Step number 148 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 148 DE= 6.82D-12 DEPred=-1.68D-12 R=-4.07D+00 Trust test=-4.07D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.41918734D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002570 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07439 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.253258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176972 5.324020 7.730575 2 9 0 -0.344253 7.440160 1.384534 3 9 0 2.915354 10.184018 4.809390 4 8 0 2.686183 5.923225 5.016099 5 1 0 1.735407 5.738938 4.989466 6 7 0 5.236107 6.059179 1.637514 7 7 0 4.965884 8.136659 2.516511 8 7 0 4.761266 7.181194 3.467745 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245781 7.410729 1.445527 12 6 0 4.924331 5.954573 2.918374 13 6 0 4.394759 7.545818 4.820637 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417226 3.178971 17 6 0 0.432388 8.130340 2.249845 18 6 0 0.407833 9.530790 2.237803 19 6 0 1.238044 10.189715 3.119849 20 6 0 2.024338 9.510130 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745901 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077571 6.425056 12.172560 27 6 0 0.734531 6.900028 13.431553 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762320 9.173458 12.570017 30 6 0 1.104881 8.688511 11.315137 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470910 7.871223 0.493522 33 1 0 4.804868 5.041985 3.483013 34 1 0 1.166300 6.335717 3.134648 35 1 0 -0.299557 10.040786 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592152 4.604222 9.982735 38 1 0 1.201865 5.356305 12.037508 39 1 0 0.591743 6.210780 14.256195 40 1 0 0.638832 10.238800 12.729910 41 1 0 1.251186 9.371924 10.487409 42 1 0 4.648195 8.594787 4.955047 43 1 0 4.966106 6.936347 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754262 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695084 4.042804 4.722346 8 N 5.319717 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943440 4.638232 5.260904 12 C 5.576993 5.684858 5.049767 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928564 8.468973 7.352169 7.245712 27 C 6.088151 12.107278 9.480626 8.693845 8.580135 28 C 6.798244 12.317180 9.330748 9.185171 9.089407 29 C 6.343470 11.372944 8.116903 8.445528 8.378996 30 C 5.031726 10.113122 6.916581 7.058696 7.007971 31 C 8.225624 13.629194 10.574158 10.612582 10.509747 32 H 8.349444 5.898801 5.523279 5.657129 6.222069 33 H 5.002716 6.055436 5.636492 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964433 8.859376 7.198943 7.078558 39 H 6.773700 12.964070 10.508468 9.478857 9.348950 40 H 7.177345 11.726738 8.241370 9.072966 9.020294 41 H 4.984250 9.441370 5.972340 6.624799 6.607604 42 H 4.950598 6.245500 2.355761 3.315187 4.079386 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124310 16 C 4.544878 3.908194 3.598614 5.629369 12.991934 17 C 5.266914 4.541336 4.596014 6.678351 13.789565 18 C 5.977012 4.774632 5.097621 6.925939 13.765797 19 C 5.936595 4.298354 4.646001 6.192457 12.976791 20 C 5.276630 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380525 8.392555 2.446184 5.404388 26 C 11.332011 10.549305 9.482360 3.731145 4.842262 27 C 12.651900 11.771649 10.750400 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946136 10.139627 4.228818 3.520029 30 C 10.846050 9.624328 8.787645 2.840786 4.844833 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044956 34 H 4.345253 4.249980 3.708041 5.831785 13.223412 35 H 6.819043 5.675831 6.109616 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221606 8.922145 7.689549 3.348689 7.728850 38 H 11.177165 10.608845 9.457293 4.089596 5.640516 39 H 13.447090 12.675263 11.606777 5.838269 3.496379 40 H 12.713985 11.289636 10.589197 4.865104 3.502314 41 H 10.255463 8.880319 8.148352 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418024 4.026422 3.610156 2.582516 1.401459 17 C 4.932901 5.035717 4.759309 3.858676 2.409051 18 C 5.341171 5.800971 5.148469 4.392152 2.816230 19 C 5.156363 5.618339 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656112 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816437 25 C 10.440075 9.061152 7.016734 6.190188 7.090645 26 C 11.550530 10.032890 8.143133 7.334170 8.308107 27 C 12.817059 11.356727 9.378815 8.593872 9.504051 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122826 10.992624 8.711872 7.961547 8.634234 30 C 10.779099 9.621239 7.369367 6.586030 7.302406 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522325 9.867791 8.189735 7.385169 8.449947 39 H 13.682586 12.140146 10.260361 9.483563 10.437560 40 H 12.512364 11.531970 9.160553 8.449956 8.999850 41 H 10.077633 9.080781 6.732683 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076699 7.444529 6.350605 25 C 7.919043 8.924041 9.173561 8.481151 7.461418 26 C 9.048755 10.088832 10.430414 9.805610 8.779362 27 C 10.275368 11.253246 11.503377 10.835442 9.863223 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563068 10.378001 10.344467 9.516552 8.661261 30 C 8.235248 9.107322 9.142937 8.332712 7.410634 31 C 11.874681 12.704810 12.722646 11.944649 11.101136 32 H 5.080574 5.342146 5.606375 5.494558 5.187976 33 H 4.342714 5.493380 6.405766 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095135 10.202241 10.681341 10.143363 9.077818 39 H 11.158353 12.159875 12.469885 11.843472 10.861282 40 H 9.973805 10.692052 10.518505 9.628849 8.861468 41 H 7.565639 8.370748 8.294123 7.412819 6.527026 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650920 7.248796 8.696734 34 H 3.901320 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982448 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936093 7.128258 43 H 2.765433 3.474371 5.223347 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811921 14.033680 13.027217 11.697757 33 H 9.555828 10.908410 11.468516 10.769629 9.398363 34 H 9.038789 10.321391 10.698952 9.861144 8.512333 35 H 11.270748 12.297703 12.211105 11.068533 9.921843 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339640 9.488948 9.597131 8.568703 7.281113 43 H 7.718088 8.967564 9.323442 8.503250 7.176486 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088310 5.278542 3.877406 0.000000 35 H 13.419809 6.261023 7.391823 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263578 7.076420 10.179768 38 H 4.588183 12.562372 9.287617 8.956642 11.550644 39 H 2.678195 14.696072 11.626606 11.137079 13.265695 40 H 2.681361 13.367258 11.395957 10.372142 11.184374 41 H 4.606064 10.951527 8.968757 7.955429 9.059483 42 H 10.921241 4.594084 3.848874 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516233 10.423515 8.900914 43 H 3.316838 6.057357 7.686064 9.792392 9.029876 41 42 43 41 H 0.000000 42 H 6.538398 0.000000 43 H 6.660009 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697421746 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000036 0.000021 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 0.000000148 -0.000000032 -0.000000124 2 9 -0.000000552 0.000000232 0.000000244 3 9 -0.000000273 0.000000176 0.000000083 4 8 -0.000000066 0.000000167 -0.000000134 5 1 -0.000000217 0.000000074 -0.000000066 6 7 -0.000000455 0.000000422 -0.000000475 7 7 -0.000000483 0.000000290 -0.000000221 8 7 -0.000000310 0.000000315 -0.000000285 9 7 0.000000182 -0.000000082 0.000000015 10 7 0.000000861 -0.000000591 0.000000287 11 6 -0.000000534 0.000000368 -0.000000309 12 6 -0.000000383 0.000000372 -0.000000324 13 6 -0.000000204 0.000000183 -0.000000234 14 6 -0.000000195 0.000000150 -0.000000118 15 6 -0.000000315 0.000000029 0.000000023 16 6 -0.000000343 0.000000195 0.000000109 17 6 -0.000000436 0.000000328 0.000000254 18 6 -0.000000516 0.000000175 0.000000312 19 6 -0.000000572 0.000000163 0.000000116 20 6 -0.000000326 0.000000145 0.000000156 21 6 -0.000000038 0.000000043 -0.000000046 22 6 0.000000081 -0.000000068 -0.000000004 23 6 0.000000317 -0.000000179 -0.000000105 24 6 0.000000317 -0.000000181 0.000000038 25 6 0.000000424 -0.000000251 0.000000062 26 6 0.000000555 -0.000000328 0.000000074 27 6 0.000000663 -0.000000386 0.000000089 28 6 0.000000647 -0.000000443 0.000000197 29 6 0.000000524 -0.000000380 0.000000259 30 6 0.000000410 -0.000000272 0.000000161 31 6 0.000000774 -0.000000500 0.000000277 32 1 -0.000000649 0.000000457 -0.000000315 33 1 -0.000000265 0.000000244 -0.000000403 34 1 -0.000000339 0.000000179 0.000000019 35 1 -0.000000580 0.000000213 0.000000404 36 1 -0.000000079 0.000000030 0.000000055 37 1 0.000000398 -0.000000205 -0.000000101 38 1 0.000000574 -0.000000336 -0.000000037 39 1 0.000000772 -0.000000470 0.000000080 40 1 0.000000505 -0.000000362 0.000000302 41 1 0.000000313 -0.000000223 0.000000187 42 1 -0.000000232 0.000000186 -0.000000185 43 1 -0.000000100 0.000000151 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000022 Search for a local minimum. Step number 149 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 149 DE= -1.05D-11 DEPred=-3.25D-12 R= 3.21D+00 Trust test= 3.21D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.72902002D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003258 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00005 -0.00005 -3.08458 D80 0.05684 -0.00000 0.00000 -0.00005 -0.00005 0.05680 D81 0.06746 -0.00000 0.00000 -0.00005 -0.00005 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00005 -0.00005 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.250200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176984 5.324019 7.730579 2 9 0 -0.344253 7.440131 1.384538 3 9 0 2.915337 10.184018 4.809388 4 8 0 2.686196 5.923224 5.016103 5 1 0 1.735421 5.738931 4.989469 6 7 0 5.236110 6.059199 1.637507 7 7 0 4.965880 8.136676 2.516511 8 7 0 4.761267 7.181208 3.467743 9 7 0 1.865145 7.709362 8.759099 10 7 0 -0.067844 9.174048 15.990751 11 6 0 5.245778 7.410750 1.445524 12 6 0 4.924336 5.954589 2.918368 13 6 0 4.394761 7.545827 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114295 4.089123 16 6 0 1.182033 7.417211 3.178973 17 6 0 0.432384 8.130318 2.249847 18 6 0 0.407818 9.530768 2.237804 19 6 0 1.238024 10.189700 3.119849 20 6 0 2.024324 9.510122 4.007809 21 6 0 2.527479 7.837071 6.468331 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745910 5.482401 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077514 6.425052 12.172548 27 6 0 0.734474 6.900027 13.431540 28 6 0 0.573809 8.280423 13.638678 29 6 0 0.762377 9.173464 12.570029 30 6 0 1.104937 8.688516 11.315149 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470904 7.871247 0.493520 33 1 0 4.804878 5.041999 3.483004 34 1 0 1.166310 6.335701 3.134651 35 1 0 -0.299576 10.040758 1.586732 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592167 4.604220 9.982739 38 1 0 1.201759 5.356297 12.037486 39 1 0 0.591640 6.210776 14.256172 40 1 0 0.638933 10.238810 12.729931 41 1 0 1.251285 9.371931 10.487431 42 1 0 4.648191 8.594798 4.955047 43 1 0 4.966114 6.936358 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857424 5.754252 5.697451 4.235028 4.857267 7 N 6.547937 5.473942 3.695081 4.042807 4.722348 8 N 5.319722 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616466 11.772659 11.665333 11 C 7.298894 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684848 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768702 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616445 6.110571 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928539 8.468975 7.352169 7.245704 27 C 6.088152 12.107255 9.480626 8.693845 8.580128 28 C 6.798245 12.317178 9.330744 9.185171 9.089408 29 C 6.343471 11.372963 8.116896 8.445528 8.379005 30 C 5.031726 10.113143 6.916574 7.058697 7.007980 31 C 8.225625 13.629193 10.574154 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002724 6.055423 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964389 8.859382 7.198943 7.078542 39 H 6.773701 12.964034 10.508470 9.478857 9.348939 40 H 7.177346 11.726773 8.241360 9.072966 9.020308 41 H 4.984250 9.441411 5.972330 6.624801 6.607622 42 H 4.950600 6.245501 2.355764 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822904 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544871 3.908194 3.598611 5.629369 12.991933 17 C 5.266904 4.541336 4.596010 6.678350 13.789563 18 C 5.977002 4.774631 5.097617 6.925937 13.765793 19 C 5.936587 4.298352 4.645998 6.192455 12.976786 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844118 2.312913 7.792435 24 C 8.911353 8.073191 7.028857 1.348192 6.880465 25 C 10.334499 9.380525 8.392558 2.446184 5.404389 26 C 11.332027 10.549317 9.482375 3.731146 4.842262 27 C 12.651914 11.771659 10.750413 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946123 10.139617 4.228816 3.520029 30 C 10.846043 9.624315 8.787634 2.840784 4.844833 31 C 14.470650 13.311248 12.437704 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602577 14.044963 34 H 4.345246 4.249981 3.708039 5.831786 13.223413 35 H 6.819033 5.675829 6.109612 7.846290 14.431932 36 H 6.330981 4.816758 4.216970 2.561369 9.748713 37 H 9.221614 8.922149 7.689554 3.348689 7.728854 38 H 11.177192 10.608869 9.457320 4.089599 5.640515 39 H 13.447110 12.675280 11.606797 5.838270 3.496379 40 H 12.713970 11.289614 10.589178 4.865102 3.502314 41 H 10.255446 8.880295 8.148329 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932897 5.035707 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877001 7.209605 5.656116 4.771184 5.907397 24 C 9.076758 7.634828 5.698008 4.821301 5.816436 25 C 10.440077 9.061157 7.016737 6.190188 7.090643 26 C 11.550543 10.032907 8.143149 7.334172 8.308099 27 C 12.817070 11.356742 9.378829 8.593873 9.504043 28 C 13.086505 11.800917 9.638317 8.875975 9.655148 29 C 12.122815 10.992617 8.711860 7.961545 8.634238 30 C 10.779088 9.621232 7.369354 6.586027 7.302411 31 C 14.461244 13.210608 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544330 3.783488 3.837948 2.805651 2.179403 35 H 6.139041 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701006 7.926675 6.569238 5.719339 6.871107 38 H 11.522349 9.867819 8.189764 7.385174 8.449935 39 H 13.682603 12.140169 10.260382 9.483566 10.437550 40 H 12.512345 11.531956 9.160532 8.449952 8.999858 41 H 10.077613 9.080762 6.732656 5.969641 6.562234 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143859 5.516282 4.321195 23 C 6.512953 7.711416 8.311473 7.842804 6.713989 24 C 6.612307 7.705742 8.076696 7.444525 6.350603 25 C 7.919041 8.924038 9.173557 8.481147 7.461415 26 C 9.048739 10.088811 10.430393 9.805595 8.779354 27 C 10.275355 11.253227 11.503357 10.835428 9.863215 28 C 10.512873 11.390698 11.470433 10.711316 9.816812 29 C 9.563079 10.378015 10.344479 9.516559 8.661263 30 C 8.235261 9.107338 9.142951 8.332720 7.410636 31 C 11.874680 12.704808 12.722642 11.944645 11.101132 32 H 5.080573 5.342143 5.606370 5.494552 5.187971 33 H 4.342703 5.493368 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095109 10.202206 10.681307 10.143341 9.077808 39 H 11.158333 12.159845 12.469856 11.843452 10.861271 40 H 9.973825 10.692079 10.518530 9.628863 8.861473 41 H 7.565665 8.370781 8.294155 7.412839 6.527035 42 H 4.068833 5.030594 5.122520 4.188186 2.935942 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770208 2.428847 30 C 5.122522 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076463 11.420408 33 H 4.680934 5.300455 6.650930 7.248804 8.696742 34 H 3.901322 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250809 8.982443 10.017711 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906557 6.133698 5.936094 7.128258 43 H 2.765435 3.474375 5.223354 5.385125 6.698594 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561570 13.811930 14.033679 13.027205 11.697746 33 H 9.555848 10.908429 11.468524 10.769625 9.398358 34 H 9.038774 10.321379 10.698952 9.861157 8.512347 35 H 11.270723 12.297680 12.211101 11.068548 9.921861 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230910 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339656 9.488961 9.597128 8.568685 7.281094 43 H 7.718114 8.967587 9.323446 8.503237 7.176471 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088310 5.278542 3.877395 0.000000 35 H 13.419804 6.261017 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863210 37 H 6.619141 10.759338 7.263588 7.076418 10.179762 38 H 4.588183 12.562394 9.287648 8.956616 11.550603 39 H 2.678195 14.696087 11.626631 11.137059 13.265660 40 H 2.681361 13.367238 11.395946 10.372164 11.184405 41 H 4.606064 10.951507 8.968741 7.955456 9.059522 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119607 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516263 10.423536 8.900885 43 H 3.316839 6.057363 7.686108 9.792425 9.029850 41 42 43 41 H 0.000000 42 H 6.538362 0.000000 43 H 6.659975 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1699010951 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000045 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3237 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2336 1657. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000160 -0.000000060 -0.000000142 2 9 -0.000000544 0.000000235 0.000000241 3 9 -0.000000318 0.000000094 0.000000051 4 8 -0.000000231 0.000000067 -0.000000162 5 1 -0.000000028 0.000000121 -0.000000055 6 7 -0.000000512 0.000000351 -0.000000286 7 7 -0.000000424 0.000000392 -0.000000283 8 7 -0.000000357 0.000000219 -0.000000285 9 7 0.000000184 -0.000000147 0.000000056 10 7 0.000000854 -0.000000565 0.000000353 11 6 -0.000000550 0.000000453 -0.000000331 12 6 -0.000000306 0.000000232 -0.000000421 13 6 -0.000000212 0.000000192 -0.000000213 14 6 -0.000000141 0.000000092 -0.000000041 15 6 -0.000000280 0.000000318 0.000000076 16 6 -0.000000399 0.000000161 0.000000063 17 6 -0.000000541 0.000000054 0.000000141 18 6 -0.000000541 0.000000254 0.000000250 19 6 -0.000000312 0.000000206 0.000000401 20 6 -0.000000378 0.000000180 0.000000080 21 6 -0.000000069 0.000000030 0.000000007 22 6 0.000000088 -0.000000003 -0.000000066 23 6 0.000000306 -0.000000124 -0.000000043 24 6 0.000000293 -0.000000169 -0.000000018 25 6 0.000000432 -0.000000277 0.000000089 26 6 0.000000570 -0.000000337 0.000000019 27 6 0.000000684 -0.000000417 0.000000130 28 6 0.000000654 -0.000000404 0.000000213 29 6 0.000000504 -0.000000357 0.000000214 30 6 0.000000400 -0.000000281 0.000000184 31 6 0.000000770 -0.000000547 0.000000192 32 1 -0.000000652 0.000000474 -0.000000317 33 1 -0.000000261 0.000000317 -0.000000416 34 1 -0.000000339 0.000000186 0.000000042 35 1 -0.000000646 0.000000237 0.000000358 36 1 -0.000000064 0.000000023 0.000000016 37 1 0.000000402 -0.000000179 -0.000000119 38 1 0.000000594 -0.000000300 -0.000000023 39 1 0.000000787 -0.000000453 0.000000072 40 1 0.000000495 -0.000000398 0.000000296 41 1 0.000000290 -0.000000240 0.000000195 42 1 -0.000000221 0.000000186 -0.000000201 43 1 -0.000000142 0.000000183 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000854 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000029 Search for a local minimum. Step number 150 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 150 DE= -1.82D-12 DEPred=-5.25D-12 R= 3.46D-01 Trust test= 3.46D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-9.87511694D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004315 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61984 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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0.00000 0.00000 0.00007 0.00007 0.06747 D82 -3.07440 0.00000 0.00000 0.00007 0.00007 -3.07433 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.196172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324020 7.730574 2 9 0 -0.344253 7.440169 1.384533 3 9 0 2.915360 10.184018 4.809391 4 8 0 2.686179 5.923226 5.016098 5 1 0 1.735403 5.738941 4.989465 6 7 0 5.236106 6.059172 1.637516 7 7 0 4.965885 8.136653 2.516512 8 7 0 4.761265 7.181190 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174040 15.990753 11 6 0 5.245782 7.410722 1.445528 12 6 0 4.924329 5.954567 2.918376 13 6 0 4.394759 7.545815 4.820638 14 6 0 2.881727 7.326968 5.121203 15 6 0 1.988130 8.114306 4.089122 16 6 0 1.182030 7.417231 3.178970 17 6 0 0.432389 8.130347 2.249844 18 6 0 0.407838 9.530797 2.237803 19 6 0 1.238050 10.189720 3.119849 20 6 0 2.024342 9.510132 4.007809 21 6 0 2.527476 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745899 5.482403 9.372281 24 6 0 1.628202 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077590 6.425057 12.172564 27 6 0 0.734550 6.900029 13.431557 28 6 0 0.573809 8.280419 13.638679 29 6 0 0.762302 9.173456 12.570013 30 6 0 1.104863 8.688510 11.315133 31 6 0 0.219765 8.774270 14.936544 32 1 0 5.470913 7.871215 0.493523 33 1 0 4.804865 5.041981 3.483015 34 1 0 1.166296 6.335722 3.134647 35 1 0 -0.299551 10.040795 1.586731 36 1 0 2.528201 8.913196 6.597672 37 1 0 1.592147 4.604222 9.982733 38 1 0 1.201900 5.356308 12.037516 39 1 0 0.591777 6.210782 14.256203 40 1 0 0.638799 10.238797 12.729903 41 1 0 1.251154 9.371922 10.487401 42 1 0 4.648197 8.594784 4.955047 43 1 0 4.966104 6.936343 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271955 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857414 5.754265 5.697457 4.235024 4.857267 7 N 6.547932 5.473942 3.695085 4.042803 4.722345 8 N 5.319715 5.520251 3.771520 2.878515 3.681244 9 N 2.616288 7.703122 4.777766 4.227816 4.255529 10 N 9.385755 14.711369 11.616472 11.772659 11.665331 11 C 7.298886 5.590445 4.943441 4.638230 5.260903 12 C 5.576991 5.684861 5.049768 3.067693 3.808564 13 C 4.280501 5.854589 3.024709 2.364370 3.219545 14 C 3.364119 4.937861 2.874212 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805273 2.529975 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485618 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928573 8.468973 7.352169 7.245715 27 C 6.088151 12.107285 9.480626 8.693845 8.580137 28 C 6.798244 12.317181 9.330749 9.185171 9.089406 29 C 6.343470 11.372938 8.116905 8.445527 8.378993 30 C 5.031726 10.113116 6.916583 7.058696 7.007967 31 C 8.225623 13.629195 10.574160 10.612582 10.509746 32 H 8.349442 5.898801 5.523281 5.657128 6.222068 33 H 5.002713 6.055440 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723243 5.253965 5.122581 38 H 4.416056 10.964448 8.859375 7.198943 7.078563 39 H 6.773700 12.964082 10.508468 9.478858 9.348954 40 H 7.177345 11.726727 8.241373 9.072965 9.020289 41 H 4.984249 9.441356 5.972343 6.624799 6.607598 42 H 4.950598 6.245499 2.355760 3.315187 4.079386 43 H 3.904142 6.752723 3.907096 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050059 6.983342 6.055154 0.000000 10 N 15.615688 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062642 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558871 3.367585 2.991170 4.689112 12.124310 16 C 4.544880 3.908194 3.598615 5.629370 12.991934 17 C 5.266916 4.541336 4.596015 6.678352 13.789566 18 C 5.977015 4.774632 5.097622 6.925939 13.765798 19 C 5.936598 4.298355 4.646002 6.192457 12.976792 20 C 5.276632 3.572547 3.634060 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779558 5.883872 4.869693 1.343314 8.930028 23 C 8.505340 8.025892 6.844111 2.312913 7.792433 24 C 8.911346 8.073189 7.028852 1.348192 6.880465 25 C 10.334492 9.380524 8.392554 2.446184 5.404388 26 C 11.332006 10.549301 9.482355 3.731144 4.842262 27 C 12.651895 11.771646 10.750396 4.874950 3.516312 28 C 13.065178 11.958830 11.054002 5.079760 2.596639 29 C 12.216104 10.946140 10.139630 4.228818 3.520029 30 C 10.846053 9.624332 8.787649 2.840787 4.844833 31 C 14.470646 13.311252 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508766 33 H 2.150934 3.246083 2.139708 6.602571 14.044954 34 H 4.345254 4.249979 3.708042 5.831785 13.223412 35 H 6.819047 5.675832 6.109617 7.846292 14.431937 36 H 6.330984 4.816762 4.216973 2.561370 9.748716 37 H 9.221604 8.922144 7.689547 3.348689 7.728849 38 H 11.177157 10.608837 9.457284 4.089595 5.640516 39 H 13.447083 12.675258 11.606770 5.838268 3.496379 40 H 12.713990 11.289643 10.589204 4.865105 3.502314 41 H 10.255469 8.880327 8.148359 2.475504 5.662667 42 H 4.216749 2.501452 2.055017 4.795849 12.015133 43 H 3.994596 3.239328 2.082120 4.546570 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302750 1.558043 0.000000 15 C 4.253929 3.828366 2.578791 1.575948 0.000000 16 C 4.418024 4.026424 3.610157 2.582516 1.401459 17 C 4.932903 5.035719 4.759310 3.858676 2.409051 18 C 5.341172 5.800973 5.148469 4.392152 2.816230 19 C 5.156364 5.618341 4.455079 3.860368 2.410280 20 C 4.620658 4.715807 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576965 2.583063 3.655375 23 C 8.876994 7.209595 5.656111 4.771183 5.907399 24 C 9.076754 7.634821 5.698003 4.821300 5.816438 25 C 10.440075 9.061150 7.016733 6.190188 7.090646 26 C 11.550526 10.032884 8.143127 7.334169 8.308109 27 C 12.817055 11.356722 9.378811 8.593871 9.504053 28 C 13.086505 11.800911 9.638316 8.875975 9.655151 29 C 12.122829 10.992626 8.711876 7.961548 8.634233 30 C 10.779102 9.621242 7.369371 6.586031 7.302404 31 C 14.461246 13.210603 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406359 4.211953 34 H 4.544332 3.783498 3.837950 2.805651 2.179403 35 H 6.139050 6.764573 6.222509 5.475206 3.899590 36 H 6.015585 5.294538 2.917468 2.195691 2.687513 37 H 9.700998 7.926665 6.569234 5.719339 6.871110 38 H 11.522317 9.867781 8.189726 7.385167 8.449951 39 H 13.682580 12.140139 10.260354 9.483562 10.437564 40 H 12.512370 11.531975 9.160560 8.449957 8.999847 41 H 10.077640 9.080786 6.732691 5.969647 6.562219 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366955 0.000000 21 C 3.578599 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512958 7.711422 8.311480 7.842809 6.713992 24 C 6.612310 7.705747 8.076701 7.444530 6.350605 25 C 7.919044 8.924043 9.173563 8.481152 7.461419 26 C 9.048760 10.088839 10.430420 9.805614 8.779365 27 C 10.275372 11.253252 11.503383 10.835446 9.863226 28 C 10.512875 11.390701 11.470439 10.711322 9.816816 29 C 9.563064 10.377997 10.344463 9.516550 8.661261 30 C 8.235244 9.107317 9.142932 8.332709 7.410633 31 C 11.874682 12.704811 12.722647 11.944651 11.101137 32 H 5.080575 5.342146 5.606376 5.494559 5.187977 33 H 4.342717 5.493383 6.405769 6.273219 5.288771 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889671 4.887313 3.922914 2.705105 37 H 7.373765 8.577656 9.255144 8.855639 7.743027 38 H 9.095143 10.202253 10.681352 10.143370 9.077822 39 H 11.158360 12.159884 12.469895 11.843478 10.861285 40 H 9.973798 10.692044 10.518497 9.628844 8.861467 41 H 7.565631 8.370737 8.294113 7.412813 6.527024 42 H 4.068832 5.030592 5.122517 4.188182 2.935939 43 H 4.478336 5.719134 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981648 3.770207 2.428847 30 C 5.122527 4.178522 3.803251 2.488641 1.405682 31 C 8.826922 7.775721 6.642777 5.716901 4.240821 32 H 6.660578 7.865572 9.920409 10.076459 11.420407 33 H 4.680933 5.300450 6.650918 7.248794 8.696732 34 H 3.901320 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250816 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487506 3.784270 4.076349 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474370 5.223344 5.385116 6.698585 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561555 13.811918 14.033681 13.027221 11.697761 33 H 9.555822 10.908405 11.468514 10.769630 9.398364 34 H 9.038794 10.321395 10.698952 9.861140 8.512328 35 H 11.270756 12.297710 12.211107 11.068528 9.921837 36 H 6.274912 7.346564 7.334564 6.233378 4.932627 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339635 9.488944 9.597131 8.568708 7.281119 43 H 7.718080 8.967557 9.323440 8.503254 7.176491 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889393 4.169563 0.000000 34 H 12.088309 5.278542 3.877410 0.000000 35 H 13.419810 6.261024 7.391826 4.274613 0.000000 36 H 8.653610 6.856086 5.465400 4.526665 5.863206 37 H 6.619137 10.759330 7.263575 7.076421 10.179769 38 H 4.588183 12.562365 9.287606 8.956651 11.550657 39 H 2.678195 14.696066 11.626598 11.137086 13.265707 40 H 2.681361 13.367265 11.395961 10.372135 11.184364 41 H 4.606064 10.951534 8.968762 7.955420 9.059471 42 H 10.921242 4.594084 3.848874 4.532201 6.157654 43 H 10.699448 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633432 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552199 6.340681 4.963384 4.307750 0.000000 41 H 4.119621 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516223 10.423508 8.900923 43 H 3.316837 6.057355 7.686050 9.792381 9.029884 41 42 43 41 H 0.000000 42 H 6.538409 0.000000 43 H 6.660020 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1696993416 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000060 0.000035 -0.000020 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2528 1738. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.21D-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 0.000000140 -0.000000023 -0.000000106 2 9 -0.000000563 0.000000225 0.000000232 3 9 -0.000000350 0.000000127 0.000000015 4 8 -0.000000017 0.000000170 -0.000000130 5 1 -0.000000264 0.000000074 -0.000000068 6 7 -0.000000451 0.000000410 -0.000000469 7 7 -0.000000493 0.000000322 -0.000000241 8 7 -0.000000291 0.000000289 -0.000000293 9 7 0.000000170 -0.000000103 0.000000044 10 7 0.000000866 -0.000000603 0.000000258 11 6 -0.000000535 0.000000363 -0.000000293 12 6 -0.000000400 0.000000378 -0.000000334 13 6 -0.000000194 0.000000197 -0.000000209 14 6 -0.000000223 0.000000114 -0.000000130 15 6 -0.000000305 0.000000062 0.000000019 16 6 -0.000000338 0.000000168 0.000000115 17 6 -0.000000450 0.000000309 0.000000251 18 6 -0.000000519 0.000000174 0.000000304 19 6 -0.000000553 0.000000187 0.000000145 20 6 -0.000000231 0.000000204 0.000000230 21 6 -0.000000036 0.000000063 -0.000000031 22 6 0.000000082 -0.000000092 0.000000009 23 6 0.000000317 -0.000000153 -0.000000121 24 6 0.000000328 -0.000000178 0.000000046 25 6 0.000000426 -0.000000250 0.000000039 26 6 0.000000565 -0.000000313 0.000000041 27 6 0.000000674 -0.000000458 0.000000055 28 6 0.000000656 -0.000000456 0.000000146 29 6 0.000000539 -0.000000346 0.000000198 30 6 0.000000413 -0.000000304 0.000000146 31 6 0.000000741 -0.000000440 0.000000431 32 1 -0.000000647 0.000000455 -0.000000320 33 1 -0.000000265 0.000000245 -0.000000408 34 1 -0.000000339 0.000000160 0.000000010 35 1 -0.000000593 0.000000228 0.000000385 36 1 -0.000000082 0.000000032 0.000000061 37 1 0.000000401 -0.000000197 -0.000000109 38 1 0.000000571 -0.000000335 -0.000000032 39 1 0.000000768 -0.000000479 0.000000105 40 1 0.000000500 -0.000000342 0.000000314 41 1 0.000000312 -0.000000221 0.000000195 42 1 -0.000000237 0.000000196 -0.000000182 43 1 -0.000000090 0.000000141 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000025 Search for a local minimum. Step number 151 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 151 DE= 2.27D-12 DEPred=-9.20D-12 R=-2.47D-01 Trust test=-2.47D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.03645520D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003288 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 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-0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00005 -0.00005 -3.08457 D80 0.05686 -0.00000 0.00000 -0.00005 -0.00005 0.05681 D81 0.06747 -0.00000 0.00000 -0.00005 -0.00005 0.06742 D82 -3.07433 -0.00000 0.00000 -0.00005 -0.00005 -3.07439 D83 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.498151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344252 7.440139 1.384535 3 9 0 2.915341 10.184018 4.809389 4 8 0 2.686191 5.923224 5.016102 5 1 0 1.735415 5.738933 4.989468 6 7 0 5.236108 6.059194 1.637509 7 7 0 4.965882 8.136671 2.516512 8 7 0 4.761266 7.181204 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990753 11 6 0 5.245779 7.410745 1.445526 12 6 0 4.924333 5.954584 2.918369 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182033 7.417215 3.178971 17 6 0 0.432386 8.130325 2.249845 18 6 0 0.407824 9.530775 2.237802 19 6 0 1.238031 10.189704 3.119848 20 6 0 2.024329 9.510124 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372285 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077532 6.425053 12.172552 27 6 0 0.734492 6.900027 13.431544 28 6 0 0.573810 8.280422 13.638679 29 6 0 0.762359 9.173462 12.570026 30 6 0 1.104920 8.688514 11.315146 31 6 0 0.219767 8.774275 14.936544 32 1 0 5.470907 7.871241 0.493521 33 1 0 4.804872 5.041995 3.483006 34 1 0 1.166307 6.335706 3.134649 35 1 0 -0.299568 10.040766 1.586729 36 1 0 2.528197 8.913195 6.597673 37 1 0 1.592163 4.604221 9.982738 38 1 0 1.201793 5.356300 12.037494 39 1 0 0.591674 6.210777 14.256180 40 1 0 0.638902 10.238807 12.729925 41 1 0 1.251254 9.371929 10.487424 42 1 0 4.648192 8.594794 4.955048 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857422 5.754253 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255530 10 N 9.385756 14.711371 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576998 5.684848 5.049764 3.067694 3.808563 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115092 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883936 25 C 4.012792 9.845777 7.107444 6.396317 6.323454 26 C 4.706612 10.928549 8.468975 7.352169 7.245706 27 C 6.088152 12.107264 9.480626 8.693845 8.580130 28 C 6.798244 12.317181 9.330745 9.185171 9.089408 29 C 6.343471 11.372959 8.116899 8.445528 8.379002 30 C 5.031726 10.113138 6.916577 7.058697 7.007978 31 C 8.225624 13.629196 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657133 6.222071 33 H 5.002721 6.055423 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964405 8.859380 7.198943 7.078547 39 H 6.773701 12.964048 10.508470 9.478857 9.348943 40 H 7.177346 11.726764 8.241363 9.072966 9.020304 41 H 4.984250 9.441400 5.972333 6.624800 6.607616 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689112 12.124309 16 C 4.544871 3.908194 3.598612 5.629370 12.991935 17 C 5.266905 4.541336 4.596010 6.678352 13.789566 18 C 5.977003 4.774631 5.097617 6.925939 13.765797 19 C 5.936587 4.298352 4.645998 6.192456 12.976789 20 C 5.276625 3.572544 3.634056 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332022 10.549313 9.482370 3.731145 4.842262 27 C 12.651909 11.771656 10.750409 4.874951 3.516312 28 C 13.065181 11.958827 11.054003 5.079759 2.596639 29 C 12.216097 10.946126 10.139620 4.228817 3.520029 30 C 10.846045 9.624319 8.787637 2.840785 4.844834 31 C 14.470649 13.311249 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044961 34 H 4.345247 4.249981 3.708039 5.831787 13.223415 35 H 6.819033 5.675829 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748714 37 H 9.221612 8.922148 7.689552 3.348689 7.728853 38 H 11.177184 10.608861 9.457311 4.089598 5.640516 39 H 13.447104 12.675274 11.606790 5.838269 3.496379 40 H 12.713975 11.289620 10.589184 4.865102 3.502314 41 H 10.255451 8.880302 8.148336 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932897 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550539 10.032901 8.143143 7.334171 8.308102 27 C 12.817066 11.356737 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122818 10.992619 8.711863 7.961546 8.634238 30 C 10.779091 9.621234 7.369357 6.586028 7.302410 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211944 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139041 6.764561 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926673 6.569236 5.719339 6.871108 38 H 11.522341 9.867810 8.189754 7.385172 8.449939 39 H 13.682597 12.140161 10.260374 9.483565 10.437554 40 H 12.512350 11.531960 9.160538 8.449953 8.999856 41 H 10.077619 9.080768 6.732664 5.969642 6.562232 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924041 9.173560 8.481149 7.461417 26 C 9.048745 10.088819 10.430401 9.805601 8.779358 27 C 10.275360 11.253235 11.503365 10.835433 9.863219 28 C 10.512875 11.390701 11.470437 10.711319 9.816814 29 C 9.563077 10.378013 10.344478 9.516558 8.661263 30 C 8.235258 9.107335 9.142949 8.332719 7.410637 31 C 11.874682 12.704811 12.722645 11.944648 11.101134 32 H 5.080573 5.342143 5.606370 5.494552 5.187972 33 H 4.342704 5.493369 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095118 10.202219 10.681319 10.143349 9.077812 39 H 11.158341 12.159857 12.469867 11.843460 10.861276 40 H 9.973820 10.692073 10.518524 9.628860 8.861473 41 H 7.565658 8.370773 8.294147 7.412834 6.527033 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029325 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300454 6.650927 7.248802 8.696739 34 H 3.901322 4.644150 6.322354 6.649232 8.022106 35 H 6.056277 7.133890 9.250812 8.982447 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811927 14.033679 13.027208 11.697749 33 H 9.555842 10.908423 11.468521 10.769627 9.398360 34 H 9.038780 10.321384 10.698954 9.861155 8.512344 35 H 11.270733 12.297690 12.211105 11.068546 9.921858 36 H 6.274915 7.346565 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568690 7.281099 43 H 7.718105 8.967579 9.323444 8.503241 7.176475 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088312 5.278542 3.877395 0.000000 35 H 13.419809 6.261017 7.391812 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263585 7.076419 10.179766 38 H 4.588183 12.562387 9.287638 8.956625 11.550618 39 H 2.678195 14.696082 11.626623 11.137067 13.265674 40 H 2.681361 13.367244 11.395950 10.372158 11.184398 41 H 4.606064 10.951513 8.968746 7.955449 9.059512 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699452 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516252 10.423528 8.900893 43 H 3.316839 6.057360 7.686093 9.792414 9.029858 41 42 43 41 H 0.000000 42 H 6.538373 0.000000 43 H 6.659985 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698619093 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000046 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 46. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1754 551. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.36D-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 0.000000161 -0.000000077 -0.000000136 2 9 -0.000000524 0.000000252 0.000000266 3 9 -0.000000216 0.000000179 0.000000138 4 8 -0.000000226 0.000000095 -0.000000155 5 1 -0.000000042 0.000000107 -0.000000057 6 7 -0.000000503 0.000000382 -0.000000348 7 7 -0.000000428 0.000000331 -0.000000258 8 7 -0.000000368 0.000000272 -0.000000258 9 7 0.000000187 -0.000000129 0.000000051 10 7 0.000000861 -0.000000574 0.000000329 11 6 -0.000000545 0.000000436 -0.000000339 12 6 -0.000000306 0.000000273 -0.000000396 13 6 -0.000000220 0.000000169 -0.000000251 14 6 -0.000000117 0.000000136 -0.000000079 15 6 -0.000000299 0.000000176 0.000000071 16 6 -0.000000399 0.000000203 0.000000058 17 6 -0.000000497 0.000000167 0.000000174 18 6 -0.000000531 0.000000210 0.000000283 19 6 -0.000000433 0.000000186 0.000000257 20 6 -0.000000459 0.000000109 0.000000034 21 6 -0.000000061 0.000000014 -0.000000025 22 6 0.000000078 0.000000001 -0.000000044 23 6 0.000000306 -0.000000146 -0.000000040 24 6 0.000000291 -0.000000171 -0.000000031 25 6 0.000000431 -0.000000282 0.000000105 26 6 0.000000568 -0.000000333 0.000000017 27 6 0.000000686 -0.000000443 0.000000127 28 6 0.000000658 -0.000000426 0.000000204 29 6 0.000000507 -0.000000334 0.000000202 30 6 0.000000408 -0.000000290 0.000000164 31 6 0.000000752 -0.000000519 0.000000259 32 1 -0.000000653 0.000000470 -0.000000310 33 1 -0.000000264 0.000000287 -0.000000401 34 1 -0.000000337 0.000000203 0.000000046 35 1 -0.000000607 0.000000212 0.000000397 36 1 -0.000000066 0.000000038 0.000000022 37 1 0.000000402 -0.000000182 -0.000000117 38 1 0.000000589 -0.000000301 -0.000000021 39 1 0.000000782 -0.000000450 0.000000077 40 1 0.000000495 -0.000000385 0.000000305 41 1 0.000000294 -0.000000234 0.000000193 42 1 -0.000000215 0.000000185 -0.000000198 43 1 -0.000000139 0.000000182 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000017 Search for a local minimum. Step number 152 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 152 DE= -2.00D-11 DEPred=-5.50D-12 R= 3.64D+00 Trust test= 3.64D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.57844599D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002928 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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-3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08457 0.00000 0.00000 0.00005 0.00005 -3.08452 D80 0.05681 0.00000 0.00000 0.00004 0.00004 0.05686 D81 0.06742 0.00000 0.00000 0.00005 0.00005 0.06747 D82 -3.07439 0.00000 0.00000 0.00005 0.00005 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.292306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324020 7.730574 2 9 0 -0.344253 7.440166 1.384533 3 9 0 2.915357 10.184018 4.809391 4 8 0 2.686180 5.923226 5.016098 5 1 0 1.735404 5.738940 4.989465 6 7 0 5.236106 6.059175 1.637515 7 7 0 4.965885 8.136656 2.516512 8 7 0 4.761266 7.181191 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067844 9.174041 15.990753 11 6 0 5.245781 7.410725 1.445528 12 6 0 4.924329 5.954569 2.918374 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417229 3.178970 17 6 0 0.432389 8.130344 2.249844 18 6 0 0.407836 9.530795 2.237803 19 6 0 1.238048 10.189718 3.119849 20 6 0 2.024340 9.510131 4.007809 21 6 0 2.527476 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077584 6.425056 12.172562 27 6 0 0.734544 6.900029 13.431556 28 6 0 0.573809 8.280419 13.638679 29 6 0 0.762308 9.173456 12.570015 30 6 0 1.104869 8.688510 11.315134 31 6 0 0.219765 8.774271 14.936545 32 1 0 5.470912 7.871219 0.493522 33 1 0 4.804865 5.041982 3.483014 34 1 0 1.166298 6.335720 3.134647 35 1 0 -0.299553 10.040791 1.586730 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592148 4.604222 9.982734 38 1 0 1.201888 5.356307 12.037513 39 1 0 0.591766 6.210781 14.256200 40 1 0 0.638811 10.238798 12.729905 41 1 0 1.251164 9.371923 10.487404 42 1 0 4.648197 8.594785 4.955047 43 1 0 4.966105 6.936344 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857415 5.754263 5.697456 4.235025 4.857267 7 N 6.547932 5.473941 3.695085 4.042803 4.722345 8 N 5.319716 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616472 11.772659 11.665332 11 C 7.298887 5.590444 4.943441 4.638231 5.260904 12 C 5.576992 5.684859 5.049767 3.067693 3.808564 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928570 8.468973 7.352169 7.245714 27 C 6.088151 12.107283 9.480626 8.693845 8.580136 28 C 6.798244 12.317181 9.330748 9.185171 9.089407 29 C 6.343470 11.372941 8.116904 8.445527 8.378994 30 C 5.031726 10.113118 6.916582 7.058696 7.007969 31 C 8.225624 13.629196 10.574159 10.612583 10.509747 32 H 8.349443 5.898800 5.523280 5.657128 6.222068 33 H 5.002715 6.055437 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723243 5.253965 5.122581 38 H 4.416056 10.964443 8.859375 7.198943 7.078561 39 H 6.773700 12.964079 10.508468 9.478858 9.348953 40 H 7.177345 11.726731 8.241372 9.072965 9.020291 41 H 4.984249 9.441361 5.972342 6.624799 6.607600 42 H 4.950598 6.245500 2.355761 3.315187 4.079387 43 H 3.904142 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627488 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689112 12.124310 16 C 4.544879 3.908194 3.598615 5.629370 12.991935 17 C 5.266914 4.541336 4.596014 6.678352 13.789566 18 C 5.977013 4.774632 5.097621 6.925939 13.765798 19 C 5.936596 4.298355 4.646001 6.192457 12.976792 20 C 5.276631 3.572547 3.634060 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505342 8.025892 6.844111 2.312913 7.792434 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404388 26 C 11.332008 10.549302 9.482357 3.731144 4.842262 27 C 12.651897 11.771647 10.750398 4.874951 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216103 10.946138 10.139629 4.228818 3.520029 30 C 10.846052 9.624331 8.787647 2.840786 4.844834 31 C 14.470647 13.311252 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345253 4.249979 3.708041 5.831786 13.223413 35 H 6.819045 5.675831 6.109616 7.846292 14.431938 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221605 8.922145 7.689548 3.348689 7.728850 38 H 11.177160 10.608840 9.457287 4.089596 5.640516 39 H 13.447086 12.675259 11.606773 5.838268 3.496379 40 H 12.713989 11.289640 10.589201 4.865105 3.502314 41 H 10.255467 8.880324 8.148356 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015132 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610156 2.582516 1.401459 17 C 4.932902 5.035718 4.759309 3.858676 2.409051 18 C 5.341171 5.800972 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876995 7.209596 5.656111 4.771183 5.907399 24 C 9.076755 7.634821 5.698004 4.821300 5.816438 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550528 10.032886 8.143129 7.334169 8.308108 27 C 12.817057 11.356724 9.378812 8.593871 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122828 10.992625 8.711874 7.961548 8.634233 30 C 10.779101 9.621241 7.369370 6.586031 7.302405 31 C 14.461246 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544331 3.783497 3.837950 2.805651 2.179403 35 H 6.139048 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926667 6.569234 5.719339 6.871110 38 H 11.522320 9.867785 8.189729 7.385168 8.449950 39 H 13.682582 12.140142 10.260356 9.483563 10.437563 40 H 12.512368 11.531974 9.160557 8.449957 8.999848 41 H 10.077638 9.080785 6.732688 5.969647 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711422 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173563 8.481152 7.461418 26 C 9.048758 10.088837 10.430418 9.805613 8.779364 27 C 10.275371 11.253251 11.503381 10.835445 9.863225 28 C 10.512875 11.390702 11.470439 10.711322 9.816816 29 C 9.563066 10.377999 10.344465 9.516551 8.661261 30 C 8.235246 9.107319 9.142934 8.332710 7.410633 31 C 11.874682 12.704811 12.722647 11.944651 11.101137 32 H 5.080574 5.342146 5.606375 5.494558 5.187977 33 H 4.342715 5.493381 6.405767 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095141 10.202249 10.681348 10.143368 9.077821 39 H 11.158359 12.159881 12.469892 11.843476 10.861284 40 H 9.973801 10.692047 10.518500 9.628846 8.861467 41 H 7.565634 8.370741 8.294116 7.412815 6.527024 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650919 7.248795 8.696733 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250816 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076349 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474371 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811919 14.033681 13.027219 11.697759 33 H 9.555825 10.908407 11.468515 10.769630 9.398364 34 H 9.038793 10.321395 10.698953 9.861142 8.512330 35 H 11.270753 12.297708 12.211107 11.068530 9.921840 36 H 6.274913 7.346564 7.334564 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339636 9.488945 9.597131 8.568706 7.281117 43 H 7.718083 8.967560 9.323441 8.503253 7.176490 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088310 5.278541 3.877407 0.000000 35 H 13.419810 6.261023 7.391824 4.274613 0.000000 36 H 8.653610 6.856086 5.465400 4.526666 5.863207 37 H 6.619137 10.759331 7.263577 7.076421 10.179769 38 H 4.588183 12.562367 9.287611 8.956648 11.550653 39 H 2.678195 14.696068 11.626601 11.137084 13.265704 40 H 2.681361 13.367262 11.395960 10.372138 11.184367 41 H 4.606064 10.951532 8.968760 7.955424 9.059475 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516226 10.423510 8.900920 43 H 3.316838 6.057355 7.686055 9.792385 9.029881 41 42 43 41 H 0.000000 42 H 6.538405 0.000000 43 H 6.660016 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697052568 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000041 0.000024 -0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000147 -0.000000024 -0.000000126 2 9 -0.000000562 0.000000221 0.000000229 3 9 -0.000000292 0.000000163 0.000000068 4 8 -0.000000052 0.000000165 -0.000000137 5 1 -0.000000227 0.000000078 -0.000000066 6 7 -0.000000450 0.000000428 -0.000000485 7 7 -0.000000487 0.000000298 -0.000000217 8 7 -0.000000299 0.000000321 -0.000000306 9 7 0.000000181 -0.000000083 0.000000011 10 7 0.000000863 -0.000000593 0.000000282 11 6 -0.000000536 0.000000360 -0.000000301 12 6 -0.000000394 0.000000363 -0.000000308 13 6 -0.000000202 0.000000189 -0.000000233 14 6 -0.000000209 0.000000132 -0.000000116 15 6 -0.000000302 0.000000043 0.000000026 16 6 -0.000000341 0.000000175 0.000000112 17 6 -0.000000447 0.000000323 0.000000255 18 6 -0.000000512 0.000000196 0.000000307 19 6 -0.000000560 0.000000146 0.000000140 20 6 -0.000000305 0.000000176 0.000000164 21 6 -0.000000040 0.000000047 -0.000000038 22 6 0.000000082 -0.000000071 -0.000000001 23 6 0.000000317 -0.000000169 -0.000000103 24 6 0.000000324 -0.000000192 0.000000046 25 6 0.000000421 -0.000000248 0.000000057 26 6 0.000000556 -0.000000322 0.000000063 27 6 0.000000661 -0.000000403 0.000000082 28 6 0.000000650 -0.000000445 0.000000181 29 6 0.000000531 -0.000000370 0.000000247 30 6 0.000000411 -0.000000281 0.000000160 31 6 0.000000766 -0.000000488 0.000000309 32 1 -0.000000650 0.000000456 -0.000000313 33 1 -0.000000265 0.000000244 -0.000000407 34 1 -0.000000339 0.000000172 0.000000018 35 1 -0.000000587 0.000000217 0.000000398 36 1 -0.000000080 0.000000032 0.000000059 37 1 0.000000398 -0.000000203 -0.000000103 38 1 0.000000573 -0.000000339 -0.000000037 39 1 0.000000770 -0.000000472 0.000000087 40 1 0.000000505 -0.000000359 0.000000306 41 1 0.000000314 -0.000000221 0.000000190 42 1 -0.000000236 0.000000189 -0.000000184 43 1 -0.000000097 0.000000149 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000022 Search for a local minimum. Step number 153 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 153 DE= 2.59D-11 DEPred=-4.29D-12 R=-6.04D+00 Trust test=-6.04D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.81644032D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004106 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00006 -0.00006 -3.08458 D80 0.05686 -0.00000 0.00000 -0.00006 -0.00006 0.05679 D81 0.06747 -0.00000 0.00000 -0.00007 -0.00007 0.06740 D82 -3.07434 -0.00000 0.00000 -0.00007 -0.00007 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.262395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176985 5.324019 7.730579 2 9 0 -0.344253 7.440130 1.384538 3 9 0 2.915336 10.184018 4.809388 4 8 0 2.686196 5.923223 5.016103 5 1 0 1.735421 5.738930 4.989469 6 7 0 5.236110 6.059200 1.637507 7 7 0 4.965880 8.136677 2.516511 8 7 0 4.761267 7.181209 3.467743 9 7 0 1.865145 7.709362 8.759099 10 7 0 -0.067843 9.174048 15.990752 11 6 0 5.245778 7.410752 1.445524 12 6 0 4.924335 5.954590 2.918367 13 6 0 4.394761 7.545827 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114295 4.089123 16 6 0 1.182033 7.417210 3.178973 17 6 0 0.432384 8.130317 2.249847 18 6 0 0.407817 9.530767 2.237804 19 6 0 1.238024 10.189699 3.119848 20 6 0 2.024324 9.510121 4.007809 21 6 0 2.527479 7.837070 6.468331 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745910 5.482401 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077511 6.425052 12.172547 27 6 0 0.734471 6.900026 13.431539 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762380 9.173464 12.570030 30 6 0 1.104940 8.688516 11.315150 31 6 0 0.219766 8.774277 14.936543 32 1 0 5.470904 7.871249 0.493520 33 1 0 4.804877 5.042000 3.483004 34 1 0 1.166311 6.335700 3.134651 35 1 0 -0.299577 10.040756 1.586731 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592168 4.604220 9.982739 38 1 0 1.201754 5.356297 12.037485 39 1 0 0.591636 6.210776 14.256171 40 1 0 0.638938 10.238811 12.729932 41 1 0 1.251290 9.371932 10.487432 42 1 0 4.648191 8.594798 4.955047 43 1 0 4.966114 6.936359 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602546 0.968838 0.000000 6 N 6.857424 5.754251 5.697450 4.235028 4.857267 7 N 6.547938 5.473943 3.695081 4.042808 4.722349 8 N 5.319722 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616466 11.772659 11.665334 11 C 7.298894 5.590440 4.943435 4.638236 5.260906 12 C 5.577001 5.684847 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768702 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110571 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928538 8.468975 7.352169 7.245703 27 C 6.088152 12.107254 9.480626 8.693845 8.580128 28 C 6.798245 12.317178 9.330744 9.185171 9.089408 29 C 6.343471 11.372964 8.116896 8.445528 8.379005 30 C 5.031726 10.113144 6.916574 7.058697 7.007981 31 C 8.225625 13.629194 10.574155 10.612583 10.509749 32 H 8.349450 5.898799 5.523273 5.657134 6.222072 33 H 5.002724 6.055421 5.636490 2.759666 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850260 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964387 8.859382 7.198943 7.078541 39 H 6.773701 12.964033 10.508471 9.478857 9.348938 40 H 7.177346 11.726775 8.241360 9.072966 9.020308 41 H 4.984250 9.441414 5.972329 6.624801 6.607622 42 H 4.950600 6.245501 2.355764 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546309 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615692 14.421153 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822904 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558863 3.367585 2.991166 4.689111 12.124308 16 C 4.544870 3.908194 3.598611 5.629369 12.991934 17 C 5.266903 4.541336 4.596010 6.678350 13.789563 18 C 5.977001 4.774631 5.097617 6.925937 13.765794 19 C 5.936586 4.298352 4.645997 6.192455 12.976786 20 C 5.276623 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844118 2.312913 7.792436 24 C 8.911353 8.073191 7.028857 1.348192 6.880465 25 C 10.334499 9.380525 8.392558 2.446184 5.404389 26 C 11.332028 10.549318 9.482376 3.731146 4.842262 27 C 12.651914 11.771659 10.750414 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216094 10.946122 10.139616 4.228816 3.520029 30 C 10.846042 9.624314 8.787634 2.840784 4.844834 31 C 14.470650 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602577 14.044963 34 H 4.345245 4.249981 3.708038 5.831786 13.223414 35 H 6.819031 5.675829 6.109612 7.846290 14.431933 36 H 6.330981 4.816758 4.216970 2.561369 9.748713 37 H 9.221615 8.922149 7.689554 3.348689 7.728854 38 H 11.177193 10.608869 9.457322 4.089599 5.640515 39 H 13.447111 12.675280 11.606798 5.838270 3.496379 40 H 12.713970 11.289613 10.589177 4.865102 3.502314 41 H 10.255445 8.880293 8.148328 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546576 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026413 3.610155 2.582516 1.401459 17 C 4.932897 5.035706 4.759309 3.858676 2.409051 18 C 5.341164 5.800961 5.148469 4.392152 2.816230 19 C 5.156356 5.618331 4.455079 3.860368 2.410280 20 C 4.620651 4.715798 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455277 22 C 6.879557 5.545883 3.576967 2.583063 3.655375 23 C 8.877001 7.209605 5.656116 4.771184 5.907397 24 C 9.076759 7.634828 5.698008 4.821301 5.816436 25 C 10.440077 9.061157 7.016737 6.190188 7.090644 26 C 11.550544 10.032908 8.143149 7.334172 8.308099 27 C 12.817070 11.356743 9.378829 8.593873 9.504043 28 C 13.086505 11.800917 9.638317 8.875975 9.655148 29 C 12.122815 10.992617 8.711860 7.961545 8.634238 30 C 10.779087 9.621231 7.369353 6.586027 7.302411 31 C 14.461244 13.210608 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211943 34 H 4.544330 3.783487 3.837948 2.805651 2.179403 35 H 6.139040 6.764560 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701006 7.926676 6.569238 5.719339 6.871107 38 H 11.522350 9.867821 8.189765 7.385174 8.449935 39 H 13.682604 12.140170 10.260382 9.483566 10.437549 40 H 12.512344 11.531955 9.160531 8.449952 8.999859 41 H 10.077611 9.080762 6.732655 5.969641 6.562235 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512953 7.711416 8.311473 7.842804 6.713989 24 C 6.612308 7.705743 8.076696 7.444525 6.350603 25 C 7.919041 8.924038 9.173557 8.481147 7.461415 26 C 9.048739 10.088810 10.430392 9.805595 8.779354 27 C 10.275355 11.253227 11.503357 10.835427 9.863215 28 C 10.512873 11.390698 11.470434 10.711316 9.816812 29 C 9.563079 10.378017 10.344481 9.516559 8.661263 30 C 8.235262 9.107340 9.142953 8.332720 7.410637 31 C 11.874681 12.704808 12.722642 11.944645 11.101132 32 H 5.080573 5.342142 5.606369 5.494551 5.187971 33 H 4.342702 5.493366 6.405754 6.273208 5.288762 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095108 10.202205 10.681306 10.143340 9.077807 39 H 11.158332 12.159845 12.469855 11.843451 10.861271 40 H 9.973826 10.692081 10.518531 9.628864 8.861474 41 H 7.565666 8.370783 8.294157 7.412841 6.527036 42 H 4.068833 5.030594 5.122520 4.188186 2.935942 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770208 2.428847 30 C 5.122522 4.178519 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920416 10.076463 11.420408 33 H 4.680934 5.300455 6.650930 7.248804 8.696742 34 H 3.901322 4.644149 6.322352 6.649230 8.022105 35 H 6.056277 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487497 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128258 43 H 2.765435 3.474375 5.223354 5.385125 6.698594 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561571 13.811930 14.033679 13.027205 11.697745 33 H 9.555849 10.908430 11.468524 10.769625 9.398358 34 H 9.038774 10.321379 10.698953 9.861158 8.512348 35 H 11.270722 12.297679 12.211101 11.068550 9.921862 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230910 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339656 9.488961 9.597128 8.568684 7.281093 43 H 7.718115 8.967587 9.323446 8.503236 7.176470 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889403 4.169563 0.000000 34 H 12.088311 5.278542 3.877393 0.000000 35 H 13.419805 6.261016 7.391810 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526669 5.863210 37 H 6.619142 10.759338 7.263588 7.076418 10.179763 38 H 4.588183 12.562395 9.287650 8.956615 11.550602 39 H 2.678195 14.696088 11.626633 11.137059 13.265659 40 H 2.681361 13.367237 11.395946 10.372165 11.184407 41 H 4.606064 10.951505 8.968741 7.955458 9.059524 42 H 10.921237 4.594084 3.848875 4.532202 6.157658 43 H 10.699454 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119607 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516264 10.423537 8.900883 43 H 3.316839 6.057363 7.686110 9.792426 9.029849 41 42 43 41 H 0.000000 42 H 6.538360 0.000000 43 H 6.659973 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1699005448 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000057 -0.000033 0.000019 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.80D-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 0.000000161 -0.000000076 -0.000000137 2 9 -0.000000534 0.000000243 0.000000254 3 9 -0.000000285 0.000000114 0.000000079 4 8 -0.000000252 0.000000064 -0.000000164 5 1 -0.000000009 0.000000121 -0.000000055 6 7 -0.000000518 0.000000347 -0.000000276 7 7 -0.000000417 0.000000386 -0.000000279 8 7 -0.000000371 0.000000219 -0.000000269 9 7 0.000000179 -0.000000158 0.000000075 10 7 0.000000857 -0.000000567 0.000000346 11 6 -0.000000549 0.000000455 -0.000000344 12 6 -0.000000293 0.000000231 -0.000000434 13 6 -0.000000214 0.000000187 -0.000000218 14 6 -0.000000121 0.000000099 -0.000000042 15 6 -0.000000284 0.000000312 0.000000088 16 6 -0.000000411 0.000000175 0.000000048 17 6 -0.000000536 0.000000047 0.000000133 18 6 -0.000000550 0.000000237 0.000000250 19 6 -0.000000308 0.000000223 0.000000398 20 6 -0.000000420 0.000000151 0.000000047 21 6 -0.000000069 0.000000022 0.000000002 22 6 0.000000087 0.000000007 -0.000000060 23 6 0.000000304 -0.000000117 -0.000000035 24 6 0.000000291 -0.000000162 -0.000000040 25 6 0.000000434 -0.000000286 0.000000098 26 6 0.000000574 -0.000000336 -0.000000001 27 6 0.000000692 -0.000000457 0.000000128 28 6 0.000000660 -0.000000413 0.000000200 29 6 0.000000506 -0.000000330 0.000000181 30 6 0.000000404 -0.000000294 0.000000172 31 6 0.000000751 -0.000000525 0.000000251 32 1 -0.000000652 0.000000476 -0.000000318 33 1 -0.000000261 0.000000322 -0.000000414 34 1 -0.000000338 0.000000191 0.000000047 35 1 -0.000000644 0.000000234 0.000000363 36 1 -0.000000062 0.000000027 0.000000010 37 1 0.000000404 -0.000000171 -0.000000125 38 1 0.000000594 -0.000000290 -0.000000018 39 1 0.000000786 -0.000000450 0.000000078 40 1 0.000000492 -0.000000393 0.000000303 41 1 0.000000288 -0.000000240 0.000000198 42 1 -0.000000217 0.000000186 -0.000000203 43 1 -0.000000147 0.000000188 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000030 Search for a local minimum. Step number 154 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 154 DE= -1.55D-11 DEPred=-8.26D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.20178652D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004813 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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0.00000 0.00000 0.00008 0.00008 0.06748 D82 -3.07440 0.00000 0.00000 0.00008 0.00008 -3.07433 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00001 -0.00001 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.145352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176967 5.324020 7.730573 2 9 0 -0.344253 7.440172 1.384532 3 9 0 2.915361 10.184019 4.809391 4 8 0 2.686178 5.923226 5.016098 5 1 0 1.735401 5.738942 4.989465 6 7 0 5.236106 6.059170 1.637516 7 7 0 4.965886 8.136652 2.516512 8 7 0 4.761265 7.181188 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174039 15.990754 11 6 0 5.245782 7.410720 1.445528 12 6 0 4.924328 5.954566 2.918376 13 6 0 4.394759 7.545814 4.820638 14 6 0 2.881727 7.326968 5.121203 15 6 0 1.988130 8.114307 4.089122 16 6 0 1.182030 7.417233 3.178969 17 6 0 0.432390 8.130349 2.249844 18 6 0 0.407839 9.530800 2.237803 19 6 0 1.238052 10.189721 3.119849 20 6 0 2.024343 9.510133 4.007809 21 6 0 2.527476 7.837072 6.468329 22 6 0 2.183977 7.111990 7.598933 23 6 0 1.745898 5.482403 9.372281 24 6 0 1.628202 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077596 6.425057 12.172565 27 6 0 0.734556 6.900029 13.431558 28 6 0 0.573809 8.280418 13.638679 29 6 0 0.762296 9.173455 12.570012 30 6 0 1.104857 8.688509 11.315131 31 6 0 0.219765 8.774269 14.936545 32 1 0 5.470913 7.871213 0.493523 33 1 0 4.804864 5.041979 3.483016 34 1 0 1.166295 6.335723 3.134646 35 1 0 -0.299549 10.040798 1.586731 36 1 0 2.528201 8.913196 6.597672 37 1 0 1.592145 4.604222 9.982733 38 1 0 1.201911 5.356308 12.037518 39 1 0 0.591788 6.210782 14.256205 40 1 0 0.638789 10.238796 12.729901 41 1 0 1.251143 9.371921 10.487399 42 1 0 4.648197 8.594783 4.955047 43 1 0 4.966103 6.936342 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496074 4.602547 0.968837 0.000000 6 N 6.857414 5.754266 5.697458 4.235024 4.857266 7 N 6.547931 5.473942 3.695086 4.042802 4.722345 8 N 5.319715 5.520251 3.771520 2.878515 3.681244 9 N 2.616288 7.703122 4.777766 4.227817 4.255529 10 N 9.385755 14.711370 11.616473 11.772659 11.665331 11 C 7.298886 5.590446 4.943442 4.638230 5.260903 12 C 5.576991 5.684862 5.049768 3.067692 3.808564 13 C 4.280501 5.854589 3.024709 2.364370 3.219545 14 C 3.364119 4.937861 2.874212 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805273 2.529975 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141242 2.380008 3.650675 5.091595 4.869523 19 C 6.768706 3.615942 2.380746 4.888334 4.853067 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485618 6.655283 4.478257 4.390331 24 C 2.575649 8.616451 6.110572 4.933669 4.883935 25 C 4.012791 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928575 8.468973 7.352169 7.245715 27 C 6.088151 12.107288 9.480626 8.693845 8.580137 28 C 6.798243 12.317181 9.330749 9.185171 9.089406 29 C 6.343470 11.372936 8.116906 8.445527 8.378992 30 C 5.031726 10.113113 6.916583 7.058696 7.007966 31 C 8.225623 13.629195 10.574160 10.612583 10.509746 32 H 8.349442 5.898801 5.523282 5.657127 6.222067 33 H 5.002713 6.055441 5.636494 2.759668 3.489519 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131689 2.227741 3.386185 3.645648 37 H 2.435641 9.258580 7.723243 5.253965 5.122581 38 H 4.416056 10.964452 8.859374 7.198943 7.078564 39 H 6.773700 12.964086 10.508468 9.478858 9.348955 40 H 7.177345 11.726724 8.241374 9.072965 9.020288 41 H 4.984249 9.441352 5.972344 6.624799 6.607596 42 H 4.950598 6.245499 2.355760 3.315187 4.079386 43 H 3.904141 6.752723 3.907096 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363682 0.000000 9 N 8.050059 6.983342 6.055154 0.000000 10 N 15.615689 14.421159 13.568989 7.627488 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358755 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413097 15 C 4.558871 3.367586 2.991170 4.689112 12.124311 16 C 4.544881 3.908194 3.598616 5.629370 12.991935 17 C 5.266917 4.541336 4.596015 6.678352 13.789566 18 C 5.977016 4.774633 5.097623 6.925939 13.765799 19 C 5.936599 4.298355 4.646002 6.192457 12.976793 20 C 5.276633 3.572547 3.634060 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779558 5.883872 4.869693 1.343314 8.930028 23 C 8.505340 8.025892 6.844110 2.312913 7.792433 24 C 8.911345 8.073189 7.028851 1.348192 6.880465 25 C 10.334492 9.380524 8.392554 2.446184 5.404388 26 C 11.332005 10.549300 9.482353 3.731144 4.842262 27 C 12.651894 11.771645 10.750395 4.874950 3.516312 28 C 13.065177 11.958830 11.054002 5.079760 2.596639 29 C 12.216105 10.946141 10.139631 4.228818 3.520029 30 C 10.846054 9.624334 8.787650 2.840787 4.844834 31 C 14.470646 13.311253 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508766 33 H 2.150934 3.246083 2.139708 6.602571 14.044953 34 H 4.345255 4.249979 3.708042 5.831785 13.223412 35 H 6.819048 5.675832 6.109618 7.846292 14.431938 36 H 6.330984 4.816762 4.216973 2.561370 9.748717 37 H 9.221603 8.922144 7.689547 3.348689 7.728849 38 H 11.177154 10.608835 9.457281 4.089595 5.640516 39 H 13.447081 12.675256 11.606768 5.838268 3.496379 40 H 12.713992 11.289646 10.589206 4.865105 3.502314 41 H 10.255471 8.880330 8.148361 2.475504 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015133 43 H 3.994596 3.239328 2.082120 4.546570 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302750 1.558043 0.000000 15 C 4.253930 3.828366 2.578791 1.575948 0.000000 16 C 4.418024 4.026425 3.610157 2.582516 1.401459 17 C 4.932903 5.035720 4.759310 3.858676 2.409051 18 C 5.341173 5.800974 5.148469 4.392152 2.816230 19 C 5.156365 5.618342 4.455079 3.860368 2.410280 20 C 4.620659 4.715807 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576965 2.583063 3.655375 23 C 8.876993 7.209594 5.656110 4.771183 5.907399 24 C 9.076754 7.634820 5.698003 4.821300 5.816438 25 C 10.440075 9.061149 7.016733 6.190188 7.090646 26 C 11.550525 10.032882 8.143126 7.334169 8.308110 27 C 12.817054 11.356720 9.378810 8.593871 9.504054 28 C 13.086505 11.800911 9.638316 8.875976 9.655151 29 C 12.122831 10.992627 8.711877 7.961549 8.634232 30 C 10.779103 9.621243 7.369373 6.586031 7.302403 31 C 14.461246 13.210603 11.012323 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406360 4.211954 34 H 4.544332 3.783499 3.837950 2.805651 2.179403 35 H 6.139051 6.764574 6.222509 5.475206 3.899590 36 H 6.015585 5.294538 2.917468 2.195691 2.687513 37 H 9.700998 7.926665 6.569234 5.719339 6.871110 38 H 11.522315 9.867778 8.189723 7.385167 8.449953 39 H 13.682578 12.140137 10.260352 9.483562 10.437565 40 H 12.512372 11.531977 9.160562 8.449958 8.999846 41 H 10.077642 9.080788 6.732694 5.969648 6.562217 42 H 3.751777 3.345896 1.087489 2.180684 2.838422 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366955 0.000000 21 C 3.578599 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512958 7.711423 8.311480 7.842809 6.713993 24 C 6.612311 7.705747 8.076701 7.444530 6.350606 25 C 7.919044 8.924043 9.173563 8.481152 7.461419 26 C 9.048761 10.088841 10.430422 9.805616 8.779365 27 C 10.275374 11.253254 11.503385 10.835448 9.863226 28 C 10.512875 11.390702 11.470439 10.711322 9.816817 29 C 9.563063 10.377995 10.344462 9.516550 8.661260 30 C 8.235243 9.107316 9.142931 8.332708 7.410633 31 C 11.874682 12.704811 12.722648 11.944652 11.101138 32 H 5.080575 5.342147 5.606377 5.494560 5.187978 33 H 4.342718 5.493384 6.405770 6.273220 5.288771 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967065 4.889671 4.887313 3.922914 2.705105 37 H 7.373766 8.577656 9.255144 8.855640 7.743027 38 H 9.095146 10.202256 10.681355 10.143372 9.077823 39 H 11.158363 12.159887 12.469898 11.843481 10.861287 40 H 9.973796 10.692041 10.518494 9.628842 8.861466 41 H 7.565628 8.370733 8.294109 7.412810 6.527022 42 H 4.068831 5.030592 5.122517 4.188182 2.935939 43 H 4.478336 5.719134 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052623 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444951 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981648 3.770207 2.428847 30 C 5.122527 4.178522 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642777 5.716901 4.240822 32 H 6.660578 7.865572 9.920408 10.076459 11.420407 33 H 4.680933 5.300450 6.650917 7.248793 8.696731 34 H 3.901320 4.644149 6.322356 6.649232 8.022106 35 H 6.056276 7.133890 9.250816 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071017 4.664931 3.412207 40 H 6.967259 6.204140 5.926430 4.637627 3.412122 41 H 4.487506 3.784271 4.076349 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474370 5.223344 5.385115 6.698585 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561554 13.811917 14.033681 13.027222 11.697762 33 H 9.555820 10.908403 11.468513 10.769631 9.398365 34 H 9.038795 10.321397 10.698952 9.861139 8.512327 35 H 11.270758 12.297713 12.211107 11.068526 9.921835 36 H 6.274912 7.346564 7.334564 6.233378 4.932628 37 H 2.894057 4.230908 5.283688 5.316065 4.323671 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339633 9.488943 9.597132 8.568710 7.281121 43 H 7.718077 8.967555 9.323440 8.503256 7.176493 31 32 33 34 35 31 C 0.000000 32 H 15.394511 0.000000 33 H 12.889393 4.169563 0.000000 34 H 12.088310 5.278541 3.877411 0.000000 35 H 13.419811 6.261025 7.391827 4.274613 0.000000 36 H 8.653611 6.856086 5.465400 4.526665 5.863206 37 H 6.619137 10.759330 7.263575 7.076421 10.179770 38 H 4.588183 12.562362 9.287603 8.956654 11.550661 39 H 2.678195 14.696065 11.626595 11.137088 13.265711 40 H 2.681361 13.367267 11.395962 10.372133 11.184360 41 H 4.606064 10.951537 8.968763 7.955418 9.059467 42 H 10.921242 4.594084 3.848874 4.532201 6.157654 43 H 10.699448 5.142673 2.790219 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633432 2.222624 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552200 6.340681 4.963384 4.307750 0.000000 41 H 4.119622 4.806446 4.304700 4.963008 2.480980 42 H 2.700739 7.109266 8.516220 10.423506 8.900927 43 H 3.316837 6.057354 7.686045 9.792378 9.029887 41 42 43 41 H 0.000000 42 H 6.538413 0.000000 43 H 6.660023 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1696595219 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000067 0.000039 -0.000022 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3361 227. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.21D-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 0.000000142 -0.000000004 -0.000000121 2 9 -0.000000574 0.000000217 0.000000219 3 9 -0.000000382 0.000000103 -0.000000011 4 8 -0.000000014 0.000000174 -0.000000128 5 1 -0.000000269 0.000000074 -0.000000069 6 7 -0.000000449 0.000000409 -0.000000465 7 7 -0.000000498 0.000000330 -0.000000241 8 7 -0.000000281 0.000000283 -0.000000308 9 7 0.000000181 -0.000000085 0.000000000 10 7 0.000000856 -0.000000591 0.000000291 11 6 -0.000000535 0.000000364 -0.000000285 12 6 -0.000000407 0.000000377 -0.000000327 13 6 -0.000000194 0.000000205 -0.000000198 14 6 -0.000000241 0.000000117 -0.000000108 15 6 -0.000000310 0.000000089 0.000000000 16 6 -0.000000320 0.000000164 0.000000138 17 6 -0.000000453 0.000000296 0.000000259 18 6 -0.000000518 0.000000189 0.000000298 19 6 -0.000000535 0.000000180 0.000000169 20 6 -0.000000202 0.000000207 0.000000251 21 6 -0.000000039 0.000000066 -0.000000024 22 6 0.000000090 -0.000000086 -0.000000017 23 6 0.000000322 -0.000000180 -0.000000132 24 6 0.000000328 -0.000000176 0.000000069 25 6 0.000000422 -0.000000235 0.000000042 26 6 0.000000551 -0.000000315 0.000000102 27 6 0.000000653 -0.000000327 0.000000084 28 6 0.000000643 -0.000000437 0.000000188 29 6 0.000000522 -0.000000425 0.000000305 30 6 0.000000399 -0.000000264 0.000000188 31 6 0.000000804 -0.000000525 0.000000206 32 1 -0.000000647 0.000000455 -0.000000320 33 1 -0.000000264 0.000000247 -0.000000412 34 1 -0.000000340 0.000000158 0.000000006 35 1 -0.000000600 0.000000233 0.000000378 36 1 -0.000000082 0.000000014 0.000000063 37 1 0.000000396 -0.000000215 -0.000000095 38 1 0.000000574 -0.000000351 -0.000000042 39 1 0.000000774 -0.000000474 0.000000076 40 1 0.000000507 -0.000000370 0.000000296 41 1 0.000000315 -0.000000221 0.000000185 42 1 -0.000000241 0.000000189 -0.000000184 43 1 -0.000000088 0.000000141 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000026 Search for a local minimum. Step number 155 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 155 DE= -6.37D-12 DEPred=-1.15D-11 R= 5.56D-01 Trust test= 5.56D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.43727550D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003672 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00001 0.00001 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 -0.00000 0.12343 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87742 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 -0.00000 0.00000 -0.00000 -0.00000 3.05657 D55 0.05696 -0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 0.00000 0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D63 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08451 -0.00000 0.00000 -0.00006 -0.00006 -3.08457 D80 0.05687 -0.00000 0.00000 -0.00006 -0.00006 0.05681 D81 0.06748 -0.00000 0.00000 -0.00006 -0.00006 0.06742 D82 -3.07433 -0.00000 0.00000 -0.00006 -0.00006 -3.07439 D83 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.854323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344251 7.440139 1.384535 3 9 0 2.915341 10.184018 4.809389 4 8 0 2.686191 5.923224 5.016102 5 1 0 1.735415 5.738933 4.989468 6 7 0 5.236108 6.059194 1.637509 7 7 0 4.965882 8.136672 2.516512 8 7 0 4.761266 7.181204 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990753 11 6 0 5.245779 7.410745 1.445526 12 6 0 4.924332 5.954584 2.918369 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089122 16 6 0 1.182033 7.417215 3.178971 17 6 0 0.432386 8.130324 2.249845 18 6 0 0.407824 9.530774 2.237802 19 6 0 1.238031 10.189704 3.119847 20 6 0 2.024328 9.510124 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372285 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077532 6.425053 12.172552 27 6 0 0.734492 6.900027 13.431544 28 6 0 0.573810 8.280422 13.638679 29 6 0 0.762360 9.173462 12.570026 30 6 0 1.104920 8.688514 11.315146 31 6 0 0.219767 8.774275 14.936544 32 1 0 5.470907 7.871242 0.493522 33 1 0 4.804872 5.041995 3.483006 34 1 0 1.166307 6.335705 3.134649 35 1 0 -0.299568 10.040765 1.586729 36 1 0 2.528196 8.913195 6.597673 37 1 0 1.592163 4.604221 9.982738 38 1 0 1.201792 5.356300 12.037493 39 1 0 0.591672 6.210777 14.256180 40 1 0 0.638903 10.238807 12.729925 41 1 0 1.251255 9.371929 10.487424 42 1 0 4.648192 8.594794 4.955048 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857422 5.754252 5.697451 4.235027 4.857267 7 N 6.547936 5.473942 3.695081 4.042807 4.722348 8 N 5.319720 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703123 4.777766 4.227816 4.255530 10 N 9.385756 14.711371 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576998 5.684848 5.049763 3.067694 3.808562 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115092 4.195605 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933668 4.883936 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928549 8.468975 7.352169 7.245706 27 C 6.088152 12.107264 9.480626 8.693845 8.580130 28 C 6.798244 12.317181 9.330745 9.185171 9.089408 29 C 6.343471 11.372960 8.116899 8.445528 8.379003 30 C 5.031726 10.113139 6.916577 7.058697 7.007978 31 C 8.225624 13.629196 10.574156 10.612582 10.509748 32 H 8.349448 5.898799 5.523275 5.657133 6.222072 33 H 5.002721 6.055423 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964404 8.859380 7.198943 7.078547 39 H 6.773701 12.964047 10.508470 9.478857 9.348942 40 H 7.177346 11.726765 8.241364 9.072966 9.020304 41 H 4.984250 9.441401 5.972333 6.624800 6.607617 42 H 4.950598 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689112 12.124309 16 C 4.544871 3.908194 3.598611 5.629370 12.991935 17 C 5.266904 4.541336 4.596010 6.678352 13.789566 18 C 5.977002 4.774630 5.097617 6.925939 13.765797 19 C 5.936587 4.298352 4.645997 6.192457 12.976790 20 C 5.276624 3.572544 3.634056 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380524 8.392557 2.446184 5.404389 26 C 11.332022 10.549313 9.482370 3.731145 4.842262 27 C 12.651909 11.771656 10.750409 4.874951 3.516312 28 C 13.065181 11.958827 11.054003 5.079759 2.596639 29 C 12.216096 10.946126 10.139619 4.228817 3.520029 30 C 10.846045 9.624319 8.787637 2.840785 4.844834 31 C 14.470649 13.311248 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044961 34 H 4.345246 4.249981 3.708039 5.831787 13.223415 35 H 6.819032 5.675829 6.109612 7.846293 14.431937 36 H 6.330981 4.816759 4.216971 2.561369 9.748714 37 H 9.221612 8.922148 7.689552 3.348689 7.728853 38 H 11.177184 10.608861 9.457312 4.089598 5.640515 39 H 13.447104 12.675274 11.606790 5.838269 3.496379 40 H 12.713975 11.289620 10.589184 4.865102 3.502314 41 H 10.255451 8.880302 8.148335 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610155 2.582516 1.401459 17 C 4.932897 5.035707 4.759309 3.858676 2.409051 18 C 5.341164 5.800962 5.148468 4.392152 2.816230 19 C 5.156356 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550539 10.032901 8.143143 7.334171 8.308102 27 C 12.817066 11.356737 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638316 8.875975 9.655150 29 C 12.122818 10.992619 8.711863 7.961546 8.634238 30 C 10.779091 9.621234 7.369357 6.586028 7.302410 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211944 34 H 4.544330 3.783488 3.837949 2.805651 2.179403 35 H 6.139041 6.764560 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926673 6.569236 5.719339 6.871108 38 H 11.522341 9.867810 8.189754 7.385172 8.449939 39 H 13.682598 12.140162 10.260374 9.483565 10.437554 40 H 12.512350 11.531960 9.160538 8.449953 8.999857 41 H 10.077618 9.080768 6.732664 5.969642 6.562232 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350604 25 C 7.919043 8.924041 9.173561 8.481149 7.461417 26 C 9.048745 10.088819 10.430401 9.805601 8.779358 27 C 10.275360 11.253235 11.503365 10.835434 9.863219 28 C 10.512875 11.390701 11.470437 10.711319 9.816814 29 C 9.563077 10.378013 10.344478 9.516559 8.661263 30 C 8.235259 9.107336 9.142949 8.332719 7.410637 31 C 11.874682 12.704811 12.722646 11.944648 11.101134 32 H 5.080573 5.342143 5.606369 5.494552 5.187972 33 H 4.342703 5.493368 6.405755 6.273208 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577653 9.255141 8.855637 7.743025 38 H 9.095118 10.202218 10.681319 10.143349 9.077812 39 H 11.158340 12.159856 12.469867 11.843460 10.861276 40 H 9.973820 10.692073 10.518525 9.628861 8.861473 41 H 7.565658 8.370773 8.294148 7.412835 6.527034 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300454 6.650927 7.248802 8.696739 34 H 3.901322 4.644150 6.322354 6.649232 8.022106 35 H 6.056277 7.133890 9.250812 8.982447 10.017716 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713226 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811927 14.033679 13.027208 11.697749 33 H 9.555842 10.908423 11.468521 10.769627 9.398359 34 H 9.038780 10.321384 10.698954 9.861155 8.512344 35 H 11.270733 12.297690 12.211106 11.068547 9.921858 36 H 6.274915 7.346565 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568689 7.281099 43 H 7.718105 8.967579 9.323444 8.503240 7.176475 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088312 5.278542 3.877395 0.000000 35 H 13.419809 6.261016 7.391812 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863210 37 H 6.619140 10.759336 7.263585 7.076419 10.179766 38 H 4.588183 12.562387 9.287639 8.956625 11.550618 39 H 2.678195 14.696082 11.626624 11.137067 13.265674 40 H 2.681361 13.367244 11.395950 10.372159 11.184399 41 H 4.606064 10.951512 8.968746 7.955449 9.059513 42 H 10.921237 4.594084 3.848875 4.532202 6.157657 43 H 10.699452 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516253 10.423528 8.900893 43 H 3.316839 6.057360 7.686094 9.792414 9.029857 41 42 43 41 H 0.000000 42 H 6.538372 0.000000 43 H 6.659985 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698798071 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2469 2246. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 0.000000167 -0.000000075 -0.000000160 2 9 -0.000000525 0.000000253 0.000000268 3 9 -0.000000206 0.000000182 0.000000144 4 8 -0.000000245 0.000000094 -0.000000154 5 1 -0.000000025 0.000000105 -0.000000056 6 7 -0.000000500 0.000000380 -0.000000361 7 7 -0.000000427 0.000000302 -0.000000252 8 7 -0.000000373 0.000000283 -0.000000253 9 7 0.000000196 -0.000000110 0.000000017 10 7 0.000000856 -0.000000566 0.000000350 11 6 -0.000000544 0.000000449 -0.000000345 12 6 -0.000000304 0.000000284 -0.000000388 13 6 -0.000000222 0.000000167 -0.000000254 14 6 -0.000000112 0.000000159 -0.000000064 15 6 -0.000000315 0.000000180 0.000000058 16 6 -0.000000389 0.000000215 0.000000070 17 6 -0.000000486 0.000000177 0.000000174 18 6 -0.000000524 0.000000229 0.000000295 19 6 -0.000000438 0.000000146 0.000000246 20 6 -0.000000484 0.000000099 0.000000021 21 6 -0.000000061 0.000000007 -0.000000030 22 6 0.000000081 0.000000012 -0.000000052 23 6 0.000000305 -0.000000174 -0.000000036 24 6 0.000000283 -0.000000159 -0.000000016 25 6 0.000000432 -0.000000274 0.000000104 26 6 0.000000562 -0.000000359 0.000000047 27 6 0.000000679 -0.000000393 0.000000148 28 6 0.000000646 -0.000000405 0.000000253 29 6 0.000000498 -0.000000360 0.000000241 30 6 0.000000405 -0.000000253 0.000000169 31 6 0.000000777 -0.000000557 0.000000162 32 1 -0.000000654 0.000000468 -0.000000310 33 1 -0.000000264 0.000000286 -0.000000399 34 1 -0.000000339 0.000000210 0.000000046 35 1 -0.000000601 0.000000205 0.000000404 36 1 -0.000000065 0.000000027 0.000000019 37 1 0.000000399 -0.000000199 -0.000000103 38 1 0.000000593 -0.000000309 -0.000000029 39 1 0.000000786 -0.000000453 0.000000062 40 1 0.000000499 -0.000000394 0.000000292 41 1 0.000000295 -0.000000238 0.000000185 42 1 -0.000000214 0.000000176 -0.000000198 43 1 -0.000000142 0.000000186 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000021 Search for a local minimum. Step number 156 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 156 DE= 7.28D-12 DEPred=-6.85D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.61173646D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003071 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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0.00000 0.00005 0.00005 0.06747 D82 -3.07439 0.00000 0.00000 0.00005 0.00005 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.766821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324020 7.730574 2 9 0 -0.344253 7.440167 1.384533 3 9 0 2.915358 10.184018 4.809391 4 8 0 2.686180 5.923226 5.016098 5 1 0 1.735404 5.738940 4.989465 6 7 0 5.236106 6.059175 1.637514 7 7 0 4.965885 8.136655 2.516512 8 7 0 4.761265 7.181191 3.467746 9 7 0 1.865142 7.709363 8.759097 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410725 1.445528 12 6 0 4.924329 5.954569 2.918374 13 6 0 4.394759 7.545815 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988130 8.114305 4.089122 16 6 0 1.182031 7.417230 3.178970 17 6 0 0.432390 8.130345 2.249844 18 6 0 0.407837 9.530795 2.237803 19 6 0 1.238048 10.189718 3.119849 20 6 0 2.024341 9.510131 4.007810 21 6 0 2.527476 7.837071 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077585 6.425056 12.172563 27 6 0 0.734545 6.900029 13.431556 28 6 0 0.573809 8.280419 13.638679 29 6 0 0.762306 9.173456 12.570014 30 6 0 1.104867 8.688510 11.315134 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470912 7.871219 0.493523 33 1 0 4.804865 5.041982 3.483013 34 1 0 1.166298 6.335720 3.134647 35 1 0 -0.299552 10.040792 1.586731 36 1 0 2.528201 8.913195 6.597672 37 1 0 1.592148 4.604222 9.982734 38 1 0 1.201892 5.356307 12.037514 39 1 0 0.591769 6.210782 14.256201 40 1 0 0.638807 10.238798 12.729904 41 1 0 1.251161 9.371923 10.487403 42 1 0 4.648197 8.594784 4.955047 43 1 0 4.966105 6.936343 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857416 5.754263 5.697456 4.235025 4.857267 7 N 6.547932 5.473941 3.695085 4.042803 4.722345 8 N 5.319716 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385755 14.711369 11.616471 11.772659 11.665331 11 C 7.298887 5.590444 4.943441 4.638231 5.260904 12 C 5.576993 5.684859 5.049767 3.067693 3.808564 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485618 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012792 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928571 8.468973 7.352169 7.245714 27 C 6.088151 12.107284 9.480625 8.693846 8.580136 28 C 6.798244 12.317181 9.330748 9.185171 9.089406 29 C 6.343470 11.372940 8.116905 8.445527 8.378994 30 C 5.031726 10.113117 6.916582 7.058696 7.007968 31 C 8.225624 13.629195 10.574159 10.612582 10.509747 32 H 8.349443 5.898800 5.523280 5.657128 6.222068 33 H 5.002715 6.055437 5.636493 2.759668 3.489519 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723244 5.253965 5.122581 38 H 4.416056 10.964445 8.859375 7.198944 7.078562 39 H 6.773700 12.964080 10.508468 9.478858 9.348953 40 H 7.177345 11.726730 8.241372 9.072965 9.020290 41 H 4.984249 9.441360 5.972342 6.624799 6.607599 42 H 4.950598 6.245500 2.355761 3.315187 4.079387 43 H 3.904142 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062642 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689112 12.124310 16 C 4.544879 3.908194 3.598614 5.629370 12.991935 17 C 5.266914 4.541336 4.596014 6.678352 13.789566 18 C 5.977013 4.774632 5.097621 6.925939 13.765798 19 C 5.936596 4.298354 4.646001 6.192457 12.976792 20 C 5.276631 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505342 8.025892 6.844112 2.312913 7.792433 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404388 26 C 11.332008 10.549302 9.482356 3.731144 4.842262 27 C 12.651897 11.771647 10.750397 4.874951 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216104 10.946138 10.139630 4.228818 3.520029 30 C 10.846052 9.624331 8.787648 2.840787 4.844833 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345253 4.249979 3.708041 5.831785 13.223413 35 H 6.819044 5.675831 6.109616 7.846292 14.431937 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922145 7.689548 3.348689 7.728849 38 H 11.177160 10.608839 9.457287 4.089596 5.640516 39 H 13.447085 12.675259 11.606772 5.838268 3.496379 40 H 12.713989 11.289641 10.589202 4.865105 3.502314 41 H 10.255467 8.880325 8.148357 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015132 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418023 4.026423 3.610156 2.582516 1.401459 17 C 4.932901 5.035717 4.759309 3.858676 2.409051 18 C 5.341171 5.800972 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876995 7.209596 5.656111 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816438 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550527 10.032886 8.143129 7.334169 8.308109 27 C 12.817056 11.356724 9.378812 8.593871 9.504053 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122828 10.992626 8.711875 7.961548 8.634233 30 C 10.779101 9.621241 7.369370 6.586031 7.302404 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544331 3.783497 3.837950 2.805651 2.179403 35 H 6.139048 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926667 6.569234 5.719339 6.871110 38 H 11.522320 9.867784 8.189728 7.385168 8.449951 39 H 13.682582 12.140142 10.260356 9.483563 10.437563 40 H 12.512368 11.531974 9.160558 8.449957 8.999848 41 H 10.077638 9.080785 6.732689 5.969647 6.562219 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512958 7.711422 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173563 8.481152 7.461418 26 C 9.048759 10.088837 10.430419 9.805613 8.779364 27 C 10.275372 11.253251 11.503381 10.835445 9.863225 28 C 10.512875 11.390701 11.470438 10.711321 9.816816 29 C 9.563065 10.377998 10.344464 9.516551 8.661260 30 C 8.235246 9.107319 9.142933 8.332710 7.410633 31 C 11.874682 12.704811 12.722647 11.944650 11.101136 32 H 5.080574 5.342145 5.606375 5.494558 5.187976 33 H 4.342715 5.493381 6.405767 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743027 38 H 9.095142 10.202250 10.681349 10.143368 9.077821 39 H 11.158359 12.159882 12.469893 11.843477 10.861284 40 H 9.973800 10.692046 10.518498 9.628845 8.861467 41 H 7.565633 8.370740 8.294115 7.412814 6.527024 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122527 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650919 7.248795 8.696733 34 H 3.901320 4.644149 6.322356 6.649232 8.022106 35 H 6.056276 7.133890 9.250816 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940411 37 H 4.865922 3.510224 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076349 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474370 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811918 14.033681 13.027219 11.697760 33 H 9.555825 10.908407 11.468516 10.769631 9.398365 34 H 9.038793 10.321395 10.698952 9.861142 8.512330 35 H 11.270754 12.297709 12.211107 11.068529 9.921839 36 H 6.274912 7.346564 7.334564 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339636 9.488945 9.597131 8.568707 7.281117 43 H 7.718082 8.967559 9.323441 8.503254 7.176491 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088310 5.278541 3.877407 0.000000 35 H 13.419810 6.261023 7.391824 4.274613 0.000000 36 H 8.653610 6.856085 5.465400 4.526666 5.863207 37 H 6.619137 10.759332 7.263577 7.076421 10.179769 38 H 4.588183 12.562367 9.287610 8.956649 11.550654 39 H 2.678195 14.696068 11.626601 11.137085 13.265704 40 H 2.681361 13.367262 11.395961 10.372137 11.184366 41 H 4.606064 10.951532 8.968761 7.955423 9.059474 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119620 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516225 10.423509 8.900921 43 H 3.316838 6.057356 7.686054 9.792384 9.029883 41 42 43 41 H 0.000000 42 H 6.538406 0.000000 43 H 6.660018 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697195435 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000043 0.000025 -0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2699 2482. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.44D-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 0.000000146 -0.000000023 -0.000000121 2 9 -0.000000563 0.000000219 0.000000226 3 9 -0.000000295 0.000000163 0.000000068 4 8 -0.000000044 0.000000160 -0.000000139 5 1 -0.000000233 0.000000078 -0.000000065 6 7 -0.000000449 0.000000428 -0.000000478 7 7 -0.000000488 0.000000310 -0.000000220 8 7 -0.000000295 0.000000316 -0.000000318 9 7 0.000000176 -0.000000087 0.000000032 10 7 0.000000863 -0.000000593 0.000000282 11 6 -0.000000538 0.000000357 -0.000000297 12 6 -0.000000397 0.000000356 -0.000000310 13 6 -0.000000201 0.000000190 -0.000000230 14 6 -0.000000214 0.000000132 -0.000000123 15 6 -0.000000293 0.000000039 0.000000029 16 6 -0.000000344 0.000000169 0.000000108 17 6 -0.000000451 0.000000317 0.000000258 18 6 -0.000000513 0.000000198 0.000000301 19 6 -0.000000555 0.000000153 0.000000148 20 6 -0.000000299 0.000000186 0.000000167 21 6 -0.000000037 0.000000049 -0.000000043 22 6 0.000000078 -0.000000085 0.000000006 23 6 0.000000315 -0.000000157 -0.000000101 24 6 0.000000326 -0.000000198 0.000000048 25 6 0.000000421 -0.000000252 0.000000052 26 6 0.000000558 -0.000000324 0.000000056 27 6 0.000000664 -0.000000411 0.000000069 28 6 0.000000649 -0.000000446 0.000000180 29 6 0.000000535 -0.000000370 0.000000237 30 6 0.000000413 -0.000000285 0.000000155 31 6 0.000000761 -0.000000480 0.000000328 32 1 -0.000000650 0.000000457 -0.000000313 33 1 -0.000000265 0.000000245 -0.000000408 34 1 -0.000000340 0.000000170 0.000000017 35 1 -0.000000590 0.000000219 0.000000394 36 1 -0.000000080 0.000000039 0.000000061 37 1 0.000000400 -0.000000193 -0.000000110 38 1 0.000000572 -0.000000333 -0.000000037 39 1 0.000000769 -0.000000477 0.000000090 40 1 0.000000505 -0.000000353 0.000000306 41 1 0.000000314 -0.000000222 0.000000192 42 1 -0.000000236 0.000000193 -0.000000183 43 1 -0.000000096 0.000000146 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000023 Search for a local minimum. Step number 157 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 157 DE= -6.82D-12 DEPred=-4.77D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-8.42813484D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004300 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00007 -0.00007 -3.08459 D80 0.05686 -0.00000 0.00000 -0.00007 -0.00007 0.05679 D81 0.06747 -0.00000 0.00000 -0.00007 -0.00007 0.06740 D82 -3.07434 -0.00000 0.00000 -0.00007 -0.00007 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.054524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176985 5.324019 7.730579 2 9 0 -0.344253 7.440129 1.384538 3 9 0 2.915335 10.184018 4.809388 4 8 0 2.686196 5.923223 5.016103 5 1 0 1.735422 5.738930 4.989470 6 7 0 5.236110 6.059201 1.637507 7 7 0 4.965880 8.136678 2.516511 8 7 0 4.761267 7.181210 3.467743 9 7 0 1.865145 7.709362 8.759099 10 7 0 -0.067843 9.174049 15.990751 11 6 0 5.245778 7.410752 1.445524 12 6 0 4.924335 5.954590 2.918367 13 6 0 4.394761 7.545828 4.820636 14 6 0 2.881732 7.326967 5.121206 15 6 0 1.988126 8.114295 4.089123 16 6 0 1.182033 7.417210 3.178973 17 6 0 0.432384 8.130316 2.249847 18 6 0 0.407817 9.530766 2.237804 19 6 0 1.238023 10.189699 3.119848 20 6 0 2.024324 9.510121 4.007809 21 6 0 2.527479 7.837070 6.468331 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745911 5.482401 9.372286 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077510 6.425052 12.172547 27 6 0 0.734470 6.900027 13.431539 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762381 9.173464 12.570030 30 6 0 1.104941 8.688516 11.315150 31 6 0 0.219766 8.774277 14.936543 32 1 0 5.470904 7.871250 0.493520 33 1 0 4.804877 5.042000 3.483003 34 1 0 1.166311 6.335700 3.134651 35 1 0 -0.299577 10.040755 1.586731 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592168 4.604220 9.982739 38 1 0 1.201751 5.356297 12.037485 39 1 0 0.591633 6.210776 14.256171 40 1 0 0.638941 10.238811 12.729933 41 1 0 1.251292 9.371932 10.487432 42 1 0 4.648191 8.594799 4.955047 43 1 0 4.966114 6.936359 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602546 0.968838 0.000000 6 N 6.857424 5.754250 5.697450 4.235028 4.857267 7 N 6.547938 5.473943 3.695080 4.042808 4.722349 8 N 5.319723 5.520246 3.771516 2.878519 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616466 11.772659 11.665334 11 C 7.298894 5.590440 4.943434 4.638236 5.260907 12 C 5.577001 5.684846 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768702 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928537 8.468975 7.352169 7.245703 27 C 6.088152 12.107254 9.480626 8.693845 8.580128 28 C 6.798245 12.317178 9.330744 9.185171 9.089408 29 C 6.343471 11.372965 8.116896 8.445528 8.379006 30 C 5.031726 10.113145 6.916574 7.058697 7.007981 31 C 8.225625 13.629193 10.574154 10.612583 10.509749 32 H 8.349450 5.898798 5.523273 5.657134 6.222072 33 H 5.002725 6.055420 5.636489 2.759666 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554305 6.134289 5.850260 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964386 8.859382 7.198943 7.078540 39 H 6.773701 12.964032 10.508471 9.478857 9.348938 40 H 7.177346 11.726776 8.241359 9.072966 9.020309 41 H 4.984250 9.441415 5.972329 6.624801 6.607623 42 H 4.950600 6.245501 2.355764 3.315187 4.079387 43 H 3.904150 6.752720 3.907100 2.546309 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615692 14.421153 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822904 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558863 3.367585 2.991166 4.689111 12.124308 16 C 4.544870 3.908194 3.598611 5.629369 12.991934 17 C 5.266902 4.541336 4.596010 6.678350 13.789563 18 C 5.977000 4.774630 5.097617 6.925937 13.765794 19 C 5.936585 4.298351 4.645997 6.192455 12.976786 20 C 5.276623 3.572543 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505351 8.025897 6.844118 2.312913 7.792436 24 C 8.911353 8.073191 7.028857 1.348192 6.880465 25 C 10.334499 9.380525 8.392558 2.446184 5.404389 26 C 11.332029 10.549318 9.482376 3.731146 4.842262 27 C 12.651915 11.771660 10.750414 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216094 10.946121 10.139616 4.228816 3.520029 30 C 10.846042 9.624314 8.787633 2.840784 4.844834 31 C 14.470650 13.311248 12.437704 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602577 14.044963 34 H 4.345245 4.249981 3.708038 5.831786 13.223414 35 H 6.819031 5.675829 6.109611 7.846290 14.431932 36 H 6.330981 4.816758 4.216970 2.561369 9.748712 37 H 9.221615 8.922149 7.689554 3.348689 7.728854 38 H 11.177194 10.608870 9.457322 4.089599 5.640515 39 H 13.447112 12.675281 11.606799 5.838270 3.496379 40 H 12.713969 11.289612 10.589177 4.865102 3.502314 41 H 10.255444 8.880293 8.148327 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546576 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253925 3.828357 2.578790 1.575948 0.000000 16 C 4.418021 4.026412 3.610155 2.582516 1.401459 17 C 4.932896 5.035706 4.759309 3.858676 2.409051 18 C 5.341164 5.800960 5.148469 4.392152 2.816230 19 C 5.156355 5.618330 4.455079 3.860368 2.410280 20 C 4.620651 4.715798 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455277 22 C 6.879557 5.545883 3.576967 2.583063 3.655375 23 C 8.877001 7.209606 5.656116 4.771184 5.907397 24 C 9.076759 7.634829 5.698008 4.821301 5.816436 25 C 10.440078 9.061157 7.016737 6.190188 7.090644 26 C 11.550544 10.032908 8.143149 7.334172 8.308098 27 C 12.817070 11.356743 9.378829 8.593873 9.504043 28 C 13.086505 11.800917 9.638317 8.875975 9.655148 29 C 12.122814 10.992617 8.711859 7.961545 8.634238 30 C 10.779087 9.621231 7.369353 6.586027 7.302411 31 C 14.461244 13.210608 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211943 34 H 4.544330 3.783487 3.837948 2.805651 2.179403 35 H 6.139040 6.764559 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701006 7.926676 6.569238 5.719339 6.871107 38 H 11.522351 9.867822 8.189766 7.385174 8.449934 39 H 13.682604 12.140170 10.260383 9.483566 10.437549 40 H 12.512343 11.531955 9.160530 8.449951 8.999859 41 H 10.077611 9.080761 6.732654 5.969640 6.562235 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512953 7.711416 8.311473 7.842804 6.713989 24 C 6.612308 7.705743 8.076696 7.444525 6.350603 25 C 7.919041 8.924038 9.173557 8.481147 7.461415 26 C 9.048739 10.088810 10.430392 9.805594 8.779354 27 C 10.275354 11.253227 11.503356 10.835427 9.863215 28 C 10.512873 11.390698 11.470434 10.711316 9.816812 29 C 9.563080 10.378017 10.344481 9.516560 8.661263 30 C 8.235262 9.107340 9.142953 8.332721 7.410637 31 C 11.874681 12.704808 12.722642 11.944645 11.101132 32 H 5.080573 5.342142 5.606369 5.494550 5.187971 33 H 4.342701 5.493366 6.405754 6.273207 5.288762 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889674 4.887317 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095108 10.202204 10.681305 10.143339 9.077807 39 H 11.158332 12.159844 12.469855 11.843451 10.861271 40 H 9.973826 10.692082 10.518532 9.628865 8.861474 41 H 7.565667 8.370784 8.294158 7.412841 6.527036 42 H 4.068833 5.030594 5.122520 4.188186 2.935942 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770208 2.428847 30 C 5.122522 4.178519 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716901 4.240822 32 H 6.660577 7.865574 9.920416 10.076463 11.420408 33 H 4.680934 5.300455 6.650931 7.248805 8.696743 34 H 3.901322 4.644149 6.322352 6.649230 8.022105 35 H 6.056277 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487497 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128257 43 H 2.765435 3.474375 5.223354 5.385125 6.698594 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561571 13.811931 14.033679 13.027204 11.697745 33 H 9.555850 10.908430 11.468524 10.769625 9.398358 34 H 9.038774 10.321379 10.698953 9.861158 8.512348 35 H 11.270722 12.297679 12.211101 11.068550 9.921863 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230910 5.283693 5.316072 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339656 9.488961 9.597128 8.568684 7.281093 43 H 7.718116 8.967588 9.323447 8.503236 7.176470 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889403 4.169563 0.000000 34 H 12.088311 5.278542 3.877393 0.000000 35 H 13.419805 6.261015 7.391810 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526669 5.863210 37 H 6.619142 10.759338 7.263589 7.076418 10.179763 38 H 4.588183 12.562396 9.287651 8.956614 11.550601 39 H 2.678195 14.696088 11.626633 11.137058 13.265658 40 H 2.681361 13.367236 11.395945 10.372166 11.184408 41 H 4.606064 10.951505 8.968740 7.955458 9.059525 42 H 10.921237 4.594084 3.848875 4.532202 6.157658 43 H 10.699454 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552187 6.340689 4.963384 4.307750 0.000000 41 H 4.119606 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516265 10.423537 8.900882 43 H 3.316839 6.057363 7.686111 9.792427 9.029848 41 42 43 41 H 0.000000 42 H 6.538359 0.000000 43 H 6.659972 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1699175143 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000060 -0.000035 0.000020 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3395. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1780 1235. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.21D-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 0.000000153 -0.000000081 -0.000000104 2 9 -0.000000530 0.000000243 0.000000259 3 9 -0.000000201 0.000000184 0.000000152 4 8 -0.000000246 0.000000080 -0.000000161 5 1 -0.000000018 0.000000113 -0.000000056 6 7 -0.000000509 0.000000393 -0.000000329 7 7 -0.000000417 0.000000345 -0.000000263 8 7 -0.000000384 0.000000268 -0.000000237 9 7 0.000000175 -0.000000144 0.000000087 10 7 0.000000860 -0.000000569 0.000000340 11 6 -0.000000544 0.000000417 -0.000000357 12 6 -0.000000290 0.000000249 -0.000000425 13 6 -0.000000222 0.000000173 -0.000000243 14 6 -0.000000106 0.000000122 -0.000000076 15 6 -0.000000281 0.000000200 0.000000104 16 6 -0.000000407 0.000000189 0.000000048 17 6 -0.000000512 0.000000128 0.000000148 18 6 -0.000000550 0.000000214 0.000000266 19 6 -0.000000392 0.000000241 0.000000300 20 6 -0.000000483 0.000000095 0.000000006 21 6 -0.000000063 0.000000008 -0.000000018 22 6 0.000000081 -0.000000005 -0.000000039 23 6 0.000000305 -0.000000113 -0.000000038 24 6 0.000000293 -0.000000200 -0.000000059 25 6 0.000000435 -0.000000294 0.000000103 26 6 0.000000572 -0.000000338 -0.000000010 27 6 0.000000690 -0.000000469 0.000000125 28 6 0.000000657 -0.000000421 0.000000218 29 6 0.000000510 -0.000000317 0.000000179 30 6 0.000000413 -0.000000301 0.000000157 31 6 0.000000746 -0.000000519 0.000000263 32 1 -0.000000655 0.000000473 -0.000000307 33 1 -0.000000264 0.000000300 -0.000000401 34 1 -0.000000337 0.000000200 0.000000049 35 1 -0.000000618 0.000000217 0.000000387 36 1 -0.000000064 0.000000047 0.000000014 37 1 0.000000407 -0.000000151 -0.000000139 38 1 0.000000588 -0.000000282 -0.000000016 39 1 0.000000781 -0.000000448 0.000000077 40 1 0.000000496 -0.000000385 0.000000305 41 1 0.000000292 -0.000000237 0.000000199 42 1 -0.000000213 0.000000189 -0.000000199 43 1 -0.000000145 0.000000186 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000328 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 0.000000023 Search for a local minimum. Step number 158 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 158 DE= 2.36D-11 DEPred=-9.05D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-6.00409970D-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= 8.59074046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002833 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39158 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 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-3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08459 0.00000 0.00000 0.00004 0.00004 -3.08454 D80 0.05679 0.00000 0.00000 0.00004 0.00004 0.05683 D81 0.06740 0.00000 0.00000 0.00005 0.00005 0.06745 D82 -3.07441 0.00000 0.00000 0.00004 0.00004 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.171549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176975 5.324019 7.730576 2 9 0 -0.344254 7.440154 1.384537 3 9 0 2.915351 10.184019 4.809390 4 8 0 2.686186 5.923225 5.016100 5 1 0 1.735411 5.738937 4.989467 6 7 0 5.236109 6.059182 1.637513 7 7 0 4.965883 8.136662 2.516510 8 7 0 4.761267 7.181197 3.467744 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174043 15.990752 11 6 0 5.245780 7.410732 1.445526 12 6 0 4.924333 5.954575 2.918373 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881730 7.326968 5.121204 15 6 0 1.988128 8.114302 4.089123 16 6 0 1.182031 7.417223 3.178972 17 6 0 0.432386 8.130336 2.249846 18 6 0 0.407829 9.530786 2.237805 19 6 0 1.238039 10.189712 3.119850 20 6 0 2.024335 9.510128 4.007810 21 6 0 2.527478 7.837071 6.468329 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077559 6.425055 12.172557 27 6 0 0.734519 6.900028 13.431550 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762331 9.173459 12.570019 30 6 0 1.104892 8.688512 11.315139 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470908 7.871227 0.493520 33 1 0 4.804872 5.041988 3.483012 34 1 0 1.166301 6.335714 3.134649 35 1 0 -0.299563 10.040780 1.586734 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592155 4.604221 9.982735 38 1 0 1.201843 5.356304 12.037504 39 1 0 0.591722 6.210779 14.256190 40 1 0 0.638853 10.238802 12.729914 41 1 0 1.251206 9.371926 10.487413 42 1 0 4.648195 8.594790 4.955046 43 1 0 4.966109 6.936350 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754262 5.697456 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722345 8 N 5.319718 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711367 11.616470 11.772659 11.665332 11 C 7.298889 5.590444 4.943440 4.638232 5.260904 12 C 5.576995 5.684858 5.049767 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107445 6.396317 6.323454 26 C 4.706611 10.928557 8.468974 7.352169 7.245710 27 C 6.088151 12.107271 9.480626 8.693846 8.580133 28 C 6.798244 12.317178 9.330747 9.185171 9.089407 29 C 6.343470 11.372946 8.116902 8.445528 8.378998 30 C 5.031726 10.113124 6.916579 7.058697 7.007972 31 C 8.225624 13.629192 10.574158 10.612583 10.509747 32 H 8.349445 5.898801 5.523279 5.657129 6.222068 33 H 5.002718 6.055436 5.636493 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416056 10.964422 8.859377 7.198944 7.078554 39 H 6.773700 12.964061 10.508469 9.478858 9.348948 40 H 7.177346 11.726743 8.241368 9.072966 9.020296 41 H 4.984250 9.441376 5.972338 6.624800 6.607607 42 H 4.950599 6.245500 2.355761 3.315187 4.079387 43 H 3.904145 6.752722 3.907097 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689111 12.124309 16 C 4.544878 3.908194 3.598614 5.629369 12.991933 17 C 5.266914 4.541336 4.596014 6.678350 13.789563 18 C 5.977012 4.774633 5.097621 6.925937 13.765794 19 C 5.936596 4.298355 4.646001 6.192455 12.976788 20 C 5.276631 3.572546 3.634059 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332015 10.549308 9.482363 3.731145 4.842262 27 C 12.651903 11.771652 10.750403 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216100 10.946133 10.139625 4.228817 3.520029 30 C 10.846049 9.624326 8.787643 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345252 4.249980 3.708041 5.831785 13.223412 35 H 6.819044 5.675832 6.109616 7.846290 14.431933 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177171 10.608850 9.457299 4.089597 5.640516 39 H 13.447094 12.675267 11.606781 5.838269 3.496379 40 H 12.713983 11.289632 10.589194 4.865104 3.502314 41 H 10.255460 8.880315 8.148347 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418024 4.026422 3.610157 2.582516 1.401459 17 C 4.932902 5.035717 4.759310 3.858676 2.409051 18 C 5.341171 5.800971 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576967 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550533 10.032893 8.143136 7.334170 8.308104 27 C 12.817061 11.356730 9.378819 8.593872 9.504049 28 C 13.086506 11.800914 9.638317 8.875975 9.655149 29 C 12.122824 10.992623 8.711870 7.961547 8.634234 30 C 10.779097 9.621238 7.369365 6.586030 7.302406 31 C 14.461246 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139048 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294537 2.917468 2.195691 2.687513 37 H 9.701001 7.926669 6.569236 5.719339 6.871108 38 H 11.522330 9.867796 8.189742 7.385170 8.449944 39 H 13.682590 12.140151 10.260366 9.483564 10.437557 40 H 12.512361 11.531968 9.160549 8.449955 8.999851 41 H 10.077630 9.080777 6.732678 5.969645 6.562224 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719217 5.025826 4.290674 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461416 26 C 9.048751 10.088826 10.430408 9.805605 8.779360 27 C 10.275364 11.253241 11.503371 10.835437 9.863221 28 C 10.512873 11.390698 11.470435 10.711318 9.816814 29 C 9.563069 10.378002 10.344468 9.516552 8.661260 30 C 8.235250 9.107324 9.142938 8.332712 7.410633 31 C 11.874680 12.704808 12.722643 11.944647 11.101134 32 H 5.080574 5.342146 5.606375 5.494558 5.187976 33 H 4.342714 5.493380 6.405766 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095129 10.202233 10.681332 10.143357 9.077816 39 H 11.158348 12.159867 12.469877 11.843466 10.861279 40 H 9.973808 10.692056 10.518508 9.628850 8.861469 41 H 7.565643 8.370753 8.294128 7.412822 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420408 33 H 4.680933 5.300452 6.650922 7.248798 8.696736 34 H 3.901320 4.644148 6.322353 6.649230 8.022104 35 H 6.056275 7.133888 9.250812 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936094 7.128259 43 H 2.765433 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561561 13.811923 14.033681 13.027215 11.697755 33 H 9.555832 10.908414 11.468518 10.769628 9.398362 34 H 9.038785 10.321388 10.698951 9.861146 8.512335 35 H 11.270740 12.297696 12.211102 11.068533 9.921844 36 H 6.274914 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283690 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339644 9.488952 9.597131 8.568700 7.281110 43 H 7.718094 8.967569 9.323443 8.503248 7.176484 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088309 5.278541 3.877407 0.000000 35 H 13.419805 6.261023 7.391823 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619139 10.759333 7.263580 7.076419 10.179765 38 H 4.588183 12.562376 9.287623 8.956636 11.550634 39 H 2.678195 14.696075 11.626611 11.137074 13.265686 40 H 2.681361 13.367255 11.395955 10.372145 11.184377 41 H 4.606064 10.951524 8.968753 7.955434 9.059489 42 H 10.921241 4.594084 3.848874 4.532202 6.157655 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516240 10.423520 8.900909 43 H 3.316838 6.057359 7.686074 9.792400 9.029871 41 42 43 41 H 0.000000 42 H 6.538391 0.000000 43 H 6.660002 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697365137 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000040 0.000023 -0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2499 1718. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.47D-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 0.000000146 -0.000000021 -0.000000123 2 9 -0.000000563 0.000000221 0.000000226 3 9 -0.000000354 0.000000112 0.000000017 4 8 -0.000000057 0.000000149 -0.000000141 5 1 -0.000000218 0.000000087 -0.000000065 6 7 -0.000000462 0.000000400 -0.000000429 7 7 -0.000000482 0.000000346 -0.000000237 8 7 -0.000000298 0.000000278 -0.000000317 9 7 0.000000178 -0.000000107 0.000000021 10 7 0.000000862 -0.000000592 0.000000284 11 6 -0.000000539 0.000000377 -0.000000294 12 6 -0.000000388 0.000000338 -0.000000336 13 6 -0.000000193 0.000000201 -0.000000213 14 6 -0.000000215 0.000000100 -0.000000092 15 6 -0.000000293 0.000000131 0.000000029 16 6 -0.000000351 0.000000160 0.000000104 17 6 -0.000000474 0.000000245 0.000000234 18 6 -0.000000525 0.000000193 0.000000284 19 6 -0.000000487 0.000000191 0.000000223 20 6 -0.000000253 0.000000203 0.000000195 21 6 -0.000000047 0.000000056 -0.000000016 22 6 0.000000087 -0.000000064 -0.000000016 23 6 0.000000319 -0.000000152 -0.000000111 24 6 0.000000327 -0.000000179 0.000000040 25 6 0.000000422 -0.000000248 0.000000052 26 6 0.000000558 -0.000000314 0.000000059 27 6 0.000000665 -0.000000401 0.000000081 28 6 0.000000654 -0.000000443 0.000000166 29 6 0.000000530 -0.000000378 0.000000240 30 6 0.000000405 -0.000000285 0.000000174 31 6 0.000000766 -0.000000490 0.000000308 32 1 -0.000000648 0.000000461 -0.000000321 33 1 -0.000000263 0.000000262 -0.000000414 34 1 -0.000000338 0.000000163 0.000000017 35 1 -0.000000609 0.000000235 0.000000375 36 1 -0.000000078 0.000000023 0.000000052 37 1 0.000000397 -0.000000202 -0.000000104 38 1 0.000000576 -0.000000336 -0.000000033 39 1 0.000000772 -0.000000471 0.000000088 40 1 0.000000503 -0.000000365 0.000000306 41 1 0.000000310 -0.000000224 0.000000193 42 1 -0.000000239 0.000000190 -0.000000187 43 1 -0.000000100 0.000000151 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000015 Search for a local minimum. Step number 159 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 159 DE= -1.86D-11 DEPred=-4.17D-12 R= 4.47D+00 Trust test= 4.47D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.74486381D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 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-3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00004 -0.00004 -3.08458 D80 0.05683 -0.00000 0.00000 -0.00004 -0.00004 0.05679 D81 0.06745 -0.00000 0.00000 -0.00004 -0.00004 0.06740 D82 -3.07436 -0.00000 0.00000 -0.00004 -0.00004 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.553917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176985 5.324019 7.730579 2 9 0 -0.344254 7.440131 1.384539 3 9 0 2.915336 10.184018 4.809388 4 8 0 2.686196 5.923224 5.016103 5 1 0 1.735421 5.738930 4.989469 6 7 0 5.236110 6.059199 1.637508 7 7 0 4.965880 8.136676 2.516510 8 7 0 4.761268 7.181209 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174048 15.990751 11 6 0 5.245778 7.410750 1.445524 12 6 0 4.924336 5.954589 2.918368 13 6 0 4.394761 7.545828 4.820636 14 6 0 2.881733 7.326967 5.121205 15 6 0 1.988126 8.114295 4.089123 16 6 0 1.182033 7.417211 3.178973 17 6 0 0.432383 8.130318 2.249848 18 6 0 0.407817 9.530768 2.237804 19 6 0 1.238024 10.189700 3.119849 20 6 0 2.024324 9.510122 4.007809 21 6 0 2.527480 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745910 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077513 6.425052 12.172547 27 6 0 0.734472 6.900026 13.431539 28 6 0 0.573809 8.280423 13.638678 29 6 0 0.762378 9.173464 12.570030 30 6 0 1.104939 8.688516 11.315149 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470904 7.871247 0.493519 33 1 0 4.804879 5.041999 3.483005 34 1 0 1.166310 6.335701 3.134652 35 1 0 -0.299577 10.040757 1.586732 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592168 4.604220 9.982739 38 1 0 1.201756 5.356297 12.037486 39 1 0 0.591638 6.210776 14.256171 40 1 0 0.638936 10.238810 12.729932 41 1 0 1.251287 9.371932 10.487431 42 1 0 4.648191 8.594799 4.955046 43 1 0 4.966114 6.936359 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754253 5.697451 4.235027 4.857267 7 N 6.547937 5.473943 3.695081 4.042807 4.722348 8 N 5.319722 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616467 11.772659 11.665333 11 C 7.298894 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684849 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115093 4.195606 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768702 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485610 6.655283 4.478257 4.390329 24 C 2.575649 8.616445 6.110572 4.933669 4.883935 25 C 4.012792 9.845773 7.107444 6.396317 6.323454 26 C 4.706612 10.928537 8.468975 7.352169 7.245703 27 C 6.088152 12.107253 9.480626 8.693845 8.580128 28 C 6.798245 12.317177 9.330744 9.185171 9.089408 29 C 6.343471 11.372963 8.116897 8.445528 8.379005 30 C 5.031726 10.113143 6.916575 7.058697 7.007981 31 C 8.225625 13.629192 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002724 6.055424 5.636490 2.759667 3.489515 34 H 4.813264 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258572 7.723243 5.253964 5.122580 38 H 4.416057 10.964387 8.859382 7.198943 7.078541 39 H 6.773701 12.964032 10.508471 9.478857 9.348938 40 H 7.177346 11.726773 8.241360 9.072966 9.020308 41 H 4.984250 9.441412 5.972330 6.624801 6.607622 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904150 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544872 3.908195 3.598612 5.629369 12.991933 17 C 5.266905 4.541337 4.596011 6.678350 13.789562 18 C 5.977003 4.774631 5.097618 6.925937 13.765793 19 C 5.936587 4.298352 4.645998 6.192455 12.976786 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844118 2.312913 7.792435 24 C 8.911352 8.073191 7.028857 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332027 10.549318 9.482375 3.731146 4.842262 27 C 12.651914 11.771660 10.750413 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216094 10.946123 10.139617 4.228816 3.520029 30 C 10.846043 9.624315 8.787634 2.840784 4.844834 31 C 14.470650 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602577 14.044962 34 H 4.345247 4.249981 3.708039 5.831785 13.223413 35 H 6.819034 5.675830 6.109613 7.846289 14.431931 36 H 6.330981 4.816758 4.216970 2.561369 9.748713 37 H 9.221614 8.922149 7.689554 3.348689 7.728854 38 H 11.177192 10.608869 9.457321 4.089599 5.640515 39 H 13.447110 12.675280 11.606798 5.838270 3.496379 40 H 12.713970 11.289614 10.589178 4.865102 3.502314 41 H 10.255445 8.880295 8.148328 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655374 23 C 8.877001 7.209605 5.656116 4.771184 5.907396 24 C 9.076758 7.634828 5.698008 4.821300 5.816436 25 C 10.440077 9.061157 7.016737 6.190188 7.090643 26 C 11.550544 10.032907 8.143149 7.334172 8.308098 27 C 12.817070 11.356742 9.378829 8.593873 9.504043 28 C 13.086505 11.800917 9.638318 8.875975 9.655148 29 C 12.122815 10.992617 8.711860 7.961545 8.634238 30 C 10.779088 9.621231 7.369354 6.586027 7.302411 31 C 14.461244 13.210608 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011704 33 H 3.155424 1.079771 2.868206 3.406357 4.211944 34 H 4.544331 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926675 6.569238 5.719339 6.871107 38 H 11.522349 9.867820 8.189765 7.385174 8.449935 39 H 13.682604 12.140169 10.260382 9.483566 10.437549 40 H 12.512345 11.531955 9.160532 8.449952 8.999858 41 H 10.077612 9.080762 6.732656 5.969641 6.562235 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143858 5.516282 4.321195 23 C 6.512953 7.711415 8.311473 7.842803 6.713989 24 C 6.612307 7.705742 8.076695 7.444525 6.350603 25 C 7.919041 8.924037 9.173557 8.481146 7.461415 26 C 9.048739 10.088810 10.430392 9.805594 8.779354 27 C 10.275354 11.253226 11.503356 10.835427 9.863215 28 C 10.512872 11.390697 11.470433 10.711316 9.816812 29 C 9.563078 10.378015 10.344479 9.516559 8.661263 30 C 8.235261 9.107338 9.142951 8.332720 7.410637 31 C 11.874680 12.704807 12.722641 11.944645 11.101132 32 H 5.080574 5.342143 5.606370 5.494552 5.187972 33 H 4.342704 5.493369 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577649 9.255137 8.855634 7.743024 38 H 9.095108 10.202205 10.681306 10.143340 9.077807 39 H 11.158332 12.159844 12.469855 11.843451 10.861271 40 H 9.973825 10.692079 10.518530 9.628863 8.861474 41 H 7.565665 8.370782 8.294155 7.412840 6.527035 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122522 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865573 9.920415 10.076463 11.420408 33 H 4.680933 5.300455 6.650929 7.248804 8.696741 34 H 3.901322 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250808 8.982443 10.017711 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906557 6.133698 5.936095 7.128258 43 H 2.765435 3.474375 5.223354 5.385125 6.698594 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561571 13.811930 14.033679 13.027205 11.697746 33 H 9.555848 10.908428 11.468523 10.769625 9.398358 34 H 9.038773 10.321378 10.698952 9.861157 8.512347 35 H 11.270722 12.297679 12.211100 11.068548 9.921861 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230909 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339656 9.488961 9.597129 8.568685 7.281094 43 H 7.718115 8.967587 9.323446 8.503236 7.176471 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088310 5.278542 3.877396 0.000000 35 H 13.419804 6.261018 7.391813 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263587 7.076417 10.179762 38 H 4.588183 12.562394 9.287648 8.956615 11.550602 39 H 2.678195 14.696088 11.626631 11.137058 13.265659 40 H 2.681361 13.367238 11.395946 10.372164 11.184405 41 H 4.606064 10.951506 8.968741 7.955456 9.059522 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222617 0.000000 39 H 8.349008 4.673789 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119607 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109268 8.516264 10.423537 8.900885 43 H 3.316839 6.057363 7.686109 9.792426 9.029849 41 42 43 41 H 0.000000 42 H 6.538362 0.000000 43 H 6.659974 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698862281 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000037 -0.000022 0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 929 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1974 1867. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.36D-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 0.000000156 -0.000000072 -0.000000122 2 9 -0.000000534 0.000000247 0.000000258 3 9 -0.000000281 0.000000129 0.000000079 4 8 -0.000000212 0.000000088 -0.000000154 5 1 -0.000000055 0.000000109 -0.000000058 6 7 -0.000000507 0.000000363 -0.000000314 7 7 -0.000000428 0.000000366 -0.000000280 8 7 -0.000000364 0.000000234 -0.000000249 9 7 0.000000178 -0.000000144 0.000000070 10 7 0.000000856 -0.000000571 0.000000338 11 6 -0.000000544 0.000000437 -0.000000337 12 6 -0.000000304 0.000000265 -0.000000432 13 6 -0.000000217 0.000000185 -0.000000220 14 6 -0.000000131 0.000000113 -0.000000066 15 6 -0.000000294 0.000000245 0.000000074 16 6 -0.000000394 0.000000185 0.000000065 17 6 -0.000000516 0.000000110 0.000000151 18 6 -0.000000542 0.000000216 0.000000268 19 6 -0.000000376 0.000000222 0.000000321 20 6 -0.000000399 0.000000141 0.000000079 21 6 -0.000000061 0.000000025 -0.000000012 22 6 0.000000084 -0.000000007 -0.000000047 23 6 0.000000306 -0.000000128 -0.000000052 24 6 0.000000293 -0.000000171 -0.000000028 25 6 0.000000434 -0.000000283 0.000000092 26 6 0.000000572 -0.000000332 0.000000010 27 6 0.000000689 -0.000000446 0.000000119 28 6 0.000000655 -0.000000417 0.000000207 29 6 0.000000507 -0.000000337 0.000000196 30 6 0.000000405 -0.000000293 0.000000168 31 6 0.000000758 -0.000000523 0.000000248 32 1 -0.000000652 0.000000471 -0.000000316 33 1 -0.000000263 0.000000304 -0.000000408 34 1 -0.000000338 0.000000190 0.000000040 35 1 -0.000000627 0.000000228 0.000000375 36 1 -0.000000066 0.000000031 0.000000019 37 1 0.000000404 -0.000000174 -0.000000123 38 1 0.000000590 -0.000000297 -0.000000020 39 1 0.000000784 -0.000000453 0.000000078 40 1 0.000000494 -0.000000387 0.000000303 41 1 0.000000292 -0.000000236 0.000000195 42 1 -0.000000218 0.000000189 -0.000000199 43 1 -0.000000136 0.000000179 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000020 Search for a local minimum. Step number 160 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 160 DE= 2.59D-11 DEPred=-3.55D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.25023221D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003637 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08458 0.00000 0.00000 0.00006 0.00006 -3.08453 D80 0.05679 0.00000 0.00000 0.00006 0.00006 0.05685 D81 0.06740 0.00000 0.00000 0.00006 0.00006 0.06746 D82 -3.07440 0.00000 0.00000 0.00006 0.00006 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.495759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324020 7.730575 2 9 0 -0.344254 7.440163 1.384534 3 9 0 2.915356 10.184019 4.809391 4 8 0 2.686182 5.923226 5.016099 5 1 0 1.735406 5.738939 4.989466 6 7 0 5.236108 6.059176 1.637515 7 7 0 4.965884 8.136657 2.516511 8 7 0 4.761266 7.181193 3.467745 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410726 1.445527 12 6 0 4.924331 5.954571 2.918374 13 6 0 4.394759 7.545817 4.820637 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417228 3.178971 17 6 0 0.432388 8.130342 2.249845 18 6 0 0.407834 9.530793 2.237804 19 6 0 1.238045 10.189717 3.119850 20 6 0 2.024339 9.510131 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183979 7.111990 7.598933 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077576 6.425056 12.172561 27 6 0 0.734536 6.900028 13.431554 28 6 0 0.573809 8.280419 13.638678 29 6 0 0.762315 9.173457 12.570016 30 6 0 1.104876 8.688511 11.315135 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871220 0.493522 33 1 0 4.804868 5.041984 3.483014 34 1 0 1.166299 6.335718 3.134648 35 1 0 -0.299556 10.040788 1.586732 36 1 0 2.528200 8.913196 6.597672 37 1 0 1.592150 4.604222 9.982734 38 1 0 1.201875 5.356306 12.037510 39 1 0 0.591753 6.210780 14.256197 40 1 0 0.638823 10.238799 12.729908 41 1 0 1.251176 9.371924 10.487406 42 1 0 4.648196 8.594787 4.955046 43 1 0 4.966106 6.936346 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754264 5.697457 4.235024 4.857266 7 N 6.547933 5.473942 3.695085 4.042803 4.722345 8 N 5.319716 5.520251 3.771520 2.878516 3.681244 9 N 2.616287 7.703121 4.777766 4.227817 4.255529 10 N 9.385756 14.711368 11.616471 11.772659 11.665332 11 C 7.298887 5.590445 4.943441 4.638231 5.260903 12 C 5.576993 5.684860 5.049767 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012791 9.845777 7.107446 6.396317 6.323454 26 C 4.706611 10.928566 8.468973 7.352169 7.245713 27 C 6.088151 12.107279 9.480626 8.693845 8.580135 28 C 6.798244 12.317180 9.330748 9.185171 9.089407 29 C 6.343470 11.372942 8.116904 8.445528 8.378995 30 C 5.031726 10.113120 6.916581 7.058696 7.007970 31 C 8.225624 13.629194 10.574159 10.612583 10.509747 32 H 8.349443 5.898801 5.523280 5.657128 6.222068 33 H 5.002715 6.055438 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964437 8.859376 7.198943 7.078559 39 H 6.773700 12.964073 10.508468 9.478858 9.348951 40 H 7.177345 11.726734 8.241371 9.072966 9.020293 41 H 4.984249 9.441365 5.972341 6.624799 6.607602 42 H 4.950599 6.245500 2.355761 3.315187 4.079386 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822901 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367586 2.991170 4.689112 12.124310 16 C 4.544880 3.908194 3.598615 5.629369 12.991934 17 C 5.266915 4.541336 4.596015 6.678351 13.789565 18 C 5.977014 4.774633 5.097622 6.925938 13.765797 19 C 5.936597 4.298355 4.646002 6.192456 12.976791 20 C 5.276632 3.572547 3.634060 5.083585 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505342 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028853 1.348192 6.880465 25 C 10.334493 9.380525 8.392555 2.446184 5.404389 26 C 11.332010 10.549304 9.482358 3.731144 4.842262 27 C 12.651898 11.771649 10.750399 4.874951 3.516312 28 C 13.065178 11.958830 11.054003 5.079760 2.596639 29 C 12.216102 10.946137 10.139628 4.228818 3.520029 30 C 10.846051 9.624330 8.787646 2.840786 4.844834 31 C 14.470647 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508766 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345253 4.249979 3.708042 5.831785 13.223412 35 H 6.819046 5.675832 6.109617 7.846291 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221605 8.922145 7.689548 3.348689 7.728850 38 H 11.177163 10.608843 9.457291 4.089596 5.640516 39 H 13.447088 12.675262 11.606775 5.838268 3.496379 40 H 12.713987 11.289639 10.589199 4.865104 3.502314 41 H 10.255465 8.880322 8.148354 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610157 2.582516 1.401459 17 C 4.932902 5.035719 4.759310 3.858676 2.409051 18 C 5.341172 5.800973 5.148469 4.392152 2.816230 19 C 5.156364 5.618341 4.455079 3.860368 2.410280 20 C 4.620658 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656112 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816437 25 C 10.440075 9.061151 7.016734 6.190188 7.090645 26 C 11.550529 10.032888 8.143131 7.334170 8.308107 27 C 12.817058 11.356725 9.378814 8.593872 9.504051 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122827 10.992624 8.711873 7.961548 8.634233 30 C 10.779100 9.621240 7.369368 6.586030 7.302405 31 C 14.461246 13.210604 11.012323 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544331 3.783497 3.837950 2.805651 2.179403 35 H 6.139050 6.764572 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926667 6.569235 5.719339 6.871109 38 H 11.522323 9.867788 8.189733 7.385168 8.449948 39 H 13.682584 12.140144 10.260359 9.483563 10.437561 40 H 12.512366 11.531972 9.160555 8.449957 8.999849 41 H 10.077636 9.080782 6.732685 5.969646 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711421 8.311478 7.842807 6.713992 24 C 6.612309 7.705746 8.076699 7.444528 6.350605 25 C 7.919043 8.924041 9.173561 8.481151 7.461418 26 C 9.048756 10.088833 10.430415 9.805610 8.779363 27 C 10.275369 11.253247 11.503378 10.835442 9.863224 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563066 10.377999 10.344465 9.516551 8.661261 30 C 8.235247 9.107320 9.142935 8.332710 7.410633 31 C 11.874681 12.704810 12.722645 11.944649 11.101136 32 H 5.080575 5.342146 5.606376 5.494559 5.187977 33 H 4.342716 5.493382 6.405768 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095137 10.202244 10.681343 10.143364 9.077819 39 H 11.158355 12.159877 12.469887 11.843473 10.861283 40 H 9.973803 10.692049 10.518502 9.628847 8.861468 41 H 7.565636 8.370744 8.294119 7.412817 6.527025 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478336 5.719134 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650919 7.248795 8.696733 34 H 3.901320 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926430 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133696 5.936094 7.128258 43 H 2.765433 3.474371 5.223346 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033681 13.027218 11.697758 33 H 9.555826 10.908408 11.468515 10.769629 9.398363 34 H 9.038790 10.321392 10.698952 9.861143 8.512331 35 H 11.270749 12.297704 12.211105 11.068530 9.921841 36 H 6.274913 7.346565 7.334564 6.233376 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339639 9.488947 9.597131 8.568705 7.281115 43 H 7.718086 8.967562 9.323441 8.503251 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088309 5.278541 3.877408 0.000000 35 H 13.419808 6.261024 7.391825 4.274613 0.000000 36 H 8.653610 6.856086 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263577 7.076420 10.179767 38 H 4.588183 12.562370 9.287613 8.956644 11.550647 39 H 2.678195 14.696070 11.626603 11.137081 13.265698 40 H 2.681361 13.367261 11.395958 10.372140 11.184370 41 H 4.606064 10.951530 8.968758 7.955426 9.059479 42 H 10.921242 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109267 8.516231 10.423513 8.900917 43 H 3.316837 6.057356 7.686060 9.792389 9.029878 41 42 43 41 H 0.000000 42 H 6.538402 0.000000 43 H 6.660012 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1696997512 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000051 0.000030 -0.000017 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1962 48. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.16D-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 0.000000150 -0.000000013 -0.000000145 2 9 -0.000000568 0.000000221 0.000000222 3 9 -0.000000377 0.000000098 -0.000000006 4 8 -0.000000048 0.000000160 -0.000000134 5 1 -0.000000231 0.000000080 -0.000000066 6 7 -0.000000458 0.000000397 -0.000000439 7 7 -0.000000488 0.000000336 -0.000000245 8 7 -0.000000289 0.000000274 -0.000000315 9 7 0.000000187 -0.000000088 -0.000000009 10 7 0.000000858 -0.000000590 0.000000292 11 6 -0.000000538 0.000000386 -0.000000287 12 6 -0.000000395 0.000000357 -0.000000330 13 6 -0.000000196 0.000000202 -0.000000203 14 6 -0.000000228 0.000000120 -0.000000092 15 6 -0.000000313 0.000000131 -0.000000002 16 6 -0.000000329 0.000000169 0.000000131 17 6 -0.000000461 0.000000266 0.000000249 18 6 -0.000000512 0.000000207 0.000000297 19 6 -0.000000504 0.000000150 0.000000202 20 6 -0.000000229 0.000000207 0.000000226 21 6 -0.000000043 0.000000062 -0.000000022 22 6 0.000000091 -0.000000065 -0.000000030 23 6 0.000000319 -0.000000183 -0.000000115 24 6 0.000000321 -0.000000161 0.000000070 25 6 0.000000421 -0.000000236 0.000000051 26 6 0.000000554 -0.000000320 0.000000091 27 6 0.000000659 -0.000000355 0.000000090 28 6 0.000000647 -0.000000435 0.000000181 29 6 0.000000522 -0.000000407 0.000000279 30 6 0.000000400 -0.000000265 0.000000183 31 6 0.000000789 -0.000000514 0.000000242 32 1 -0.000000647 0.000000458 -0.000000321 33 1 -0.000000263 0.000000256 -0.000000414 34 1 -0.000000340 0.000000164 0.000000011 35 1 -0.000000605 0.000000231 0.000000378 36 1 -0.000000079 0.000000009 0.000000057 37 1 0.000000394 -0.000000224 -0.000000088 38 1 0.000000578 -0.000000350 -0.000000040 39 1 0.000000776 -0.000000473 0.000000080 40 1 0.000000504 -0.000000371 0.000000298 41 1 0.000000311 -0.000000224 0.000000187 42 1 -0.000000239 0.000000184 -0.000000187 43 1 -0.000000096 0.000000148 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000020 Search for a local minimum. Step number 161 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 161 DE= -2.14D-11 DEPred=-6.50D-12 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.35249950D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002374 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.944604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344252 7.440141 1.384536 3 9 0 2.915342 10.184018 4.809389 4 8 0 2.686190 5.923224 5.016102 5 1 0 1.735415 5.738934 4.989468 6 7 0 5.236108 6.059192 1.637510 7 7 0 4.965882 8.136670 2.516512 8 7 0 4.761266 7.181203 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174045 15.990752 11 6 0 5.245779 7.410743 1.445526 12 6 0 4.924333 5.954583 2.918370 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178972 17 6 0 0.432386 8.130326 2.249845 18 6 0 0.407824 9.530776 2.237802 19 6 0 1.238032 10.189705 3.119848 20 6 0 2.024329 9.510124 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077535 6.425053 12.172552 27 6 0 0.734495 6.900027 13.431545 28 6 0 0.573810 8.280422 13.638678 29 6 0 0.762356 9.173461 12.570025 30 6 0 1.104917 8.688514 11.315145 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871239 0.493521 33 1 0 4.804872 5.041994 3.483007 34 1 0 1.166306 6.335706 3.134649 35 1 0 -0.299568 10.040767 1.586730 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982737 38 1 0 1.201798 5.356300 12.037495 39 1 0 0.591678 6.210777 14.256181 40 1 0 0.638897 10.238806 12.729924 41 1 0 1.251249 9.371929 10.487423 42 1 0 4.648192 8.594794 4.955047 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857421 5.754254 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255530 10 N 9.385756 14.711370 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638234 5.260906 12 C 5.576998 5.684850 5.049764 3.067694 3.808563 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928549 8.468975 7.352169 7.245707 27 C 6.088152 12.107264 9.480626 8.693845 8.580131 28 C 6.798244 12.317180 9.330746 9.185171 9.089408 29 C 6.343471 11.372958 8.116899 8.445528 8.379002 30 C 5.031726 10.113137 6.916577 7.058697 7.007977 31 C 8.225624 13.629195 10.574156 10.612583 10.509748 32 H 8.349447 5.898799 5.523275 5.657132 6.222071 33 H 5.002721 6.055425 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964406 8.859380 7.198943 7.078547 39 H 6.773701 12.964049 10.508470 9.478857 9.348943 40 H 7.177346 11.726762 8.241364 9.072966 9.020303 41 H 4.984250 9.441398 5.972334 6.624800 6.607615 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615690 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544872 3.908194 3.598612 5.629370 12.991935 17 C 5.266906 4.541336 4.596011 6.678351 13.789565 18 C 5.977004 4.774631 5.097618 6.925939 13.765796 19 C 5.936588 4.298352 4.645998 6.192456 12.976789 20 C 5.276625 3.572544 3.634057 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844115 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332021 10.549312 9.482369 3.731145 4.842262 27 C 12.651909 11.771655 10.750408 4.874951 3.516312 28 C 13.065180 11.958827 11.054003 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844834 31 C 14.470648 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345247 4.249981 3.708039 5.831786 13.223414 35 H 6.819034 5.675830 6.109613 7.846292 14.431936 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689552 3.348689 7.728852 38 H 11.177182 10.608860 9.457310 4.089598 5.640515 39 H 13.447103 12.675273 11.606789 5.838269 3.496379 40 H 12.713976 11.289622 10.589185 4.865103 3.502314 41 H 10.255452 8.880303 8.148337 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828359 2.578790 1.575948 0.000000 16 C 4.418022 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392152 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550538 10.032900 8.143142 7.334171 8.308102 27 C 12.817065 11.356736 9.378823 8.593873 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122819 10.992619 8.711864 7.961546 8.634237 30 C 10.779092 9.621234 7.369358 6.586028 7.302409 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926672 6.569236 5.719339 6.871108 38 H 11.522340 9.867809 8.189753 7.385172 8.449940 39 H 13.682597 12.140160 10.260374 9.483565 10.437554 40 H 12.512352 11.531961 9.160539 8.449953 8.999856 41 H 10.077620 9.080769 6.732666 5.969643 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048746 10.088820 10.430402 9.805601 8.779358 27 C 10.275360 11.253235 11.503366 10.835434 9.863219 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563076 10.378012 10.344477 9.516558 8.661263 30 C 8.235257 9.107334 9.142948 8.332718 7.410636 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080574 5.342143 5.606371 5.494553 5.187972 33 H 4.342705 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095119 10.202220 10.681321 10.143349 9.077812 39 H 11.158341 12.159857 12.469868 11.843460 10.861276 40 H 9.973818 10.692071 10.518522 9.628859 8.861473 41 H 7.565656 8.370770 8.294145 7.412833 6.527033 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901322 4.644150 6.322354 6.649231 8.022105 35 H 6.056277 7.133889 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811926 14.033679 13.027209 11.697750 33 H 9.555841 10.908422 11.468521 10.769627 9.398360 34 H 9.038780 10.321384 10.698953 9.861153 8.512343 35 H 11.270734 12.297690 12.211104 11.068545 9.921856 36 H 6.274915 7.346565 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568691 7.281101 43 H 7.718104 8.967578 9.323444 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088311 5.278542 3.877397 0.000000 35 H 13.419808 6.261018 7.391814 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263584 7.076419 10.179766 38 H 4.588183 12.562386 9.287637 8.956626 11.550620 39 H 2.678195 14.696081 11.626622 11.137067 13.265675 40 H 2.681361 13.367245 11.395950 10.372157 11.184396 41 H 4.606064 10.951514 8.968747 7.955447 9.059510 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790222 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516251 10.423528 8.900895 43 H 3.316839 6.057360 7.686092 9.792413 9.029859 41 42 43 41 H 0.000000 42 H 6.538375 0.000000 43 H 6.659987 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698588792 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000034 -0.000020 0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000000161 -0.000000066 -0.000000145 2 9 -0.000000533 0.000000247 0.000000260 3 9 -0.000000235 0.000000168 0.000000118 4 8 -0.000000208 0.000000102 -0.000000150 5 1 -0.000000063 0.000000101 -0.000000058 6 7 -0.000000493 0.000000383 -0.000000373 7 7 -0.000000437 0.000000312 -0.000000254 8 7 -0.000000360 0.000000277 -0.000000257 9 7 0.000000189 -0.000000113 0.000000033 10 7 0.000000857 -0.000000572 0.000000335 11 6 -0.000000543 0.000000433 -0.000000338 12 6 -0.000000317 0.000000297 -0.000000386 13 6 -0.000000218 0.000000174 -0.000000242 14 6 -0.000000131 0.000000147 -0.000000076 15 6 -0.000000309 0.000000169 0.000000057 16 6 -0.000000382 0.000000201 0.000000075 17 6 -0.000000485 0.000000187 0.000000182 18 6 -0.000000526 0.000000222 0.000000292 19 6 -0.000000447 0.000000163 0.000000241 20 6 -0.000000436 0.000000123 0.000000060 21 6 -0.000000057 0.000000018 -0.000000028 22 6 0.000000081 -0.000000011 -0.000000041 23 6 0.000000306 -0.000000164 -0.000000049 24 6 0.000000289 -0.000000166 -0.000000008 25 6 0.000000432 -0.000000273 0.000000092 26 6 0.000000564 -0.000000349 0.000000041 27 6 0.000000679 -0.000000407 0.000000130 28 6 0.000000649 -0.000000415 0.000000229 29 6 0.000000504 -0.000000356 0.000000231 30 6 0.000000407 -0.000000267 0.000000166 31 6 0.000000770 -0.000000536 0.000000210 32 1 -0.000000653 0.000000466 -0.000000312 33 1 -0.000000264 0.000000283 -0.000000402 34 1 -0.000000339 0.000000200 0.000000039 35 1 -0.000000604 0.000000211 0.000000397 36 1 -0.000000067 0.000000030 0.000000026 37 1 0.000000401 -0.000000192 -0.000000109 38 1 0.000000589 -0.000000310 -0.000000029 39 1 0.000000783 -0.000000456 0.000000069 40 1 0.000000499 -0.000000386 0.000000297 41 1 0.000000297 -0.000000235 0.000000188 42 1 -0.000000217 0.000000181 -0.000000195 43 1 -0.000000134 0.000000178 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000013 Search for a local minimum. Step number 162 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 162 DE= -6.82D-12 DEPred=-2.94D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.64198406D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002194 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08456 0.00000 0.00000 0.00003 0.00003 -3.08453 D80 0.05681 0.00000 0.00000 0.00003 0.00003 0.05685 D81 0.06742 0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07438 0.00000 0.00000 0.00003 0.00003 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.414203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176972 5.324020 7.730575 2 9 0 -0.344253 7.440161 1.384534 3 9 0 2.915355 10.184018 4.809391 4 8 0 2.686182 5.923225 5.016099 5 1 0 1.735406 5.738939 4.989466 6 7 0 5.236107 6.059178 1.637514 7 7 0 4.965884 8.136659 2.516512 8 7 0 4.761266 7.181194 3.467745 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245781 7.410729 1.445527 12 6 0 4.924330 5.954572 2.918373 13 6 0 4.394759 7.545817 4.820637 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417227 3.178970 17 6 0 0.432389 8.130341 2.249845 18 6 0 0.407833 9.530791 2.237803 19 6 0 1.238044 10.189715 3.119849 20 6 0 2.024338 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745901 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077573 6.425056 12.172560 27 6 0 0.734533 6.900028 13.431553 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762318 9.173457 12.570017 30 6 0 1.104879 8.688511 11.315136 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871223 0.493522 33 1 0 4.804867 5.041985 3.483012 34 1 0 1.166300 6.335717 3.134648 35 1 0 -0.299556 10.040787 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592151 4.604222 9.982735 38 1 0 1.201870 5.356305 12.037510 39 1 0 0.591747 6.210781 14.256196 40 1 0 0.638828 10.238800 12.729909 41 1 0 1.251182 9.371924 10.487408 42 1 0 4.648196 8.594787 4.955047 43 1 0 4.966106 6.936346 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754261 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695084 4.042804 4.722346 8 N 5.319717 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943440 4.638232 5.260904 12 C 5.576994 5.684857 5.049767 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928566 8.468973 7.352169 7.245712 27 C 6.088151 12.107279 9.480626 8.693845 8.580135 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372944 8.116903 8.445528 8.378996 30 C 5.031726 10.113121 6.916581 7.058696 7.007970 31 C 8.225624 13.629195 10.574158 10.612582 10.509747 32 H 8.349444 5.898800 5.523279 5.657129 6.222069 33 H 5.002716 6.055435 5.636493 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964435 8.859376 7.198943 7.078558 39 H 6.773700 12.964072 10.508468 9.478858 9.348951 40 H 7.177345 11.726737 8.241370 9.072965 9.020293 41 H 4.984250 9.441368 5.972340 6.624799 6.607603 42 H 4.950598 6.245500 2.355761 3.315187 4.079387 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124310 16 C 4.544878 3.908194 3.598614 5.629370 12.991934 17 C 5.266913 4.541336 4.596014 6.678352 13.789565 18 C 5.977011 4.774632 5.097621 6.925939 13.765797 19 C 5.936595 4.298354 4.646001 6.192457 12.976791 20 C 5.276630 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332011 10.549304 9.482359 3.731145 4.842262 27 C 12.651900 11.771649 10.750400 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946136 10.139627 4.228818 3.520029 30 C 10.846051 9.624329 8.787646 2.840786 4.844833 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345252 4.249979 3.708041 5.831785 13.223413 35 H 6.819043 5.675831 6.109616 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221607 8.922145 7.689549 3.348689 7.728850 38 H 11.177165 10.608844 9.457292 4.089596 5.640516 39 H 13.447089 12.675262 11.606776 5.838269 3.496379 40 H 12.713986 11.289637 10.589198 4.865104 3.502314 41 H 10.255464 8.880320 8.148352 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876995 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816437 25 C 10.440075 9.061152 7.016734 6.190188 7.090645 26 C 11.550530 10.032889 8.143132 7.334170 8.308107 27 C 12.817059 11.356726 9.378815 8.593872 9.504051 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122826 10.992624 8.711872 7.961547 8.634234 30 C 10.779099 9.621240 7.369367 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837949 2.805651 2.179403 35 H 6.139047 6.764570 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522325 9.867790 8.189734 7.385169 8.449948 39 H 13.682585 12.140146 10.260360 9.483563 10.437561 40 H 12.512364 11.531971 9.160554 8.449956 8.999849 41 H 10.077634 9.080781 6.732684 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048755 10.088833 10.430414 9.805610 8.779362 27 C 10.275369 11.253247 11.503377 10.835442 9.863223 28 C 10.512875 11.390701 11.470438 10.711321 9.816815 29 C 9.563067 10.378001 10.344466 9.516552 8.661261 30 C 8.235248 9.107322 9.142936 8.332711 7.410633 31 C 11.874682 12.704810 12.722646 11.944649 11.101136 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342713 5.493379 6.405766 6.273216 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577654 9.255142 8.855638 7.743026 38 H 9.095136 10.202243 10.681342 10.143364 9.077819 39 H 11.158355 12.159876 12.469886 11.843473 10.861282 40 H 9.973804 10.692051 10.518504 9.628848 8.861468 41 H 7.565638 8.370747 8.294121 7.412818 6.527026 42 H 4.068832 5.030592 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248797 8.696734 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936093 7.128258 43 H 2.765433 3.474371 5.223347 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027217 11.697757 33 H 9.555828 10.908410 11.468517 10.769630 9.398363 34 H 9.038790 10.321392 10.698952 9.861144 8.512333 35 H 11.270749 12.297704 12.211106 11.068532 9.921842 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339639 9.488947 9.597130 8.568703 7.281114 43 H 7.718087 8.967564 9.323442 8.503251 7.176487 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088310 5.278541 3.877406 0.000000 35 H 13.419809 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263579 7.076420 10.179768 38 H 4.588183 12.562371 9.287616 8.956644 11.550646 39 H 2.678195 14.696071 11.626606 11.137081 13.265697 40 H 2.681361 13.367259 11.395958 10.372141 11.184372 41 H 4.606064 10.951528 8.968757 7.955428 9.059482 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516232 10.423514 8.900915 43 H 3.316838 6.057357 7.686063 9.792391 9.029877 41 42 43 41 H 0.000000 42 H 6.538399 0.000000 43 H 6.660010 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697388228 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000031 0.000018 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3396 2724. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000150 -0.000000027 -0.000000132 2 9 -0.000000559 0.000000223 0.000000230 3 9 -0.000000296 0.000000154 0.000000067 4 8 -0.000000074 0.000000150 -0.000000140 5 1 -0.000000202 0.000000083 -0.000000064 6 7 -0.000000457 0.000000415 -0.000000458 7 7 -0.000000480 0.000000311 -0.000000225 8 7 -0.000000304 0.000000307 -0.000000314 9 7 0.000000181 -0.000000092 0.000000019 10 7 0.000000862 -0.000000589 0.000000291 11 6 -0.000000539 0.000000377 -0.000000301 12 6 -0.000000385 0.000000345 -0.000000316 13 6 -0.000000201 0.000000188 -0.000000231 14 6 -0.000000203 0.000000131 -0.000000108 15 6 -0.000000298 0.000000074 0.000000028 16 6 -0.000000349 0.000000174 0.000000105 17 6 -0.000000458 0.000000289 0.000000246 18 6 -0.000000516 0.000000203 0.000000298 19 6 -0.000000529 0.000000154 0.000000173 20 6 -0.000000312 0.000000178 0.000000156 21 6 -0.000000043 0.000000045 -0.000000034 22 6 0.000000081 -0.000000067 -0.000000009 23 6 0.000000315 -0.000000165 -0.000000094 24 6 0.000000321 -0.000000183 0.000000040 25 6 0.000000422 -0.000000251 0.000000059 26 6 0.000000557 -0.000000328 0.000000063 27 6 0.000000664 -0.000000395 0.000000086 28 6 0.000000650 -0.000000439 0.000000187 29 6 0.000000528 -0.000000377 0.000000247 30 6 0.000000409 -0.000000276 0.000000164 31 6 0.000000768 -0.000000498 0.000000289 32 1 -0.000000650 0.000000458 -0.000000314 33 1 -0.000000264 0.000000252 -0.000000408 34 1 -0.000000340 0.000000174 0.000000021 35 1 -0.000000595 0.000000220 0.000000392 36 1 -0.000000078 0.000000032 0.000000054 37 1 0.000000398 -0.000000200 -0.000000105 38 1 0.000000576 -0.000000333 -0.000000036 39 1 0.000000772 -0.000000472 0.000000084 40 1 0.000000504 -0.000000363 0.000000303 41 1 0.000000311 -0.000000225 0.000000190 42 1 -0.000000234 0.000000189 -0.000000186 43 1 -0.000000103 0.000000153 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000016 Search for a local minimum. Step number 163 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 163 DE= 4.55D-12 DEPred=-2.41D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.17074910D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002994 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00005 -0.00005 -3.08458 D80 0.05685 -0.00000 0.00000 -0.00005 -0.00005 0.05680 D81 0.06746 -0.00000 0.00000 -0.00005 -0.00005 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00005 -0.00005 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.396016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344253 7.440134 1.384537 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738931 4.989469 6 7 0 5.236109 6.059197 1.637508 7 7 0 4.965880 8.136674 2.516511 8 7 0 4.761267 7.181207 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410748 1.445525 12 6 0 4.924335 5.954587 2.918368 13 6 0 4.394761 7.545826 4.820637 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417213 3.178973 17 6 0 0.432385 8.130321 2.249847 18 6 0 0.407820 9.530771 2.237804 19 6 0 1.238027 10.189702 3.119849 20 6 0 2.024326 9.510122 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111988 7.598936 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077521 6.425053 12.172549 27 6 0 0.734481 6.900027 13.431542 28 6 0 0.573809 8.280423 13.638678 29 6 0 0.762370 9.173463 12.570028 30 6 0 1.104931 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871245 0.493520 33 1 0 4.804876 5.041998 3.483005 34 1 0 1.166309 6.335703 3.134651 35 1 0 -0.299573 10.040761 1.586731 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592165 4.604220 9.982738 38 1 0 1.201772 5.356298 12.037489 39 1 0 0.591653 6.210776 14.256175 40 1 0 0.638921 10.238809 12.729929 41 1 0 1.251273 9.371930 10.487428 42 1 0 4.648192 8.594797 4.955047 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754253 5.697451 4.235027 4.857267 7 N 6.547937 5.473943 3.695081 4.042807 4.722348 8 N 5.319722 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684848 5.049763 3.067694 3.808563 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928542 8.468975 7.352169 7.245705 27 C 6.088152 12.107258 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372961 8.116897 8.445528 8.379004 30 C 5.031726 10.113140 6.916575 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002723 6.055423 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964394 8.859381 7.198943 7.078543 39 H 6.773701 12.964039 10.508470 9.478857 9.348940 40 H 7.177346 11.726769 8.241361 9.072966 9.020306 41 H 4.984250 9.441407 5.972331 6.624800 6.607619 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544871 3.908194 3.598612 5.629369 12.991934 17 C 5.266904 4.541336 4.596010 6.678350 13.789563 18 C 5.977002 4.774631 5.097617 6.925938 13.765794 19 C 5.936587 4.298352 4.645998 6.192455 12.976787 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025897 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332026 10.549316 9.482373 3.731146 4.842262 27 C 12.651912 11.771658 10.750412 4.874951 3.516312 28 C 13.065181 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946124 10.139618 4.228816 3.520029 30 C 10.846044 9.624317 8.787635 2.840784 4.844834 31 C 14.470649 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044962 34 H 4.345247 4.249981 3.708039 5.831786 13.223413 35 H 6.819033 5.675829 6.109612 7.846290 14.431933 36 H 6.330981 4.816758 4.216971 2.561369 9.748713 37 H 9.221614 8.922149 7.689553 3.348689 7.728853 38 H 11.177189 10.608866 9.457317 4.089599 5.640515 39 H 13.447108 12.675277 11.606795 5.838270 3.496379 40 H 12.713972 11.289616 10.589181 4.865102 3.502314 41 H 10.255448 8.880297 8.148331 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932897 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550542 10.032905 8.143146 7.334172 8.308100 27 C 12.817068 11.356740 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122816 10.992618 8.711862 7.961545 8.634238 30 C 10.779089 9.621233 7.369355 6.586028 7.302410 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926675 6.569238 5.719339 6.871108 38 H 11.522346 9.867816 8.189760 7.385173 8.449937 39 H 13.682601 12.140166 10.260379 9.483566 10.437551 40 H 12.512347 11.531957 9.160534 8.449952 8.999857 41 H 10.077615 9.080765 6.732659 5.969641 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088814 10.430396 9.805597 8.779356 27 C 10.275357 11.253230 11.503360 10.835430 9.863217 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563077 10.378014 10.344478 9.516558 8.661263 30 C 8.235260 9.107337 9.142950 8.332719 7.410636 31 C 11.874681 12.704808 12.722643 11.944646 11.101133 32 H 5.080573 5.342143 5.606370 5.494552 5.187972 33 H 4.342703 5.493369 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577651 9.255138 8.855635 7.743024 38 H 9.095112 10.202211 10.681312 10.143343 9.077809 39 H 11.158335 12.159849 12.469860 11.843454 10.861273 40 H 9.973822 10.692076 10.518527 9.628862 8.861473 41 H 7.565662 8.370778 8.294151 7.412837 6.527034 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300455 6.650929 7.248803 8.696741 34 H 3.901322 4.644149 6.322353 6.649230 8.022105 35 H 6.056276 7.133889 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027207 11.697747 33 H 9.555846 10.908427 11.468523 10.769626 9.398359 34 H 9.038776 10.321381 10.698952 9.861156 8.512346 35 H 11.270726 12.297683 12.211102 11.068547 9.921859 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488959 9.597128 8.568687 7.281096 43 H 7.718111 8.967584 9.323446 8.503239 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088310 5.278542 3.877395 0.000000 35 H 13.419805 6.261017 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263587 7.076418 10.179763 38 H 4.588183 12.562391 9.287645 8.956619 11.550609 39 H 2.678195 14.696085 11.626629 11.137062 13.265665 40 H 2.681361 13.367240 11.395948 10.372161 11.184401 41 H 4.606064 10.951509 8.968743 7.955453 9.059518 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516259 10.423533 8.900888 43 H 3.316839 6.057362 7.686103 9.792421 9.029853 41 42 43 41 H 0.000000 42 H 6.538366 0.000000 43 H 6.659979 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698877332 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000042 -0.000024 0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 3 cycles NFock= 3 Conv=0.88D-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 0.000000137 -0.000000107 -0.000000052 2 9 -0.000000550 0.000000236 0.000000242 3 9 -0.000000341 0.000000079 0.000000022 4 8 -0.000000159 0.000000060 -0.000000168 5 1 -0.000000090 0.000000119 -0.000000052 6 7 -0.000000525 0.000000432 -0.000000245 7 7 -0.000000413 0.000000482 -0.000000345 8 7 -0.000000373 0.000000199 -0.000000201 9 7 0.000000127 -0.000000112 0.000000266 10 7 0.000000856 -0.000000567 0.000000347 11 6 -0.000000540 0.000000337 -0.000000355 12 6 -0.000000277 0.000000179 -0.000000543 13 6 -0.000000239 0.000000201 -0.000000196 14 6 -0.000000111 0.000000038 -0.000000193 15 6 -0.000000264 0.000000375 0.000000109 16 6 -0.000000415 0.000000107 0.000000054 17 6 -0.000000554 0.000000092 0.000000107 18 6 -0.000000497 0.000000373 0.000000309 19 6 -0.000000319 -0.000000010 0.000000393 20 6 -0.000000395 0.000000321 0.000000055 21 6 -0.000000033 0.000000071 -0.000000059 22 6 0.000000065 -0.000000125 -0.000000003 23 6 0.000000293 -0.000000007 -0.000000014 24 6 0.000000299 -0.000000321 -0.000000037 25 6 0.000000445 -0.000000319 0.000000061 26 6 0.000000601 -0.000000304 -0.000000110 27 6 0.000000719 -0.000000616 0.000000067 28 6 0.000000664 -0.000000432 0.000000174 29 6 0.000000528 -0.000000239 0.000000064 30 6 0.000000421 -0.000000386 0.000000129 31 6 0.000000701 -0.000000446 0.000000449 32 1 -0.000000658 0.000000476 -0.000000293 33 1 -0.000000265 0.000000317 -0.000000399 34 1 -0.000000340 0.000000162 0.000000039 35 1 -0.000000638 0.000000218 0.000000365 36 1 -0.000000070 0.000000119 0.000000027 37 1 0.000000418 -0.000000096 -0.000000185 38 1 0.000000598 -0.000000255 0.000000003 39 1 0.000000790 -0.000000458 0.000000123 40 1 0.000000469 -0.000000349 0.000000323 41 1 0.000000273 -0.000000224 0.000000203 42 1 -0.000000216 0.000000227 -0.000000195 43 1 -0.000000124 0.000000157 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000057 Search for a local minimum. Step number 164 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 164 DE= 2.64D-11 DEPred=-4.40D-12 R=-6.00D+00 Trust test=-6.00D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.68798209D-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: 0.26500 0.73500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002203 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 -0.00000 0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 0.00000 -0.00000 2.94427 R19 2.05506 0.00000 -0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 -0.00000 0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 0.00000 -0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 -0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 -0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 -0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 -0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 -0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 -0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 -0.00000 0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 -0.00000 0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 0.00000 -0.00000 1.88071 A20 1.91389 0.00000 -0.00000 0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 -0.00000 0.00000 1.94659 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.564784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176974 5.324019 7.730576 2 9 0 -0.344252 7.440153 1.384534 3 9 0 2.915350 10.184018 4.809390 4 8 0 2.686185 5.923225 5.016100 5 1 0 1.735409 5.738937 4.989467 6 7 0 5.236107 6.059184 1.637512 7 7 0 4.965884 8.136663 2.516512 8 7 0 4.761266 7.181197 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990753 11 6 0 5.245781 7.410735 1.445527 12 6 0 4.924331 5.954576 2.918372 13 6 0 4.394759 7.545819 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988128 8.114302 4.089122 16 6 0 1.182032 7.417223 3.178971 17 6 0 0.432388 8.130335 2.249845 18 6 0 0.407830 9.530785 2.237802 19 6 0 1.238040 10.189711 3.119849 20 6 0 2.024335 9.510128 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077560 6.425055 12.172558 27 6 0 0.734520 6.900028 13.431550 28 6 0 0.573810 8.280421 13.638679 29 6 0 0.762332 9.173459 12.570020 30 6 0 1.104893 8.688512 11.315139 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470910 7.871230 0.493522 33 1 0 4.804869 5.041988 3.483010 34 1 0 1.166302 6.335713 3.134648 35 1 0 -0.299560 10.040780 1.586730 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592155 4.604221 9.982736 38 1 0 1.201844 5.356304 12.037504 39 1 0 0.591723 6.210780 14.256191 40 1 0 0.638853 10.238802 12.729914 41 1 0 1.251206 9.371926 10.487413 42 1 0 4.648194 8.594789 4.955047 43 1 0 4.966107 6.936349 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722347 8 N 5.319718 5.520249 3.771518 2.878517 3.681245 9 N 2.616287 7.703122 4.777766 4.227817 4.255529 10 N 9.385756 14.711370 11.616470 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576995 5.684854 5.049765 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853065 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213529 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706612 10.928560 8.468974 7.352169 7.245710 27 C 6.088151 12.107274 9.480626 8.693845 8.580133 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372949 8.116902 8.445528 8.378998 30 C 5.031726 10.113127 6.916580 7.058697 7.007973 31 C 8.225624 13.629195 10.574158 10.612583 10.509747 32 H 8.349446 5.898800 5.523277 5.657130 6.222070 33 H 5.002718 6.055431 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227742 3.386186 3.645649 37 H 2.435641 9.258577 7.723244 5.253965 5.122581 38 H 4.416056 10.964425 8.859378 7.198944 7.078554 39 H 6.773700 12.964064 10.508469 9.478858 9.348948 40 H 7.177346 11.726746 8.241368 9.072966 9.020297 41 H 4.984250 9.441379 5.972338 6.624800 6.607607 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598613 5.629370 12.991935 17 C 5.266910 4.541336 4.596013 6.678352 13.789566 18 C 5.977008 4.774632 5.097620 6.925939 13.765797 19 C 5.936592 4.298353 4.645999 6.192457 12.976791 20 C 5.276628 3.572545 3.634058 5.083586 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404389 26 C 11.332015 10.549307 9.482363 3.731145 4.842262 27 C 12.651903 11.771651 10.750403 4.874951 3.516312 28 C 13.065179 11.958828 11.054003 5.079760 2.596639 29 C 12.216100 10.946132 10.139625 4.228817 3.520029 30 C 10.846049 9.624325 8.787643 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223414 35 H 6.819039 5.675830 6.109614 7.846292 14.431937 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348689 7.728851 38 H 11.177171 10.608850 9.457299 4.089597 5.640516 39 H 13.447094 12.675266 11.606781 5.838269 3.496379 40 H 12.713982 11.289631 10.589193 4.865104 3.502314 41 H 10.255459 8.880314 8.148347 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907399 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550533 10.032893 8.143136 7.334170 8.308106 27 C 12.817061 11.356730 9.378818 8.593872 9.504050 28 C 13.086505 11.800914 9.638317 8.875975 9.655150 29 C 12.122824 10.992622 8.711869 7.961547 8.634235 30 C 10.779096 9.621238 7.369364 6.586029 7.302407 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701002 7.926670 6.569235 5.719339 6.871109 38 H 11.522330 9.867797 8.189741 7.385170 8.449945 39 H 13.682589 12.140151 10.260365 9.483564 10.437559 40 H 12.512360 11.531967 9.160548 8.449955 8.999852 41 H 10.077629 9.080777 6.732677 5.969645 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311478 7.842807 6.713992 24 C 6.612310 7.705746 8.076699 7.444528 6.350605 25 C 7.919044 8.924041 9.173561 8.481150 7.461418 26 C 9.048752 10.088829 10.430410 9.805607 8.779361 27 C 10.275366 11.253243 11.503374 10.835439 9.863222 28 C 10.512875 11.390701 11.470438 10.711320 9.816815 29 C 9.563071 10.378005 10.344470 9.516554 8.661262 30 C 8.235252 9.107326 9.142941 8.332714 7.410635 31 C 11.874682 12.704811 12.722646 11.944649 11.101136 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342710 5.493375 6.405762 6.273213 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095130 10.202235 10.681335 10.143359 9.077817 39 H 11.158350 12.159870 12.469880 11.843469 10.861280 40 H 9.973810 10.692059 10.518511 9.628852 8.861470 41 H 7.565645 8.370755 8.294130 7.412824 6.527028 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250814 8.982448 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223348 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561561 13.811922 14.033680 13.027214 11.697754 33 H 9.555833 10.908415 11.468518 10.769629 9.398362 34 H 9.038787 10.321390 10.698953 9.861148 8.512336 35 H 11.270744 12.297699 12.211106 11.068537 9.921848 36 H 6.274914 7.346565 7.334563 6.233374 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339642 9.488950 9.597129 8.568698 7.281109 43 H 7.718093 8.967569 9.323443 8.503247 7.176483 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278542 3.877402 0.000000 35 H 13.419809 6.261020 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263581 7.076420 10.179767 38 H 4.588183 12.562377 9.287624 8.956638 11.550637 39 H 2.678195 14.696075 11.626612 11.137076 13.265690 40 H 2.681361 13.367253 11.395956 10.372147 11.184381 41 H 4.606064 10.951523 8.968754 7.955435 9.059492 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516239 10.423518 8.900907 43 H 3.316838 6.057358 7.686073 9.792399 9.029870 41 42 43 41 H 0.000000 42 H 6.538390 0.000000 43 H 6.660002 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697589020 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000031 0.000018 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3102 2976. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000157 -0.000000042 -0.000000138 2 9 -0.000000513 0.000000260 0.000000284 3 9 -0.000000189 0.000000224 0.000000159 4 8 -0.000000144 0.000000147 -0.000000142 5 1 -0.000000136 0.000000089 -0.000000063 6 7 -0.000000466 0.000000380 -0.000000461 7 7 -0.000000467 0.000000262 -0.000000193 8 7 -0.000000330 0.000000321 -0.000000313 9 7 0.000000192 -0.000000104 -0.000000002 10 7 0.000000866 -0.000000591 0.000000287 11 6 -0.000000541 0.000000430 -0.000000319 12 6 -0.000000368 0.000000360 -0.000000287 13 6 -0.000000193 0.000000164 -0.000000266 14 6 -0.000000153 0.000000131 -0.000000092 15 6 -0.000000303 0.000000000 0.000000060 16 6 -0.000000407 0.000000219 0.000000032 17 6 -0.000000445 0.000000285 0.000000237 18 6 -0.000000535 0.000000121 0.000000292 19 6 -0.000000559 0.000000218 0.000000125 20 6 -0.000000417 0.000000116 0.000000083 21 6 -0.000000057 0.000000020 -0.000000016 22 6 0.000000079 -0.000000030 -0.000000012 23 6 0.000000317 -0.000000181 -0.000000086 24 6 0.000000307 -0.000000155 -0.000000008 25 6 0.000000426 -0.000000262 0.000000087 26 6 0.000000554 -0.000000335 0.000000070 27 6 0.000000668 -0.000000401 0.000000108 28 6 0.000000657 -0.000000447 0.000000187 29 6 0.000000518 -0.000000363 0.000000243 30 6 0.000000408 -0.000000262 0.000000166 31 6 0.000000759 -0.000000500 0.000000290 32 1 -0.000000649 0.000000464 -0.000000325 33 1 -0.000000263 0.000000256 -0.000000406 34 1 -0.000000333 0.000000200 0.000000038 35 1 -0.000000581 0.000000210 0.000000414 36 1 -0.000000074 0.000000035 0.000000040 37 1 0.000000398 -0.000000207 -0.000000099 38 1 0.000000574 -0.000000327 -0.000000035 39 1 0.000000768 -0.000000460 0.000000074 40 1 0.000000510 -0.000000374 0.000000304 41 1 0.000000313 -0.000000229 0.000000191 42 1 -0.000000226 0.000000185 -0.000000188 43 1 -0.000000123 0.000000171 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000024 Search for a local minimum. Step number 165 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 165 DE= -1.14D-11 DEPred=-1.56D-11 R= 7.27D-01 Trust test= 7.27D-01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.22044355D-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: 0.71395 0.28605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000646 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 3.38794 0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 0.00000 0.00000 2.05506 R20 2.06523 -0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61985 -0.00000 -0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 -0.00000 0.00000 -0.00000 2.62416 R39 2.04921 0.00000 -0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 -0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 -0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 -0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 -0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90174 A3 1.78872 -0.00000 -0.00000 0.00000 -0.00000 1.78872 A4 1.78426 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0.00000 0.00000 0.00000 0.06634 D59 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 -0.00000 -0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D63 -3.11849 0.00000 -0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 -0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 -0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 -0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 0.00000 -0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 -0.00000 0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 -0.00000 0.00000 0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 -0.00000 0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 -0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 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-0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.929909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176977 5.324019 7.730577 2 9 0 -0.344253 7.440148 1.384536 3 9 0 2.915347 10.184019 4.809389 4 8 0 2.686189 5.923225 5.016101 5 1 0 1.735413 5.738935 4.989467 6 7 0 5.236108 6.059187 1.637511 7 7 0 4.965882 8.136666 2.516511 8 7 0 4.761267 7.181200 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245779 7.410737 1.445526 12 6 0 4.924333 5.954579 2.918371 13 6 0 4.394760 7.545822 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988128 8.114300 4.089123 16 6 0 1.182032 7.417220 3.178972 17 6 0 0.432386 8.130331 2.249846 18 6 0 0.407826 9.530781 2.237804 19 6 0 1.238036 10.189709 3.119849 20 6 0 2.024332 9.510127 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745905 5.482402 9.372284 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077548 6.425054 12.172555 27 6 0 0.734508 6.900028 13.431548 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762343 9.173460 12.570022 30 6 0 1.104903 8.688513 11.315142 31 6 0 0.219765 8.774274 14.936544 32 1 0 5.470907 7.871233 0.493521 33 1 0 4.804872 5.041991 3.483009 34 1 0 1.166304 6.335710 3.134649 35 1 0 -0.299565 10.040774 1.586732 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592157 4.604221 9.982736 38 1 0 1.201823 5.356302 12.037500 39 1 0 0.591702 6.210779 14.256186 40 1 0 0.638873 10.238804 12.729918 41 1 0 1.251225 9.371927 10.487417 42 1 0 4.648194 8.594792 4.955046 43 1 0 4.966110 6.936351 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227817 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576997 5.684854 5.049766 3.067693 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649359 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615941 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833999 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717024 4.213529 2.887283 2.982584 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928553 8.468974 7.352169 7.245708 27 C 6.088152 12.107268 9.480626 8.693846 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372951 8.116901 8.445528 8.378999 30 C 5.031726 10.113130 6.916578 7.058697 7.007974 31 C 8.225624 13.629193 10.574157 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657130 6.222070 33 H 5.002720 6.055431 5.636492 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227742 3.386186 3.645649 37 H 2.435641 9.258575 7.723244 5.253965 5.122581 38 H 4.416056 10.964415 8.859379 7.198944 7.078551 39 H 6.773700 12.964055 10.508470 9.478858 9.348946 40 H 7.177346 11.726751 8.241366 9.072966 9.020299 41 H 4.984250 9.441386 5.972336 6.624800 6.607611 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615691 14.421156 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266910 4.541336 4.596013 6.678351 13.789564 18 C 5.977008 4.774632 5.097620 6.925938 13.765795 19 C 5.936592 4.298354 4.646000 6.192456 12.976789 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332018 10.549310 9.482366 3.731145 4.842262 27 C 12.651906 11.771654 10.750406 4.874951 3.516312 28 C 13.065180 11.958829 11.054003 5.079760 2.596639 29 C 12.216099 10.946131 10.139623 4.228817 3.520029 30 C 10.846047 9.624323 8.787641 2.840785 4.844834 31 C 14.470649 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602575 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819040 5.675831 6.109615 7.846290 14.431934 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177177 10.608855 9.457304 4.089597 5.640516 39 H 13.447098 12.675270 11.606785 5.838269 3.496379 40 H 12.713980 11.289627 10.589190 4.865103 3.502314 41 H 10.255456 8.880310 8.148343 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015130 43 H 3.994597 3.239327 2.082120 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821301 5.816437 25 C 10.440077 9.061154 7.016736 6.190188 7.090644 26 C 11.550536 10.032897 8.143139 7.334171 8.308103 27 C 12.817063 11.356733 9.378821 8.593873 9.504048 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122822 10.992621 8.711868 7.961546 8.634235 30 C 10.779095 9.621237 7.369362 6.586029 7.302407 31 C 14.461245 13.210606 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701003 7.926671 6.569237 5.719339 6.871108 38 H 11.522335 9.867802 8.189747 7.385171 8.449942 39 H 13.682593 12.140156 10.260370 9.483565 10.437556 40 H 12.512356 11.531965 9.160545 8.449954 8.999853 41 H 10.077625 9.080774 6.732672 5.969644 6.562227 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612309 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461417 26 C 9.048748 10.088823 10.430405 9.805603 8.779359 27 C 10.275363 11.253238 11.503368 10.835436 9.863220 28 C 10.512874 11.390699 11.470435 10.711318 9.816814 29 C 9.563072 10.378006 10.344471 9.516554 8.661261 30 C 8.235253 9.107328 9.142942 8.332714 7.410635 31 C 11.874681 12.704809 12.722644 11.944647 11.101134 32 H 5.080574 5.342144 5.606373 5.494555 5.187974 33 H 4.342710 5.493375 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095125 10.202227 10.681327 10.143353 9.077814 39 H 11.158345 12.159863 12.469873 11.843463 10.861278 40 H 9.973812 10.692063 10.518514 9.628854 8.861470 41 H 7.565649 8.370761 8.294135 7.412827 6.527030 42 H 4.068832 5.030593 5.122519 4.188185 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775722 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420408 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250811 8.982445 10.017714 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561564 13.811925 14.033680 13.027212 11.697753 33 H 9.555837 10.908418 11.468520 10.769628 9.398361 34 H 9.038783 10.321386 10.698952 9.861149 8.512338 35 H 11.270737 12.297693 12.211103 11.068538 9.921849 36 H 6.274914 7.346565 7.334562 6.233374 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339646 9.488953 9.597130 8.568696 7.281106 43 H 7.718099 8.967574 9.323444 8.503245 7.176481 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278542 3.877402 0.000000 35 H 13.419806 6.261021 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759335 7.263583 7.076419 10.179765 38 H 4.588183 12.562381 9.287630 8.956632 11.550627 39 H 2.678195 14.696078 11.626616 11.137071 13.265681 40 H 2.681361 13.367250 11.395953 10.372151 11.184385 41 H 4.606064 10.951519 8.968751 7.955440 9.059498 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516245 10.423524 8.900903 43 H 3.316838 6.057360 7.686082 9.792406 9.029866 41 42 43 41 H 0.000000 42 H 6.538384 0.000000 43 H 6.659995 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697622949 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000009 -0.000005 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.12D-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 0.000000151 -0.000000024 -0.000000129 2 9 -0.000000576 0.000000205 0.000000206 3 9 -0.000000334 0.000000104 0.000000039 4 8 -0.000000159 0.000000123 -0.000000146 5 1 -0.000000114 0.000000098 -0.000000063 6 7 -0.000000484 0.000000382 -0.000000372 7 7 -0.000000454 0.000000357 -0.000000257 8 7 -0.000000326 0.000000255 -0.000000294 9 7 0.000000191 -0.000000144 -0.000000001 10 7 0.000000858 -0.000000579 0.000000318 11 6 -0.000000543 0.000000407 -0.000000313 12 6 -0.000000350 0.000000296 -0.000000373 13 6 -0.000000207 0.000000200 -0.000000197 14 6 -0.000000198 0.000000120 -0.000000040 15 6 -0.000000285 0.000000214 0.000000052 16 6 -0.000000337 0.000000168 0.000000127 17 6 -0.000000505 0.000000144 0.000000197 18 6 -0.000000555 0.000000203 0.000000242 19 6 -0.000000386 0.000000301 0.000000325 20 6 -0.000000307 0.000000114 0.000000148 21 6 -0.000000067 0.000000037 0.000000019 22 6 0.000000100 -0.000000004 -0.000000071 23 6 0.000000317 -0.000000158 -0.000000092 24 6 0.000000314 -0.000000145 0.000000007 25 6 0.000000424 -0.000000253 0.000000081 26 6 0.000000562 -0.000000325 0.000000054 27 6 0.000000670 -0.000000375 0.000000117 28 6 0.000000651 -0.000000421 0.000000197 29 6 0.000000512 -0.000000387 0.000000253 30 6 0.000000399 -0.000000276 0.000000185 31 6 0.000000783 -0.000000538 0.000000198 32 1 -0.000000650 0.000000466 -0.000000317 33 1 -0.000000262 0.000000289 -0.000000416 34 1 -0.000000340 0.000000176 0.000000026 35 1 -0.000000636 0.000000243 0.000000358 36 1 -0.000000069 -0.000000014 0.000000032 37 1 0.000000398 -0.000000198 -0.000000105 38 1 0.000000585 -0.000000323 -0.000000030 39 1 0.000000782 -0.000000459 0.000000071 40 1 0.000000500 -0.000000392 0.000000297 41 1 0.000000300 -0.000000236 0.000000197 42 1 -0.000000231 0.000000174 -0.000000198 43 1 -0.000000121 0.000000172 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000019 Search for a local minimum. Step number 166 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 166 DE= 3.18D-12 DEPred=-1.93D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.05333694D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000887 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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0.00001 0.00001 0.06745 D82 -3.07437 0.00000 0.00000 0.00001 0.00001 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.842443D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324020 7.730576 2 9 0 -0.344252 7.440155 1.384534 3 9 0 2.915351 10.184018 4.809390 4 8 0 2.686184 5.923225 5.016100 5 1 0 1.735408 5.738937 4.989466 6 7 0 5.236107 6.059182 1.637513 7 7 0 4.965884 8.136662 2.516512 8 7 0 4.761266 7.181196 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067843 9.174042 15.990753 11 6 0 5.245781 7.410733 1.445527 12 6 0 4.924330 5.954575 2.918373 13 6 0 4.394759 7.545819 4.820638 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988128 8.114302 4.089122 16 6 0 1.182031 7.417224 3.178970 17 6 0 0.432388 8.130337 2.249844 18 6 0 0.407831 9.530787 2.237802 19 6 0 1.238041 10.189713 3.119848 20 6 0 2.024336 9.510128 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183980 7.111990 7.598934 23 6 0 1.745902 5.482403 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077564 6.425055 12.172558 27 6 0 0.734524 6.900028 13.431551 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762328 9.173458 12.570019 30 6 0 1.104889 8.688512 11.315139 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470911 7.871227 0.493522 33 1 0 4.804868 5.041987 3.483011 34 1 0 1.166301 6.335714 3.134648 35 1 0 -0.299559 10.040781 1.586730 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592153 4.604222 9.982735 38 1 0 1.201852 5.356304 12.037506 39 1 0 0.591730 6.210780 14.256192 40 1 0 0.638846 10.238801 12.729913 41 1 0 1.251199 9.371925 10.487412 42 1 0 4.648195 8.594789 4.955047 43 1 0 4.966107 6.936348 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697455 4.235026 4.857267 7 N 6.547934 5.473942 3.695084 4.042805 4.722347 8 N 5.319718 5.520249 3.771519 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616470 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576995 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883936 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928562 8.468973 7.352169 7.245711 27 C 6.088151 12.107276 9.480626 8.693845 8.580134 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372948 8.116902 8.445528 8.378998 30 C 5.031726 10.113126 6.916580 7.058696 7.007972 31 C 8.225624 13.629196 10.574158 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253964 5.122581 38 H 4.416056 10.964428 8.859377 7.198943 7.078556 39 H 6.773700 12.964067 10.508469 9.478857 9.348949 40 H 7.177346 11.726744 8.241369 9.072966 9.020296 41 H 4.984250 9.441376 5.972339 6.624800 6.607606 42 H 4.950598 6.245500 2.355762 3.315187 4.079386 43 H 3.904144 6.752721 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598613 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789566 18 C 5.977009 4.774632 5.097620 6.925939 13.765798 19 C 5.936593 4.298354 4.646000 6.192457 12.976791 20 C 5.276629 3.572546 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869693 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404389 26 C 11.332013 10.549306 9.482362 3.731145 4.842262 27 C 12.651902 11.771650 10.750402 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216101 10.946133 10.139625 4.228818 3.520029 30 C 10.846049 9.624326 8.787643 2.840786 4.844834 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708040 5.831786 13.223414 35 H 6.819040 5.675831 6.109615 7.846292 14.431937 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689549 3.348689 7.728851 38 H 11.177169 10.608848 9.457296 4.089597 5.640516 39 H 13.447092 12.675265 11.606779 5.838269 3.496379 40 H 12.713983 11.289633 10.589195 4.865104 3.502314 41 H 10.255461 8.880316 8.148348 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860368 2.410280 20 C 4.620656 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440076 9.061152 7.016734 6.190188 7.090645 26 C 11.550532 10.032892 8.143134 7.334170 8.308106 27 C 12.817060 11.356729 9.378817 8.593872 9.504050 28 C 13.086505 11.800913 9.638316 8.875975 9.655150 29 C 12.122824 10.992623 8.711870 7.961547 8.634235 30 C 10.779097 9.621238 7.369365 6.586030 7.302407 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522328 9.867794 8.189739 7.385169 8.449946 39 H 13.682588 12.140149 10.260363 9.483563 10.437559 40 H 12.512361 11.531968 9.160550 8.449956 8.999851 41 H 10.077630 9.080778 6.732679 5.969645 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842807 6.713991 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048753 10.088830 10.430412 9.805608 8.779361 27 C 10.275367 11.253245 11.503375 10.835440 9.863223 28 C 10.512875 11.390701 11.470438 10.711321 9.816815 29 C 9.563070 10.378004 10.344470 9.516554 8.661262 30 C 8.235251 9.107326 9.142940 8.332713 7.410635 31 C 11.874682 12.704811 12.722647 11.944650 11.101136 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095132 10.202237 10.681337 10.143360 9.077817 39 H 11.158352 12.159872 12.469883 11.843470 10.861281 40 H 9.973808 10.692057 10.518509 9.628852 8.861470 41 H 7.565643 8.370753 8.294128 7.412822 6.527028 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250814 8.982448 10.017717 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873184 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071017 4.664931 3.412207 40 H 6.967256 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133695 5.936093 7.128257 43 H 2.765434 3.474371 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811922 14.033680 13.027215 11.697755 33 H 9.555831 10.908413 11.468517 10.769629 9.398362 34 H 9.038788 10.321391 10.698953 9.861147 8.512336 35 H 11.270746 12.297701 12.211106 11.068536 9.921847 36 H 6.274913 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283690 5.316067 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339641 9.488949 9.597129 8.568700 7.281110 43 H 7.718091 8.967567 9.323442 8.503248 7.176484 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088311 5.278542 3.877403 0.000000 35 H 13.419810 6.261021 7.391819 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526667 5.863208 37 H 6.619138 10.759333 7.263580 7.076420 10.179768 38 H 4.588183 12.562375 9.287621 8.956639 11.550640 39 H 2.678195 14.696073 11.626609 11.137078 13.265692 40 H 2.681361 13.367255 11.395956 10.372146 11.184379 41 H 4.606064 10.951524 8.968755 7.955434 9.059490 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119616 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516236 10.423517 8.900910 43 H 3.316838 6.057357 7.686069 9.792396 9.029872 41 42 43 41 H 0.000000 42 H 6.538393 0.000000 43 H 6.660004 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697682261 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000012 0.000007 -0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.12D-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 0.000000154 -0.000000049 -0.000000136 2 9 -0.000000538 0.000000246 0.000000259 3 9 -0.000000282 0.000000159 0.000000075 4 8 -0.000000110 0.000000133 -0.000000140 5 1 -0.000000166 0.000000086 -0.000000062 6 7 -0.000000473 0.000000395 -0.000000419 7 7 -0.000000466 0.000000310 -0.000000240 8 7 -0.000000327 0.000000288 -0.000000278 9 7 0.000000182 -0.000000099 0.000000027 10 7 0.000000860 -0.000000585 0.000000304 11 6 -0.000000539 0.000000405 -0.000000317 12 6 -0.000000357 0.000000339 -0.000000355 13 6 -0.000000208 0.000000181 -0.000000238 14 6 -0.000000168 0.000000143 -0.000000089 15 6 -0.000000315 0.000000100 0.000000030 16 6 -0.000000371 0.000000198 0.000000083 17 6 -0.000000460 0.000000258 0.000000219 18 6 -0.000000519 0.000000182 0.000000307 19 6 -0.000000518 0.000000166 0.000000174 20 6 -0.000000345 0.000000157 0.000000135 21 6 -0.000000043 0.000000035 -0.000000048 22 6 0.000000079 -0.000000049 -0.000000008 23 6 0.000000312 -0.000000167 -0.000000085 24 6 0.000000305 -0.000000171 0.000000028 25 6 0.000000429 -0.000000262 0.000000069 26 6 0.000000559 -0.000000335 0.000000057 27 6 0.000000671 -0.000000405 0.000000099 28 6 0.000000649 -0.000000431 0.000000203 29 6 0.000000518 -0.000000367 0.000000239 30 6 0.000000409 -0.000000273 0.000000162 31 6 0.000000767 -0.000000506 0.000000273 32 1 -0.000000650 0.000000462 -0.000000318 33 1 -0.000000265 0.000000262 -0.000000404 34 1 -0.000000339 0.000000183 0.000000024 35 1 -0.000000592 0.000000217 0.000000399 36 1 -0.000000075 0.000000034 0.000000044 37 1 0.000000399 -0.000000202 -0.000000103 38 1 0.000000579 -0.000000328 -0.000000034 39 1 0.000000774 -0.000000467 0.000000079 40 1 0.000000503 -0.000000368 0.000000302 41 1 0.000000308 -0.000000226 0.000000186 42 1 -0.000000226 0.000000190 -0.000000189 43 1 -0.000000112 0.000000160 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000011 Search for a local minimum. Step number 167 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 167 Trust test= 0.00D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.43011397D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001626 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 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-3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 -0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00002 -0.00002 -3.08456 D80 0.05684 -0.00000 0.00000 -0.00002 -0.00002 0.05681 D81 0.06745 -0.00000 0.00000 -0.00003 -0.00003 0.06743 D82 -3.07436 -0.00000 0.00000 -0.00003 -0.00003 -3.07438 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.298936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730577 2 9 0 -0.344253 7.440142 1.384537 3 9 0 2.915343 10.184018 4.809389 4 8 0 2.686191 5.923224 5.016102 5 1 0 1.735416 5.738933 4.989468 6 7 0 5.236109 6.059192 1.637510 7 7 0 4.965881 8.136670 2.516511 8 7 0 4.761267 7.181203 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174046 15.990752 11 6 0 5.245779 7.410743 1.445525 12 6 0 4.924333 5.954583 2.918370 13 6 0 4.394761 7.545824 4.820637 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178972 17 6 0 0.432386 8.130326 2.249846 18 6 0 0.407823 9.530776 2.237804 19 6 0 1.238031 10.189705 3.119849 20 6 0 2.024329 9.510125 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077535 6.425054 12.172552 27 6 0 0.734495 6.900027 13.431545 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762356 9.173462 12.570025 30 6 0 1.104916 8.688514 11.315145 31 6 0 0.219766 8.774275 14.936544 32 1 0 5.470906 7.871239 0.493520 33 1 0 4.804874 5.041994 3.483007 34 1 0 1.166306 6.335707 3.134650 35 1 0 -0.299569 10.040768 1.586732 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592161 4.604221 9.982737 38 1 0 1.201798 5.356300 12.037495 39 1 0 0.591679 6.210778 14.256181 40 1 0 0.638896 10.238806 12.729923 41 1 0 1.251248 9.371929 10.487423 42 1 0 4.648193 8.594794 4.955047 43 1 0 4.966111 6.936354 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857421 5.754255 5.697453 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042806 4.722347 8 N 5.319720 5.520247 3.771518 2.878517 3.681245 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616468 11.772659 11.665333 11 C 7.298892 5.590442 4.943437 4.638234 5.260905 12 C 5.576998 5.684851 5.049764 3.067694 3.808563 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928548 8.468974 7.352169 7.245707 27 C 6.088152 12.107263 9.480626 8.693845 8.580131 28 C 6.798244 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372956 8.116899 8.445528 8.379002 30 C 5.031726 10.113135 6.916577 7.058697 7.007977 31 C 8.225624 13.629194 10.574156 10.612583 10.509748 32 H 8.349447 5.898799 5.523276 5.657132 6.222070 33 H 5.002721 6.055427 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964405 8.859380 7.198943 7.078548 39 H 6.773701 12.964048 10.508470 9.478857 9.348943 40 H 7.177346 11.726760 8.241364 9.072966 9.020303 41 H 4.984250 9.441396 5.972333 6.624800 6.607615 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615691 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558866 3.367585 2.991167 4.689111 12.124309 16 C 4.544873 3.908194 3.598612 5.629369 12.991934 17 C 5.266907 4.541336 4.596011 6.678351 13.789564 18 C 5.977005 4.774631 5.097619 6.925938 13.765795 19 C 5.936590 4.298353 4.645999 6.192455 12.976788 20 C 5.276626 3.572545 3.634057 5.083585 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332021 10.549313 9.482370 3.731145 4.842262 27 C 12.651909 11.771656 10.750408 4.874951 3.516312 28 C 13.065181 11.958828 11.054003 5.079759 2.596639 29 C 12.216097 10.946127 10.139621 4.228817 3.520029 30 C 10.846046 9.624320 8.787638 2.840785 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345248 4.249980 3.708039 5.831786 13.223413 35 H 6.819036 5.675830 6.109613 7.846291 14.431934 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221612 8.922148 7.689552 3.348689 7.728852 38 H 11.177182 10.608860 9.457310 4.089598 5.640516 39 H 13.447103 12.675273 11.606790 5.838269 3.496379 40 H 12.713976 11.289622 10.589186 4.865103 3.502314 41 H 10.255452 8.880304 8.148337 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546575 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932898 5.035710 4.759309 3.858676 2.409051 18 C 5.341167 5.800965 5.148469 4.392152 2.816230 19 C 5.156359 5.618334 4.455079 3.860368 2.410280 20 C 4.620654 4.715801 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076757 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550539 10.032901 8.143143 7.334171 8.308102 27 C 12.817066 11.356736 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122819 10.992620 8.711865 7.961546 8.634236 30 C 10.779092 9.621235 7.369359 6.586028 7.302409 31 C 14.461245 13.210606 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211946 34 H 4.544330 3.783490 3.837949 2.805651 2.179403 35 H 6.139044 6.764564 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926673 6.569237 5.719339 6.871108 38 H 11.522340 9.867809 8.189753 7.385172 8.449940 39 H 13.682597 12.140160 10.260374 9.483565 10.437554 40 H 12.512352 11.531961 9.160540 8.449953 8.999855 41 H 10.077620 9.080769 6.732666 5.969643 6.562230 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711418 8.311475 7.842805 6.713990 24 C 6.612308 7.705744 8.076697 7.444526 6.350603 25 C 7.919042 8.924039 9.173559 8.481148 7.461416 26 C 9.048745 10.088819 10.430401 9.805600 8.779357 27 C 10.275360 11.253235 11.503364 10.835433 9.863218 28 C 10.512874 11.390699 11.470435 10.711318 9.816813 29 C 9.563075 10.378010 10.344475 9.516556 8.661262 30 C 8.235256 9.107332 9.142946 8.332717 7.410635 31 C 11.874681 12.704809 12.722643 11.944647 11.101134 32 H 5.080573 5.342144 5.606371 5.494554 5.187973 33 H 4.342706 5.493372 6.405759 6.273211 5.288765 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889673 4.887315 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855636 7.743025 38 H 9.095119 10.202219 10.681320 10.143349 9.077812 39 H 11.158341 12.159857 12.469867 11.843459 10.861275 40 H 9.973817 10.692069 10.518520 9.628858 8.861472 41 H 7.565655 8.370769 8.294143 7.412832 6.527032 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650927 7.248801 8.696739 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474374 5.223351 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811927 14.033680 13.027210 11.697750 33 H 9.555841 10.908422 11.468521 10.769627 9.398360 34 H 9.038780 10.321384 10.698952 9.861153 8.512342 35 H 11.270732 12.297688 12.211103 11.068543 9.921854 36 H 6.274915 7.346565 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339650 9.488956 9.597129 8.568692 7.281101 43 H 7.718104 8.967578 9.323445 8.503242 7.176477 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088310 5.278542 3.877398 0.000000 35 H 13.419806 6.261019 7.391815 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263584 7.076419 10.179764 38 H 4.588183 12.562386 9.287637 8.956626 11.550619 39 H 2.678195 14.696082 11.626622 11.137067 13.265673 40 H 2.681361 13.367246 11.395950 10.372156 11.184393 41 H 4.606064 10.951514 8.968747 7.955446 9.059508 42 H 10.921239 4.594084 3.848875 4.532202 6.157657 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516252 10.423528 8.900896 43 H 3.316839 6.057360 7.686092 9.792413 9.029860 41 42 43 41 H 0.000000 42 H 6.538375 0.000000 43 H 6.659987 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698339336 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000023 -0.000013 0.000007 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3298 342. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2611 1225. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.45D-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 0.000000156 -0.000000056 -0.000000134 2 9 -0.000000548 0.000000232 0.000000238 3 9 -0.000000299 0.000000122 0.000000067 4 8 -0.000000184 0.000000095 -0.000000155 5 1 -0.000000082 0.000000108 -0.000000058 6 7 -0.000000493 0.000000377 -0.000000350 7 7 -0.000000439 0.000000358 -0.000000268 8 7 -0.000000346 0.000000255 -0.000000277 9 7 0.000000182 -0.000000135 0.000000045 10 7 0.000000859 -0.000000575 0.000000327 11 6 -0.000000546 0.000000424 -0.000000323 12 6 -0.000000327 0.000000275 -0.000000397 13 6 -0.000000210 0.000000190 -0.000000223 14 6 -0.000000159 0.000000112 -0.000000069 15 6 -0.000000290 0.000000226 0.000000058 16 6 -0.000000375 0.000000171 0.000000085 17 6 -0.000000514 0.000000137 0.000000175 18 6 -0.000000535 0.000000233 0.000000267 19 6 -0.000000393 0.000000199 0.000000311 20 6 -0.000000365 0.000000159 0.000000103 21 6 -0.000000061 0.000000029 -0.000000008 22 6 0.000000085 -0.000000012 -0.000000042 23 6 0.000000307 -0.000000137 -0.000000056 24 6 0.000000305 -0.000000174 -0.000000007 25 6 0.000000428 -0.000000270 0.000000081 26 6 0.000000567 -0.000000333 0.000000024 27 6 0.000000679 -0.000000426 0.000000114 28 6 0.000000654 -0.000000419 0.000000199 29 6 0.000000514 -0.000000354 0.000000212 30 6 0.000000405 -0.000000286 0.000000171 31 6 0.000000761 -0.000000520 0.000000252 32 1 -0.000000652 0.000000467 -0.000000312 33 1 -0.000000263 0.000000292 -0.000000410 34 1 -0.000000339 0.000000184 0.000000036 35 1 -0.000000625 0.000000229 0.000000373 36 1 -0.000000068 0.000000029 0.000000028 37 1 0.000000402 -0.000000181 -0.000000118 38 1 0.000000587 -0.000000308 -0.000000025 39 1 0.000000781 -0.000000459 0.000000079 40 1 0.000000497 -0.000000383 0.000000301 41 1 0.000000297 -0.000000235 0.000000195 42 1 -0.000000224 0.000000187 -0.000000196 43 1 -0.000000129 0.000000173 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000013 Search for a local minimum. Step number 168 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 168 DE= -1.50D-11 DEPred=-1.30D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.89233997D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001819 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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0.00000 0.00000 0.00003 0.00003 0.06745 D82 -3.07438 0.00000 0.00000 0.00003 0.00003 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.643951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324020 7.730575 2 9 0 -0.344253 7.440158 1.384534 3 9 0 2.915353 10.184018 4.809390 4 8 0 2.686184 5.923225 5.016099 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236107 6.059180 1.637513 7 7 0 4.965884 8.136660 2.516511 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410731 1.445527 12 6 0 4.924331 5.954574 2.918373 13 6 0 4.394759 7.545818 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417225 3.178971 17 6 0 0.432388 8.130338 2.249845 18 6 0 0.407832 9.530789 2.237803 19 6 0 1.238042 10.189714 3.119849 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183980 7.111990 7.598934 23 6 0 1.745902 5.482403 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077567 6.425055 12.172559 27 6 0 0.734527 6.900028 13.431552 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762324 9.173458 12.570018 30 6 0 1.104885 8.688511 11.315138 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470910 7.871225 0.493522 33 1 0 4.804868 5.041986 3.483012 34 1 0 1.166300 6.335715 3.134648 35 1 0 -0.299558 10.040783 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592153 4.604222 9.982735 38 1 0 1.201858 5.356305 12.037507 39 1 0 0.591736 6.210780 14.256194 40 1 0 0.638839 10.238801 12.729911 41 1 0 1.251193 9.371925 10.487410 42 1 0 4.648195 8.594788 4.955047 43 1 0 4.966107 6.936348 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754261 5.697455 4.235025 4.857267 7 N 6.547933 5.473942 3.695084 4.042804 4.722346 8 N 5.319717 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298889 5.590444 4.943439 4.638232 5.260904 12 C 5.576994 5.684857 5.049766 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928563 8.468974 7.352169 7.245711 27 C 6.088151 12.107276 9.480626 8.693845 8.580134 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372946 8.116903 8.445528 8.378997 30 C 5.031726 10.113124 6.916580 7.058696 7.007971 31 C 8.225624 13.629195 10.574158 10.612583 10.509747 32 H 8.349444 5.898800 5.523279 5.657129 6.222069 33 H 5.002717 6.055434 5.636492 2.759667 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964430 8.859377 7.198943 7.078556 39 H 6.773700 12.964068 10.508469 9.478857 9.348949 40 H 7.177346 11.726741 8.241369 9.072966 9.020295 41 H 4.984250 9.441373 5.972339 6.624800 6.607605 42 H 4.950598 6.245500 2.355761 3.315187 4.079386 43 H 3.904144 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124310 16 C 4.544877 3.908194 3.598614 5.629370 12.991934 17 C 5.266912 4.541336 4.596013 6.678351 13.789565 18 C 5.977011 4.774632 5.097621 6.925939 13.765797 19 C 5.936594 4.298354 4.646001 6.192457 12.976791 20 C 5.276630 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380525 8.392555 2.446184 5.404389 26 C 11.332013 10.549306 9.482361 3.731145 4.842262 27 C 12.651901 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946134 10.139626 4.228818 3.520029 30 C 10.846050 9.624327 8.787644 2.840786 4.844834 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345252 4.249980 3.708041 5.831785 13.223413 35 H 6.819042 5.675831 6.109615 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221607 8.922145 7.689549 3.348689 7.728850 38 H 11.177167 10.608846 9.457295 4.089596 5.640516 39 H 13.447091 12.675264 11.606778 5.838269 3.496379 40 H 12.713984 11.289634 10.589196 4.865104 3.502314 41 H 10.255462 8.880317 8.148350 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618338 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907398 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440076 9.061152 7.016734 6.190188 7.090645 26 C 11.550531 10.032891 8.143134 7.334170 8.308106 27 C 12.817060 11.356728 9.378816 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122825 10.992623 8.711871 7.961547 8.634234 30 C 10.779098 9.621239 7.369366 6.586030 7.302406 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837950 2.805651 2.179403 35 H 6.139047 6.764569 6.222509 5.475206 3.899590 36 H 6.015584 5.294537 2.917468 2.195691 2.687513 37 H 9.701001 7.926668 6.569235 5.719339 6.871109 38 H 11.522327 9.867793 8.189737 7.385169 8.449946 39 H 13.682587 12.140148 10.260362 9.483563 10.437560 40 H 12.512362 11.531969 9.160551 8.449956 8.999850 41 H 10.077632 9.080779 6.732681 5.969645 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311478 7.842807 6.713991 24 C 6.612310 7.705746 8.076699 7.444528 6.350605 25 C 7.919043 8.924041 9.173561 8.481150 7.461418 26 C 9.048754 10.088831 10.430412 9.805609 8.779362 27 C 10.275367 11.253245 11.503375 10.835441 9.863223 28 C 10.512874 11.390701 11.470437 10.711320 9.816815 29 C 9.563069 10.378003 10.344468 9.516553 8.661261 30 C 8.235250 9.107324 9.142938 8.332712 7.410634 31 C 11.874682 12.704810 12.722646 11.944649 11.101136 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342712 5.493378 6.405765 6.273216 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095133 10.202239 10.681338 10.143361 9.077818 39 H 11.158352 12.159873 12.469883 11.843471 10.861281 40 H 9.973806 10.692055 10.518507 9.628850 8.861469 41 H 7.565641 8.370750 8.294125 7.412821 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248797 8.696735 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936093 7.128258 43 H 2.765433 3.474371 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811921 14.033680 13.027216 11.697756 33 H 9.555830 10.908412 11.468517 10.769629 9.398363 34 H 9.038788 10.321391 10.698952 9.861145 8.512334 35 H 11.270746 12.297702 12.211105 11.068534 9.921845 36 H 6.274913 7.346565 7.334563 6.233375 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339641 9.488949 9.597130 8.568701 7.281112 43 H 7.718090 8.967566 9.323442 8.503249 7.176485 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088310 5.278542 3.877405 0.000000 35 H 13.419809 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759333 7.263579 7.076420 10.179767 38 H 4.588183 12.562373 9.287619 8.956640 11.550641 39 H 2.678195 14.696073 11.626608 11.137078 13.265693 40 H 2.681361 13.367257 11.395957 10.372144 11.184376 41 H 4.606064 10.951526 8.968756 7.955431 9.059486 42 H 10.921241 4.594084 3.848874 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516235 10.423516 8.900912 43 H 3.316838 6.057357 7.686067 9.792394 9.029874 41 42 43 41 H 0.000000 42 H 6.538395 0.000000 43 H 6.660006 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697446563 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000025 0.000015 -0.000008 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2316 72. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000148 -0.000000038 -0.000000122 2 9 -0.000000550 0.000000234 0.000000246 3 9 -0.000000274 0.000000171 0.000000084 4 8 -0.000000084 0.000000155 -0.000000137 5 1 -0.000000196 0.000000079 -0.000000065 6 7 -0.000000462 0.000000413 -0.000000452 7 7 -0.000000476 0.000000301 -0.000000228 8 7 -0.000000317 0.000000304 -0.000000283 9 7 0.000000180 -0.000000094 0.000000026 10 7 0.000000862 -0.000000590 0.000000291 11 6 -0.000000536 0.000000379 -0.000000313 12 6 -0.000000373 0.000000355 -0.000000338 13 6 -0.000000205 0.000000184 -0.000000234 14 6 -0.000000185 0.000000144 -0.000000109 15 6 -0.000000310 0.000000059 0.000000032 16 6 -0.000000353 0.000000190 0.000000100 17 6 -0.000000449 0.000000298 0.000000238 18 6 -0.000000520 0.000000180 0.000000307 19 6 -0.000000546 0.000000174 0.000000145 20 6 -0.000000335 0.000000147 0.000000144 21 6 -0.000000041 0.000000039 -0.000000042 22 6 0.000000082 -0.000000060 -0.000000007 23 6 0.000000316 -0.000000169 -0.000000099 24 6 0.000000315 -0.000000178 0.000000027 25 6 0.000000425 -0.000000257 0.000000066 26 6 0.000000558 -0.000000327 0.000000059 27 6 0.000000667 -0.000000406 0.000000091 28 6 0.000000650 -0.000000442 0.000000192 29 6 0.000000524 -0.000000367 0.000000241 30 6 0.000000411 -0.000000279 0.000000160 31 6 0.000000766 -0.000000496 0.000000294 32 1 -0.000000650 0.000000459 -0.000000316 33 1 -0.000000265 0.000000252 -0.000000404 34 1 -0.000000338 0.000000180 0.000000022 35 1 -0.000000587 0.000000216 0.000000400 36 1 -0.000000077 0.000000031 0.000000050 37 1 0.000000399 -0.000000199 -0.000000106 38 1 0.000000576 -0.000000330 -0.000000034 39 1 0.000000772 -0.000000468 0.000000083 40 1 0.000000503 -0.000000363 0.000000304 41 1 0.000000310 -0.000000224 0.000000189 42 1 -0.000000230 0.000000187 -0.000000187 43 1 -0.000000105 0.000000155 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000017 Search for a local minimum. Step number 169 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 169 DE= 8.64D-12 DEPred=-1.64D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.35778813D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00004 -0.00004 -3.08457 D80 0.05684 -0.00000 0.00000 -0.00004 -0.00004 0.05680 D81 0.06745 -0.00000 0.00000 -0.00004 -0.00004 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00004 -0.00004 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.188202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176982 5.324019 7.730578 2 9 0 -0.344253 7.440135 1.384538 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738932 4.989469 6 7 0 5.236109 6.059196 1.637508 7 7 0 4.965880 8.136674 2.516511 8 7 0 4.761267 7.181206 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410747 1.445525 12 6 0 4.924335 5.954586 2.918368 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988127 8.114297 4.089123 16 6 0 1.182033 7.417213 3.178973 17 6 0 0.432385 8.130321 2.249847 18 6 0 0.407820 9.530771 2.237804 19 6 0 1.238027 10.189702 3.119849 20 6 0 2.024326 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111988 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077522 6.425053 12.172549 27 6 0 0.734482 6.900027 13.431542 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762369 9.173463 12.570027 30 6 0 1.104929 8.688515 11.315147 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871244 0.493520 33 1 0 4.804876 5.041997 3.483005 34 1 0 1.166309 6.335703 3.134651 35 1 0 -0.299573 10.040762 1.586732 36 1 0 2.528198 8.913195 6.597673 37 1 0 1.592165 4.604220 9.982738 38 1 0 1.201775 5.356299 12.037490 39 1 0 0.591656 6.210776 14.256176 40 1 0 0.638918 10.238809 12.729928 41 1 0 1.251270 9.371930 10.487427 42 1 0 4.648192 8.594796 4.955047 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754253 5.697452 4.235027 4.857267 7 N 6.547937 5.473942 3.695082 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943436 4.638235 5.260906 12 C 5.576999 5.684849 5.049764 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195606 3.862923 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928542 8.468975 7.352169 7.245705 27 C 6.088152 12.107258 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372960 8.116898 8.445528 8.379004 30 C 5.031726 10.113139 6.916575 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523275 5.657133 6.222071 33 H 5.002723 6.055424 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122581 38 H 4.416057 10.964395 8.859381 7.198943 7.078544 39 H 6.773701 12.964039 10.508470 9.478857 9.348941 40 H 7.177346 11.726768 8.241362 9.072966 9.020306 41 H 4.984250 9.441405 5.972331 6.624800 6.607619 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544872 3.908194 3.598612 5.629369 12.991934 17 C 5.266905 4.541336 4.596011 6.678350 13.789563 18 C 5.977003 4.774631 5.097618 6.925937 13.765794 19 C 5.936588 4.298353 4.645998 6.192455 12.976787 20 C 5.276625 3.572544 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025896 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332025 10.549315 9.482373 3.731146 4.842262 27 C 12.651912 11.771658 10.750411 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216096 10.946125 10.139618 4.228816 3.520029 30 C 10.846044 9.624317 8.787636 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044962 34 H 4.345247 4.249981 3.708039 5.831786 13.223413 35 H 6.819034 5.675830 6.109613 7.846290 14.431933 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221613 8.922148 7.689553 3.348689 7.728853 38 H 11.177188 10.608865 9.457316 4.089599 5.640515 39 H 13.447107 12.675277 11.606794 5.838270 3.496379 40 H 12.713973 11.289617 10.589181 4.865102 3.502314 41 H 10.255448 8.880298 8.148332 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392152 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550541 10.032904 8.143146 7.334172 8.308100 27 C 12.817068 11.356740 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122817 10.992618 8.711862 7.961545 8.634237 30 C 10.779090 9.621233 7.369356 6.586028 7.302410 31 C 14.461245 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569238 5.719339 6.871107 38 H 11.522346 9.867815 8.189760 7.385173 8.449937 39 H 13.682601 12.140165 10.260379 9.483566 10.437551 40 H 12.512348 11.531958 9.160535 8.449952 8.999857 41 H 10.077616 9.080765 6.732660 5.969642 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048742 10.088814 10.430396 9.805597 8.779356 27 C 10.275357 11.253230 11.503360 10.835430 9.863217 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563077 10.378013 10.344478 9.516558 8.661262 30 C 8.235259 9.107336 9.142949 8.332718 7.410636 31 C 11.874681 12.704808 12.722642 11.944646 11.101133 32 H 5.080573 5.342143 5.606370 5.494553 5.187972 33 H 4.342704 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577650 9.255138 8.855635 7.743024 38 H 9.095113 10.202211 10.681312 10.143344 9.077809 39 H 11.158336 12.159850 12.469860 11.843455 10.861273 40 H 9.973822 10.692075 10.518526 9.628861 8.861473 41 H 7.565661 8.370776 8.294150 7.412836 6.527034 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716902 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248803 8.696741 34 H 3.901322 4.644149 6.322353 6.649230 8.022105 35 H 6.056276 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027207 11.697748 33 H 9.555845 10.908426 11.468523 10.769626 9.398359 34 H 9.038777 10.321381 10.698952 9.861155 8.512345 35 H 11.270726 12.297683 12.211101 11.068546 9.921858 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488959 9.597129 8.568688 7.281097 43 H 7.718110 8.967583 9.323446 8.503239 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088311 5.278542 3.877396 0.000000 35 H 13.419805 6.261018 7.391813 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263586 7.076418 10.179763 38 H 4.588183 12.562391 9.287644 8.956620 11.550609 39 H 2.678195 14.696085 11.626627 11.137062 13.265665 40 H 2.681361 13.367241 11.395948 10.372161 11.184400 41 H 4.606064 10.951510 8.968744 7.955452 9.059516 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516259 10.423533 8.900889 43 H 3.316839 6.057362 7.686102 9.792420 9.029854 41 42 43 41 H 0.000000 42 H 6.538368 0.000000 43 H 6.659980 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698633671 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000035 -0.000021 0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1970. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3396 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2790 114. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.60D-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 0.000000157 -0.000000059 -0.000000133 2 9 -0.000000545 0.000000234 0.000000241 3 9 -0.000000307 0.000000108 0.000000060 4 8 -0.000000209 0.000000079 -0.000000158 5 1 -0.000000053 0.000000116 -0.000000057 6 7 -0.000000505 0.000000363 -0.000000312 7 7 -0.000000430 0.000000379 -0.000000278 8 7 -0.000000354 0.000000234 -0.000000280 9 7 0.000000181 -0.000000147 0.000000058 10 7 0.000000857 -0.000000571 0.000000337 11 6 -0.000000548 0.000000439 -0.000000328 12 6 -0.000000314 0.000000249 -0.000000412 13 6 -0.000000211 0.000000191 -0.000000217 14 6 -0.000000148 0.000000097 -0.000000054 15 6 -0.000000282 0.000000275 0.000000072 16 6 -0.000000392 0.000000165 0.000000069 17 6 -0.000000530 0.000000089 0.000000154 18 6 -0.000000541 0.000000238 0.000000256 19 6 -0.000000348 0.000000215 0.000000361 20 6 -0.000000372 0.000000169 0.000000090 21 6 -0.000000066 0.000000029 0.000000002 22 6 0.000000086 -0.000000007 -0.000000053 23 6 0.000000307 -0.000000124 -0.000000050 24 6 0.000000299 -0.000000172 -0.000000018 25 6 0.000000431 -0.000000276 0.000000086 26 6 0.000000570 -0.000000333 0.000000013 27 6 0.000000685 -0.000000437 0.000000119 28 6 0.000000656 -0.000000414 0.000000199 29 6 0.000000511 -0.000000346 0.000000201 30 6 0.000000404 -0.000000291 0.000000175 31 6 0.000000759 -0.000000525 0.000000245 32 1 -0.000000652 0.000000471 -0.000000315 33 1 -0.000000262 0.000000307 -0.000000413 34 1 -0.000000339 0.000000184 0.000000039 35 1 -0.000000638 0.000000234 0.000000364 36 1 -0.000000066 0.000000027 0.000000021 37 1 0.000000402 -0.000000176 -0.000000121 38 1 0.000000590 -0.000000301 -0.000000022 39 1 0.000000784 -0.000000455 0.000000079 40 1 0.000000495 -0.000000389 0.000000301 41 1 0.000000293 -0.000000237 0.000000197 42 1 -0.000000222 0.000000188 -0.000000199 43 1 -0.000000136 0.000000179 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000022 Search for a local minimum. Step number 170 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 170 DE= -1.36D-12 DEPred=-3.19D-12 R= 4.28D-01 Trust test= 4.28D-01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.66238099D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003229 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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0.00000 0.00000 0.00005 0.00005 0.06747 D82 -3.07439 0.00000 0.00000 0.00005 0.00005 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.160201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324020 7.730575 2 9 0 -0.344253 7.440164 1.384534 3 9 0 2.915356 10.184019 4.809391 4 8 0 2.686181 5.923226 5.016099 5 1 0 1.735405 5.738940 4.989466 6 7 0 5.236107 6.059176 1.637515 7 7 0 4.965885 8.136657 2.516511 8 7 0 4.761266 7.181192 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410726 1.445528 12 6 0 4.924330 5.954570 2.918374 13 6 0 4.394759 7.545817 4.820638 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417228 3.178970 17 6 0 0.432389 8.130343 2.249844 18 6 0 0.407835 9.530793 2.237803 19 6 0 1.238046 10.189717 3.119849 20 6 0 2.024339 9.510131 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183979 7.111990 7.598933 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077579 6.425056 12.172561 27 6 0 0.734539 6.900028 13.431554 28 6 0 0.573809 8.280419 13.638679 29 6 0 0.762312 9.173457 12.570016 30 6 0 1.104873 8.688511 11.315135 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470912 7.871220 0.493522 33 1 0 4.804867 5.041983 3.483014 34 1 0 1.166298 6.335719 3.134647 35 1 0 -0.299554 10.040789 1.586731 36 1 0 2.528200 8.913196 6.597672 37 1 0 1.592149 4.604222 9.982734 38 1 0 1.201880 5.356306 12.037511 39 1 0 0.591758 6.210781 14.256198 40 1 0 0.638818 10.238799 12.729907 41 1 0 1.251172 9.371923 10.487406 42 1 0 4.648196 8.594786 4.955047 43 1 0 4.966105 6.936345 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754263 5.697456 4.235025 4.857267 7 N 6.547932 5.473942 3.695085 4.042803 4.722345 8 N 5.319716 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616472 11.772659 11.665332 11 C 7.298887 5.590445 4.943441 4.638231 5.260904 12 C 5.576993 5.684859 5.049767 3.067693 3.808563 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928568 8.468973 7.352169 7.245713 27 C 6.088151 12.107281 9.480626 8.693845 8.580136 28 C 6.798244 12.317181 9.330748 9.185171 9.089406 29 C 6.343470 11.372942 8.116904 8.445528 8.378995 30 C 5.031726 10.113119 6.916582 7.058696 7.007969 31 C 8.225624 13.629195 10.574159 10.612583 10.509747 32 H 8.349443 5.898801 5.523280 5.657128 6.222068 33 H 5.002715 6.055438 5.636493 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964439 8.859376 7.198943 7.078560 39 H 6.773700 12.964075 10.508468 9.478858 9.348952 40 H 7.177345 11.726734 8.241371 9.072965 9.020292 41 H 4.984249 9.441364 5.972341 6.624799 6.607601 42 H 4.950598 6.245500 2.355761 3.315187 4.079386 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689112 12.124310 16 C 4.544879 3.908194 3.598615 5.629370 12.991935 17 C 5.266915 4.541336 4.596014 6.678352 13.789566 18 C 5.977013 4.774632 5.097622 6.925939 13.765798 19 C 5.936596 4.298355 4.646001 6.192457 12.976792 20 C 5.276631 3.572547 3.634060 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505342 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404389 26 C 11.332009 10.549303 9.482358 3.731144 4.842262 27 C 12.651898 11.771648 10.750398 4.874951 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216103 10.946137 10.139628 4.228818 3.520029 30 C 10.846051 9.624330 8.787647 2.840786 4.844834 31 C 14.470647 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345253 4.249980 3.708042 5.831785 13.223412 35 H 6.819045 5.675831 6.109616 7.846292 14.431937 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221605 8.922145 7.689548 3.348689 7.728850 38 H 11.177162 10.608841 9.457289 4.089596 5.640516 39 H 13.447087 12.675261 11.606774 5.838268 3.496379 40 H 12.713987 11.289639 10.589200 4.865104 3.502314 41 H 10.255466 8.880323 8.148355 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610157 2.582516 1.401459 17 C 4.932902 5.035718 4.759310 3.858676 2.409051 18 C 5.341171 5.800972 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876995 7.209596 5.656111 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816437 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550528 10.032887 8.143130 7.334169 8.308108 27 C 12.817057 11.356724 9.378813 8.593871 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122828 10.992625 8.711874 7.961548 8.634233 30 C 10.779100 9.621240 7.369369 6.586030 7.302405 31 C 14.461246 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544332 3.783497 3.837950 2.805651 2.179403 35 H 6.139049 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926667 6.569234 5.719339 6.871109 38 H 11.522322 9.867786 8.189731 7.385168 8.449949 39 H 13.682583 12.140143 10.260358 9.483563 10.437562 40 H 12.512367 11.531973 9.160556 8.449957 8.999849 41 H 10.077636 9.080783 6.732686 5.969646 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048757 10.088835 10.430416 9.805612 8.779363 27 C 10.275370 11.253249 11.503379 10.835444 9.863224 28 C 10.512875 11.390701 11.470438 10.711321 9.816816 29 C 9.563066 10.377999 10.344465 9.516551 8.661261 30 C 8.235247 9.107320 9.142935 8.332711 7.410633 31 C 11.874682 12.704811 12.722646 11.944650 11.101136 32 H 5.080575 5.342146 5.606376 5.494558 5.187977 33 H 4.342715 5.493381 6.405767 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095139 10.202246 10.681345 10.143366 9.077820 39 H 11.158357 12.159879 12.469889 11.843475 10.861284 40 H 9.973802 10.692049 10.518501 9.628847 8.861468 41 H 7.565635 8.370743 8.294118 7.412816 6.527025 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478336 5.719133 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650919 7.248795 8.696733 34 H 3.901320 4.644149 6.322355 6.649231 8.022105 35 H 6.056276 7.133890 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474371 5.223346 5.385117 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033681 13.027219 11.697759 33 H 9.555825 10.908408 11.468515 10.769630 9.398363 34 H 9.038791 10.321393 10.698952 9.861143 8.512331 35 H 11.270751 12.297706 12.211106 11.068531 9.921841 36 H 6.274913 7.346565 7.334564 6.233377 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339637 9.488946 9.597131 8.568705 7.281116 43 H 7.718084 8.967561 9.323441 8.503252 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088310 5.278542 3.877408 0.000000 35 H 13.419809 6.261024 7.391824 4.274613 0.000000 36 H 8.653610 6.856086 5.465399 4.526666 5.863207 37 H 6.619137 10.759331 7.263577 7.076420 10.179768 38 H 4.588183 12.562369 9.287612 8.956646 11.550649 39 H 2.678195 14.696069 11.626602 11.137082 13.265700 40 H 2.681361 13.367261 11.395959 10.372139 11.184369 41 H 4.606064 10.951530 8.968759 7.955425 9.059478 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516229 10.423512 8.900918 43 H 3.316838 6.057356 7.686058 9.792388 9.029879 41 42 43 41 H 0.000000 42 H 6.538403 0.000000 43 H 6.660013 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697070231 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000045 0.000026 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.15D-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 0.000000147 -0.000000020 -0.000000128 2 9 -0.000000563 0.000000225 0.000000231 3 9 -0.000000347 0.000000119 0.000000018 4 8 -0.000000056 0.000000160 -0.000000133 5 1 -0.000000225 0.000000078 -0.000000067 6 7 -0.000000459 0.000000403 -0.000000447 7 7 -0.000000485 0.000000321 -0.000000241 8 7 -0.000000300 0.000000284 -0.000000294 9 7 0.000000182 -0.000000091 0.000000007 10 7 0.000000857 -0.000000588 0.000000297 11 6 -0.000000536 0.000000379 -0.000000298 12 6 -0.000000387 0.000000363 -0.000000339 13 6 -0.000000198 0.000000198 -0.000000209 14 6 -0.000000215 0.000000126 -0.000000101 15 6 -0.000000315 0.000000104 0.000000012 16 6 -0.000000334 0.000000176 0.000000122 17 6 -0.000000455 0.000000277 0.000000241 18 6 -0.000000520 0.000000191 0.000000300 19 6 -0.000000519 0.000000175 0.000000180 20 6 -0.000000256 0.000000185 0.000000207 21 6 -0.000000042 0.000000055 -0.000000026 22 6 0.000000089 -0.000000068 -0.000000020 23 6 0.000000319 -0.000000177 -0.000000114 24 6 0.000000319 -0.000000170 0.000000052 25 6 0.000000424 -0.000000243 0.000000054 26 6 0.000000554 -0.000000322 0.000000086 27 6 0.000000660 -0.000000354 0.000000093 28 6 0.000000646 -0.000000435 0.000000193 29 6 0.000000519 -0.000000404 0.000000281 30 6 0.000000402 -0.000000267 0.000000180 31 6 0.000000791 -0.000000520 0.000000226 32 1 -0.000000648 0.000000457 -0.000000320 33 1 -0.000000264 0.000000256 -0.000000410 34 1 -0.000000340 0.000000168 0.000000013 35 1 -0.000000599 0.000000227 0.000000383 36 1 -0.000000079 0.000000016 0.000000054 37 1 0.000000397 -0.000000212 -0.000000097 38 1 0.000000577 -0.000000342 -0.000000038 39 1 0.000000775 -0.000000470 0.000000076 40 1 0.000000505 -0.000000371 0.000000298 41 1 0.000000311 -0.000000224 0.000000186 42 1 -0.000000236 0.000000186 -0.000000186 43 1 -0.000000098 0.000000149 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 Search for a local minimum. Step number 171 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 171 DE= 1.18D-11 DEPred=-5.16D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.88853946D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00004 -0.00004 -3.08456 D80 0.05685 -0.00000 0.00000 -0.00004 -0.00004 0.05681 D81 0.06747 -0.00000 0.00000 -0.00004 -0.00004 0.06743 D82 -3.07434 -0.00000 0.00000 -0.00004 -0.00004 -3.07438 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.101356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176979 5.324019 7.730578 2 9 0 -0.344252 7.440141 1.384535 3 9 0 2.915343 10.184018 4.809389 4 8 0 2.686190 5.923224 5.016102 5 1 0 1.735415 5.738934 4.989468 6 7 0 5.236108 6.059192 1.637510 7 7 0 4.965882 8.136670 2.516512 8 7 0 4.761266 7.181203 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174045 15.990752 11 6 0 5.245779 7.410743 1.445526 12 6 0 4.924332 5.954583 2.918370 13 6 0 4.394760 7.545823 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178972 17 6 0 0.432386 8.130326 2.249845 18 6 0 0.407824 9.530776 2.237802 19 6 0 1.238032 10.189705 3.119848 20 6 0 2.024329 9.510124 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077536 6.425054 12.172553 27 6 0 0.734496 6.900027 13.431545 28 6 0 0.573810 8.280422 13.638679 29 6 0 0.762356 9.173461 12.570025 30 6 0 1.104916 8.688514 11.315145 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871239 0.493521 33 1 0 4.804872 5.041994 3.483007 34 1 0 1.166306 6.335707 3.134649 35 1 0 -0.299568 10.040768 1.586730 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592161 4.604221 9.982737 38 1 0 1.201800 5.356300 12.037495 39 1 0 0.591680 6.210777 14.256181 40 1 0 0.638895 10.238806 12.729923 41 1 0 1.251247 9.371929 10.487423 42 1 0 4.648192 8.594794 4.955047 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857421 5.754254 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255530 10 N 9.385756 14.711370 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638234 5.260906 12 C 5.576998 5.684850 5.049764 3.067694 3.808563 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928550 8.468974 7.352169 7.245707 27 C 6.088152 12.107265 9.480626 8.693845 8.580131 28 C 6.798244 12.317180 9.330746 9.185171 9.089408 29 C 6.343471 11.372957 8.116899 8.445528 8.379002 30 C 5.031726 10.113136 6.916577 7.058697 7.007977 31 C 8.225624 13.629195 10.574156 10.612583 10.509748 32 H 8.349447 5.898799 5.523275 5.657132 6.222071 33 H 5.002721 6.055425 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964407 8.859380 7.198943 7.078548 39 H 6.773701 12.964049 10.508470 9.478857 9.348943 40 H 7.177346 11.726761 8.241364 9.072966 9.020303 41 H 4.984250 9.441397 5.972334 6.624800 6.607615 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615690 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544872 3.908194 3.598612 5.629370 12.991935 17 C 5.266906 4.541336 4.596011 6.678352 13.789565 18 C 5.977004 4.774631 5.097618 6.925939 13.765796 19 C 5.936588 4.298352 4.645998 6.192456 12.976789 20 C 5.276625 3.572544 3.634057 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844115 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392556 2.446184 5.404389 26 C 11.332021 10.549312 9.482369 3.731145 4.842262 27 C 12.651908 11.771655 10.750408 4.874951 3.516312 28 C 13.065180 11.958827 11.054003 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844834 31 C 14.470648 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345247 4.249981 3.708039 5.831786 13.223414 35 H 6.819034 5.675830 6.109613 7.846292 14.431936 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689552 3.348689 7.728852 38 H 11.177182 10.608859 9.457310 4.089598 5.640515 39 H 13.447102 12.675273 11.606789 5.838269 3.496379 40 H 12.713976 11.289622 10.589185 4.865103 3.502314 41 H 10.255452 8.880304 8.148337 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392152 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550538 10.032900 8.143142 7.334171 8.308102 27 C 12.817065 11.356736 9.378823 8.593873 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122819 10.992619 8.711864 7.961546 8.634237 30 C 10.779092 9.621235 7.369359 6.586028 7.302409 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211945 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926672 6.569236 5.719339 6.871108 38 H 11.522340 9.867808 8.189752 7.385172 8.449940 39 H 13.682596 12.140160 10.260373 9.483565 10.437554 40 H 12.512352 11.531961 9.160540 8.449953 8.999855 41 H 10.077620 9.080769 6.732666 5.969643 6.562230 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048746 10.088820 10.430402 9.805602 8.779358 27 C 10.275361 11.253236 11.503366 10.835434 9.863219 28 C 10.512874 11.390700 11.470437 10.711319 9.816814 29 C 9.563075 10.378011 10.344476 9.516558 8.661263 30 C 8.235257 9.107334 9.142947 8.332718 7.410636 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080573 5.342143 5.606370 5.494553 5.187972 33 H 4.342705 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095120 10.202221 10.681321 10.143350 9.077812 39 H 11.158342 12.159858 12.469869 11.843461 10.861276 40 H 9.973818 10.692070 10.518522 9.628859 8.861472 41 H 7.565656 8.370770 8.294144 7.412833 6.527032 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901322 4.644150 6.322354 6.649231 8.022106 35 H 6.056277 7.133890 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811926 14.033679 13.027209 11.697750 33 H 9.555841 10.908422 11.468521 10.769627 9.398360 34 H 9.038781 10.321385 10.698953 9.861153 8.512343 35 H 11.270734 12.297690 12.211105 11.068544 9.921856 36 H 6.274915 7.346565 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568691 7.281101 43 H 7.718104 8.967578 9.323444 8.503242 7.176477 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088311 5.278542 3.877397 0.000000 35 H 13.419808 6.261017 7.391814 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263584 7.076419 10.179766 38 H 4.588183 12.562385 9.287636 8.956627 11.550621 39 H 2.678195 14.696081 11.626622 11.137068 13.265676 40 H 2.681361 13.367245 11.395951 10.372157 11.184395 41 H 4.606064 10.951514 8.968747 7.955447 9.059509 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790222 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516251 10.423527 8.900895 43 H 3.316839 6.057360 7.686091 9.792412 9.029860 41 42 43 41 H 0.000000 42 H 6.538375 0.000000 43 H 6.659987 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698546244 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000035 -0.000020 0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3016 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000163 -0.000000065 -0.000000152 2 9 -0.000000531 0.000000247 0.000000259 3 9 -0.000000236 0.000000167 0.000000119 4 8 -0.000000209 0.000000101 -0.000000152 5 1 -0.000000060 0.000000103 -0.000000058 6 7 -0.000000494 0.000000380 -0.000000367 7 7 -0.000000437 0.000000318 -0.000000251 8 7 -0.000000357 0.000000277 -0.000000269 9 7 0.000000192 -0.000000111 0.000000025 10 7 0.000000857 -0.000000571 0.000000338 11 6 -0.000000544 0.000000436 -0.000000334 12 6 -0.000000319 0.000000290 -0.000000381 13 6 -0.000000217 0.000000174 -0.000000245 14 6 -0.000000133 0.000000148 -0.000000070 15 6 -0.000000307 0.000000174 0.000000053 16 6 -0.000000384 0.000000202 0.000000074 17 6 -0.000000488 0.000000184 0.000000186 18 6 -0.000000524 0.000000222 0.000000289 19 6 -0.000000442 0.000000159 0.000000249 20 6 -0.000000438 0.000000121 0.000000055 21 6 -0.000000059 0.000000017 -0.000000028 22 6 0.000000081 -0.000000005 -0.000000045 23 6 0.000000307 -0.000000167 -0.000000048 24 6 0.000000291 -0.000000163 -0.000000007 25 6 0.000000430 -0.000000272 0.000000094 26 6 0.000000562 -0.000000350 0.000000047 27 6 0.000000677 -0.000000399 0.000000133 28 6 0.000000648 -0.000000413 0.000000233 29 6 0.000000504 -0.000000361 0.000000237 30 6 0.000000405 -0.000000262 0.000000169 31 6 0.000000773 -0.000000542 0.000000195 32 1 -0.000000653 0.000000467 -0.000000312 33 1 -0.000000264 0.000000284 -0.000000403 34 1 -0.000000339 0.000000201 0.000000041 35 1 -0.000000605 0.000000212 0.000000397 36 1 -0.000000067 0.000000028 0.000000026 37 1 0.000000399 -0.000000196 -0.000000105 38 1 0.000000590 -0.000000312 -0.000000030 39 1 0.000000783 -0.000000456 0.000000067 40 1 0.000000499 -0.000000388 0.000000295 41 1 0.000000298 -0.000000235 0.000000187 42 1 -0.000000218 0.000000180 -0.000000196 43 1 -0.000000135 0.000000179 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000014 Search for a local minimum. Step number 172 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 172 DE= -1.82D-11 DEPred=-3.10D-12 R= 5.87D+00 Trust test= 5.87D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.58845217D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002118 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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0.00000 0.00000 0.00003 0.00003 0.06746 D82 -3.07438 0.00000 0.00000 0.00003 0.00003 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.259178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176972 5.324020 7.730575 2 9 0 -0.344253 7.440160 1.384534 3 9 0 2.915354 10.184018 4.809391 4 8 0 2.686183 5.923225 5.016099 5 1 0 1.735407 5.738939 4.989466 6 7 0 5.236107 6.059179 1.637513 7 7 0 4.965884 8.136659 2.516512 8 7 0 4.761266 7.181194 3.467745 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245781 7.410729 1.445527 12 6 0 4.924330 5.954572 2.918373 13 6 0 4.394759 7.545817 4.820637 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417226 3.178970 17 6 0 0.432389 8.130341 2.249845 18 6 0 0.407833 9.530791 2.237803 19 6 0 1.238044 10.189715 3.119849 20 6 0 2.024338 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745901 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077573 6.425056 12.172560 27 6 0 0.734533 6.900028 13.431553 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762318 9.173457 12.570017 30 6 0 1.104879 8.688511 11.315136 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871223 0.493522 33 1 0 4.804867 5.041985 3.483012 34 1 0 1.166300 6.335717 3.134648 35 1 0 -0.299556 10.040786 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592151 4.604222 9.982735 38 1 0 1.201869 5.356305 12.037509 39 1 0 0.591747 6.210781 14.256196 40 1 0 0.638829 10.238800 12.729909 41 1 0 1.251182 9.371924 10.487408 42 1 0 4.648196 8.594787 4.955047 43 1 0 4.966106 6.936346 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754261 5.697455 4.235025 4.857267 7 N 6.547933 5.473942 3.695084 4.042804 4.722346 8 N 5.319717 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943440 4.638232 5.260904 12 C 5.576994 5.684857 5.049767 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928565 8.468973 7.352169 7.245712 27 C 6.088151 12.107279 9.480626 8.693845 8.580135 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372944 8.116903 8.445528 8.378996 30 C 5.031726 10.113122 6.916581 7.058696 7.007970 31 C 8.225624 13.629195 10.574158 10.612582 10.509747 32 H 8.349444 5.898800 5.523279 5.657129 6.222069 33 H 5.002716 6.055435 5.636492 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964435 8.859376 7.198943 7.078558 39 H 6.773700 12.964072 10.508468 9.478858 9.348951 40 H 7.177345 11.726737 8.241370 9.072965 9.020293 41 H 4.984250 9.441368 5.972340 6.624799 6.607603 42 H 4.950598 6.245500 2.355761 3.315187 4.079387 43 H 3.904143 6.752722 3.907097 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124310 16 C 4.544878 3.908194 3.598614 5.629370 12.991934 17 C 5.266913 4.541336 4.596013 6.678352 13.789565 18 C 5.977011 4.774632 5.097621 6.925939 13.765797 19 C 5.936595 4.298354 4.646001 6.192457 12.976791 20 C 5.276630 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332011 10.549304 9.482359 3.731145 4.842262 27 C 12.651900 11.771649 10.750400 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946136 10.139627 4.228818 3.520029 30 C 10.846051 9.624328 8.787645 2.840786 4.844833 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345252 4.249980 3.708041 5.831785 13.223413 35 H 6.819043 5.675831 6.109616 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221607 8.922145 7.689549 3.348689 7.728850 38 H 11.177165 10.608844 9.457292 4.089596 5.640516 39 H 13.447090 12.675262 11.606777 5.838269 3.496379 40 H 12.713986 11.289636 10.589198 4.865104 3.502314 41 H 10.255464 8.880320 8.148352 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076755 7.634823 5.698004 4.821300 5.816437 25 C 10.440075 9.061152 7.016734 6.190188 7.090645 26 C 11.550530 10.032889 8.143132 7.334170 8.308107 27 C 12.817059 11.356727 9.378815 8.593872 9.504051 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122826 10.992624 8.711872 7.961547 8.634234 30 C 10.779099 9.621240 7.369367 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837949 2.805651 2.179403 35 H 6.139047 6.764570 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522325 9.867790 8.189735 7.385169 8.449948 39 H 13.682586 12.140146 10.260360 9.483563 10.437561 40 H 12.512364 11.531971 9.160554 8.449956 8.999849 41 H 10.077634 9.080781 6.732684 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048755 10.088833 10.430414 9.805610 8.779362 27 C 10.275369 11.253247 11.503377 10.835442 9.863223 28 C 10.512874 11.390701 11.470438 10.711320 9.816815 29 C 9.563067 10.378001 10.344467 9.516552 8.661261 30 C 8.235248 9.107322 9.142937 8.332711 7.410634 31 C 11.874682 12.704810 12.722646 11.944649 11.101136 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342713 5.493379 6.405765 6.273216 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577654 9.255142 8.855638 7.743026 38 H 9.095136 10.202243 10.681342 10.143363 9.077819 39 H 11.158354 12.159876 12.469886 11.843473 10.861282 40 H 9.973804 10.692052 10.518504 9.628848 8.861468 41 H 7.565638 8.370747 8.294122 7.412818 6.527026 42 H 4.068832 5.030592 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248797 8.696734 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250814 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474371 5.223347 5.385118 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027217 11.697757 33 H 9.555828 10.908411 11.468517 10.769630 9.398363 34 H 9.038790 10.321392 10.698952 9.861144 8.512333 35 H 11.270749 12.297704 12.211106 11.068532 9.921842 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339639 9.488947 9.597130 8.568703 7.281113 43 H 7.718088 8.967564 9.323442 8.503251 7.176487 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088310 5.278541 3.877405 0.000000 35 H 13.419809 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263579 7.076420 10.179768 38 H 4.588183 12.562371 9.287617 8.956643 11.550645 39 H 2.678195 14.696071 11.626606 11.137080 13.265697 40 H 2.681361 13.367258 11.395958 10.372142 11.184373 41 H 4.606064 10.951528 8.968757 7.955428 9.059482 42 H 10.921241 4.594084 3.848874 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516232 10.423514 8.900915 43 H 3.316838 6.057357 7.686063 9.792391 9.029877 41 42 43 41 H 0.000000 42 H 6.538399 0.000000 43 H 6.660010 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697461007 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000030 0.000017 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2862 2614. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000148 -0.000000030 -0.000000124 2 9 -0.000000559 0.000000223 0.000000232 3 9 -0.000000292 0.000000158 0.000000070 4 8 -0.000000074 0.000000149 -0.000000140 5 1 -0.000000202 0.000000083 -0.000000064 6 7 -0.000000458 0.000000418 -0.000000456 7 7 -0.000000478 0.000000312 -0.000000228 8 7 -0.000000308 0.000000306 -0.000000303 9 7 0.000000177 -0.000000095 0.000000031 10 7 0.000000862 -0.000000589 0.000000291 11 6 -0.000000538 0.000000372 -0.000000306 12 6 -0.000000382 0.000000345 -0.000000326 13 6 -0.000000203 0.000000189 -0.000000229 14 6 -0.000000200 0.000000130 -0.000000112 15 6 -0.000000297 0.000000073 0.000000034 16 6 -0.000000350 0.000000173 0.000000103 17 6 -0.000000458 0.000000287 0.000000241 18 6 -0.000000518 0.000000201 0.000000298 19 6 -0.000000528 0.000000162 0.000000173 20 6 -0.000000316 0.000000175 0.000000152 21 6 -0.000000042 0.000000044 -0.000000036 22 6 0.000000081 -0.000000069 -0.000000004 23 6 0.000000314 -0.000000157 -0.000000093 24 6 0.000000320 -0.000000190 0.000000035 25 6 0.000000424 -0.000000255 0.000000058 26 6 0.000000559 -0.000000327 0.000000053 27 6 0.000000666 -0.000000410 0.000000082 28 6 0.000000650 -0.000000440 0.000000187 29 6 0.000000529 -0.000000369 0.000000236 30 6 0.000000411 -0.000000283 0.000000159 31 6 0.000000763 -0.000000491 0.000000306 32 1 -0.000000650 0.000000458 -0.000000314 33 1 -0.000000265 0.000000253 -0.000000407 34 1 -0.000000340 0.000000174 0.000000021 35 1 -0.000000595 0.000000220 0.000000392 36 1 -0.000000078 0.000000036 0.000000054 37 1 0.000000400 -0.000000193 -0.000000110 38 1 0.000000575 -0.000000329 -0.000000035 39 1 0.000000772 -0.000000472 0.000000086 40 1 0.000000504 -0.000000360 0.000000304 41 1 0.000000311 -0.000000225 0.000000191 42 1 -0.000000233 0.000000191 -0.000000186 43 1 -0.000000103 0.000000152 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000016 Search for a local minimum. Step number 173 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 173 DE= -3.64D-12 DEPred=-2.26D-12 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.01601254D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002956 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00005 -0.00005 -3.08458 D80 0.05685 -0.00000 0.00000 -0.00004 -0.00004 0.05680 D81 0.06746 -0.00000 0.00000 -0.00005 -0.00005 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00005 -0.00005 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.281577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344253 7.440134 1.384537 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738931 4.989469 6 7 0 5.236109 6.059197 1.637508 7 7 0 4.965880 8.136674 2.516511 8 7 0 4.761267 7.181207 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410748 1.445525 12 6 0 4.924335 5.954587 2.918368 13 6 0 4.394761 7.545826 4.820637 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417213 3.178973 17 6 0 0.432385 8.130321 2.249847 18 6 0 0.407820 9.530771 2.237804 19 6 0 1.238027 10.189702 3.119849 20 6 0 2.024326 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111988 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077521 6.425053 12.172549 27 6 0 0.734481 6.900027 13.431542 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762370 9.173463 12.570028 30 6 0 1.104930 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871245 0.493520 33 1 0 4.804876 5.041998 3.483005 34 1 0 1.166309 6.335703 3.134651 35 1 0 -0.299573 10.040761 1.586731 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592165 4.604220 9.982738 38 1 0 1.201772 5.356298 12.037489 39 1 0 0.591653 6.210776 14.256175 40 1 0 0.638921 10.238809 12.729928 41 1 0 1.251273 9.371930 10.487428 42 1 0 4.648192 8.594797 4.955047 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754253 5.697451 4.235027 4.857267 7 N 6.547937 5.473943 3.695081 4.042807 4.722348 8 N 5.319722 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684848 5.049763 3.067694 3.808563 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928542 8.468975 7.352169 7.245705 27 C 6.088152 12.107258 9.480626 8.693845 8.580129 28 C 6.798245 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372961 8.116897 8.445528 8.379004 30 C 5.031726 10.113140 6.916575 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002723 6.055423 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964395 8.859381 7.198943 7.078544 39 H 6.773701 12.964039 10.508470 9.478857 9.348940 40 H 7.177346 11.726769 8.241361 9.072966 9.020306 41 H 4.984250 9.441406 5.972331 6.624800 6.607619 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544871 3.908194 3.598612 5.629369 12.991934 17 C 5.266905 4.541336 4.596011 6.678350 13.789563 18 C 5.977002 4.774631 5.097618 6.925938 13.765794 19 C 5.936587 4.298352 4.645998 6.192455 12.976787 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025897 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332025 10.549316 9.482373 3.731146 4.842262 27 C 12.651912 11.771658 10.750412 4.874951 3.516312 28 C 13.065181 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946124 10.139618 4.228816 3.520029 30 C 10.846044 9.624317 8.787635 2.840784 4.844834 31 C 14.470649 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044962 34 H 4.345247 4.249981 3.708039 5.831786 13.223413 35 H 6.819033 5.675829 6.109612 7.846290 14.431933 36 H 6.330981 4.816758 4.216971 2.561369 9.748713 37 H 9.221613 8.922149 7.689553 3.348689 7.728853 38 H 11.177189 10.608866 9.457317 4.089599 5.640515 39 H 13.447108 12.675277 11.606795 5.838270 3.496379 40 H 12.713972 11.289617 10.589181 4.865102 3.502314 41 H 10.255448 8.880298 8.148332 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932897 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550542 10.032905 8.143146 7.334172 8.308100 27 C 12.817068 11.356740 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122817 10.992618 8.711862 7.961545 8.634238 30 C 10.779089 9.621233 7.369355 6.586028 7.302410 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926675 6.569238 5.719339 6.871108 38 H 11.522346 9.867816 8.189760 7.385173 8.449937 39 H 13.682601 12.140166 10.260379 9.483566 10.437551 40 H 12.512347 11.531958 9.160534 8.449952 8.999857 41 H 10.077615 9.080765 6.732659 5.969641 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048742 10.088814 10.430396 9.805597 8.779356 27 C 10.275357 11.253230 11.503360 10.835430 9.863217 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563077 10.378014 10.344478 9.516558 8.661263 30 C 8.235259 9.107337 9.142950 8.332719 7.410636 31 C 11.874681 12.704808 12.722643 11.944646 11.101133 32 H 5.080573 5.342143 5.606370 5.494552 5.187972 33 H 4.342704 5.493369 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855635 7.743024 38 H 9.095113 10.202211 10.681312 10.143344 9.077809 39 H 11.158336 12.159849 12.469860 11.843455 10.861273 40 H 9.973822 10.692076 10.518527 9.628862 8.861473 41 H 7.565662 8.370778 8.294151 7.412837 6.527034 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300455 6.650929 7.248803 8.696741 34 H 3.901322 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027207 11.697747 33 H 9.555846 10.908427 11.468523 10.769626 9.398359 34 H 9.038776 10.321381 10.698952 9.861156 8.512345 35 H 11.270726 12.297683 12.211102 11.068547 9.921859 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488959 9.597128 8.568687 7.281096 43 H 7.718111 8.967584 9.323446 8.503239 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088311 5.278542 3.877395 0.000000 35 H 13.419805 6.261017 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263587 7.076418 10.179763 38 H 4.588183 12.562391 9.287645 8.956619 11.550609 39 H 2.678195 14.696085 11.626628 11.137062 13.265665 40 H 2.681361 13.367240 11.395948 10.372161 11.184401 41 H 4.606064 10.951509 8.968743 7.955453 9.059517 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516259 10.423533 8.900888 43 H 3.316839 6.057362 7.686103 9.792421 9.029853 41 42 43 41 H 0.000000 42 H 6.538366 0.000000 43 H 6.659979 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698822368 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000041 -0.000024 0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1792 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2738 1748. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.17D-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 0.000000153 -0.000000070 -0.000000112 2 9 -0.000000535 0.000000240 0.000000254 3 9 -0.000000229 0.000000170 0.000000127 4 8 -0.000000212 0.000000093 -0.000000156 5 1 -0.000000055 0.000000108 -0.000000058 6 7 -0.000000500 0.000000391 -0.000000347 7 7 -0.000000430 0.000000344 -0.000000259 8 7 -0.000000366 0.000000269 -0.000000255 9 7 0.000000177 -0.000000136 0.000000072 10 7 0.000000860 -0.000000573 0.000000331 11 6 -0.000000543 0.000000414 -0.000000344 12 6 -0.000000309 0.000000266 -0.000000406 13 6 -0.000000217 0.000000177 -0.000000238 14 6 -0.000000127 0.000000122 -0.000000079 15 6 -0.000000285 0.000000185 0.000000086 16 6 -0.000000396 0.000000186 0.000000060 17 6 -0.000000504 0.000000152 0.000000166 18 6 -0.000000544 0.000000211 0.000000270 19 6 -0.000000412 0.000000226 0.000000282 20 6 -0.000000440 0.000000116 0.000000043 21 6 -0.000000060 0.000000017 -0.000000019 22 6 0.000000081 -0.000000016 -0.000000036 23 6 0.000000307 -0.000000125 -0.000000050 24 6 0.000000298 -0.000000192 -0.000000038 25 6 0.000000432 -0.000000285 0.000000094 26 6 0.000000569 -0.000000336 0.000000006 27 6 0.000000685 -0.000000452 0.000000118 28 6 0.000000655 -0.000000423 0.000000212 29 6 0.000000512 -0.000000331 0.000000195 30 6 0.000000411 -0.000000295 0.000000160 31 6 0.000000752 -0.000000517 0.000000263 32 1 -0.000000654 0.000000471 -0.000000310 33 1 -0.000000264 0.000000292 -0.000000403 34 1 -0.000000338 0.000000194 0.000000043 35 1 -0.000000615 0.000000220 0.000000386 36 1 -0.000000067 0.000000042 0.000000022 37 1 0.000000405 -0.000000163 -0.000000131 38 1 0.000000586 -0.000000293 -0.000000020 39 1 0.000000780 -0.000000453 0.000000078 40 1 0.000000497 -0.000000382 0.000000304 41 1 0.000000295 -0.000000235 0.000000197 42 1 -0.000000218 0.000000189 -0.000000197 43 1 -0.000000137 0.000000179 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000016 Search for a local minimum. Step number 174 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 174 DE= 1.09D-11 DEPred=-4.28D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.88626228D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001972 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39157 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 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-3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08458 0.00000 0.00000 0.00003 0.00003 -3.08455 D80 0.05680 0.00000 0.00000 0.00003 0.00003 0.05683 D81 0.06741 0.00000 0.00000 0.00003 0.00003 0.06744 D82 -3.07440 0.00000 0.00000 0.00003 0.00003 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.018260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176976 5.324019 7.730576 2 9 0 -0.344254 7.440152 1.384536 3 9 0 2.915350 10.184019 4.809390 4 8 0 2.686187 5.923225 5.016100 5 1 0 1.735411 5.738936 4.989467 6 7 0 5.236109 6.059183 1.637512 7 7 0 4.965882 8.136663 2.516510 8 7 0 4.761267 7.181198 3.467744 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067845 9.174043 15.990752 11 6 0 5.245780 7.410734 1.445526 12 6 0 4.924333 5.954577 2.918372 13 6 0 4.394760 7.545821 4.820637 14 6 0 2.881730 7.326968 5.121204 15 6 0 1.988128 8.114301 4.089123 16 6 0 1.182031 7.417222 3.178972 17 6 0 0.432386 8.130334 2.249846 18 6 0 0.407828 9.530785 2.237804 19 6 0 1.238038 10.189711 3.119850 20 6 0 2.024334 9.510128 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745904 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077555 6.425055 12.172556 27 6 0 0.734515 6.900028 13.431549 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762335 9.173459 12.570020 30 6 0 1.104896 8.688512 11.315140 31 6 0 0.219765 8.774273 14.936544 32 1 0 5.470908 7.871229 0.493521 33 1 0 4.804872 5.041989 3.483011 34 1 0 1.166302 6.335713 3.134649 35 1 0 -0.299563 10.040778 1.586733 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592156 4.604221 9.982736 38 1 0 1.201836 5.356303 12.037502 39 1 0 0.591715 6.210779 14.256189 40 1 0 0.638859 10.238803 12.729915 41 1 0 1.251213 9.371926 10.487414 42 1 0 4.648195 8.594791 4.955046 43 1 0 4.966109 6.936350 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754261 5.697455 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722346 8 N 5.319718 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227816 4.255529 10 N 9.385756 14.711367 11.616470 11.772659 11.665332 11 C 7.298890 5.590444 4.943439 4.638232 5.260904 12 C 5.576995 5.684857 5.049766 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928556 8.468974 7.352169 7.245709 27 C 6.088151 12.107270 9.480626 8.693845 8.580133 28 C 6.798244 12.317178 9.330746 9.185171 9.089407 29 C 6.343470 11.372948 8.116901 8.445528 8.378998 30 C 5.031726 10.113126 6.916579 7.058697 7.007973 31 C 8.225624 13.629193 10.574157 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657129 6.222069 33 H 5.002718 6.055434 5.636492 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416056 10.964420 8.859378 7.198944 7.078553 39 H 6.773700 12.964059 10.508469 9.478857 9.348947 40 H 7.177346 11.726746 8.241367 9.072966 9.020297 41 H 4.984250 9.441380 5.972337 6.624800 6.607609 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752722 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991169 4.689111 12.124309 16 C 4.544877 3.908194 3.598614 5.629369 12.991933 17 C 5.266912 4.541336 4.596013 6.678350 13.789563 18 C 5.977011 4.774632 5.097621 6.925937 13.765795 19 C 5.936594 4.298354 4.646001 6.192455 12.976788 20 C 5.276630 3.572546 3.634059 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332016 10.549309 9.482364 3.731145 4.842262 27 C 12.651904 11.771652 10.750404 4.874951 3.516312 28 C 13.065180 11.958829 11.054003 5.079760 2.596639 29 C 12.216100 10.946132 10.139624 4.228817 3.520029 30 C 10.846048 9.624325 8.787642 2.840785 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345252 4.249980 3.708041 5.831785 13.223412 35 H 6.819042 5.675831 6.109616 7.846290 14.431933 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177173 10.608852 9.457301 4.089597 5.640516 39 H 13.447095 12.675268 11.606783 5.838269 3.496379 40 H 12.713981 11.289631 10.589193 4.865103 3.502314 41 H 10.255459 8.880313 8.148346 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015131 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876997 7.209600 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550534 10.032894 8.143137 7.334171 8.308104 27 C 12.817062 11.356731 9.378819 8.593872 9.504048 28 C 13.086505 11.800914 9.638317 8.875975 9.655149 29 C 12.122823 10.992622 8.711869 7.961547 8.634234 30 C 10.779096 9.621237 7.369364 6.586029 7.302406 31 C 14.461245 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837950 2.805651 2.179403 35 H 6.139047 6.764569 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687513 37 H 9.701002 7.926670 6.569236 5.719339 6.871108 38 H 11.522332 9.867798 8.189744 7.385170 8.449944 39 H 13.682591 12.140152 10.260367 9.483564 10.437557 40 H 12.512359 11.531967 9.160548 8.449955 8.999851 41 H 10.077628 9.080776 6.732676 5.969644 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290674 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461417 26 C 9.048750 10.088825 10.430407 9.805605 8.779360 27 C 10.275364 11.253240 11.503370 10.835437 9.863221 28 C 10.512873 11.390699 11.470435 10.711318 9.816814 29 C 9.563070 10.378004 10.344469 9.516553 8.661261 30 C 8.235251 9.107326 9.142940 8.332713 7.410634 31 C 11.874681 12.704808 12.722643 11.944647 11.101134 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342712 5.493378 6.405765 6.273216 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887314 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095127 10.202231 10.681331 10.143356 9.077815 39 H 11.158347 12.159866 12.469876 11.843466 10.861279 40 H 9.973809 10.692058 10.518510 9.628851 8.861469 41 H 7.565645 8.370756 8.294130 7.412823 6.527028 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420408 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250812 8.982445 10.017714 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936094 7.128259 43 H 2.765434 3.474372 5.223349 5.385120 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561562 13.811923 14.033680 13.027214 11.697754 33 H 9.555834 10.908415 11.468518 10.769628 9.398362 34 H 9.038784 10.321387 10.698951 9.861147 8.512336 35 H 11.270739 12.297695 12.211102 11.068535 9.921846 36 H 6.274914 7.346565 7.334563 6.233374 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339645 9.488952 9.597131 8.568699 7.281109 43 H 7.718095 8.967571 9.323443 8.503247 7.176482 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088309 5.278542 3.877405 0.000000 35 H 13.419806 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526666 5.863207 37 H 6.619139 10.759334 7.263581 7.076419 10.179765 38 H 4.588183 12.562378 9.287625 8.956634 11.550632 39 H 2.678195 14.696076 11.626613 11.137073 13.265684 40 H 2.681361 13.367253 11.395954 10.372147 11.184380 41 H 4.606064 10.951522 8.968752 7.955436 9.059492 42 H 10.921241 4.594084 3.848874 4.532202 6.157656 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516242 10.423521 8.900907 43 H 3.316838 6.057359 7.686077 9.792402 9.029869 41 42 43 41 H 0.000000 42 H 6.538389 0.000000 43 H 6.660000 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697575842 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000028 0.000016 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3352 242. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 0.000000147 -0.000000029 -0.000000124 2 9 -0.000000559 0.000000225 0.000000231 3 9 -0.000000335 0.000000121 0.000000033 4 8 -0.000000081 0.000000141 -0.000000142 5 1 -0.000000193 0.000000089 -0.000000064 6 7 -0.000000467 0.000000398 -0.000000418 7 7 -0.000000474 0.000000343 -0.000000242 8 7 -0.000000309 0.000000277 -0.000000304 9 7 0.000000178 -0.000000109 0.000000028 10 7 0.000000861 -0.000000588 0.000000293 11 6 -0.000000540 0.000000384 -0.000000303 12 6 -0.000000375 0.000000330 -0.000000348 13 6 -0.000000198 0.000000197 -0.000000216 14 6 -0.000000202 0.000000107 -0.000000091 15 6 -0.000000295 0.000000138 0.000000034 16 6 -0.000000356 0.000000166 0.000000100 17 6 -0.000000477 0.000000235 0.000000224 18 6 -0.000000526 0.000000198 0.000000285 19 6 -0.000000479 0.000000189 0.000000228 20 6 -0.000000282 0.000000190 0.000000173 21 6 -0.000000048 0.000000050 -0.000000018 22 6 0.000000087 -0.000000057 -0.000000019 23 6 0.000000317 -0.000000151 -0.000000101 24 6 0.000000322 -0.000000179 0.000000031 25 6 0.000000424 -0.000000253 0.000000059 26 6 0.000000560 -0.000000319 0.000000053 27 6 0.000000668 -0.000000406 0.000000088 28 6 0.000000653 -0.000000438 0.000000176 29 6 0.000000526 -0.000000372 0.000000236 30 6 0.000000406 -0.000000285 0.000000171 31 6 0.000000766 -0.000000496 0.000000295 32 1 -0.000000649 0.000000462 -0.000000319 33 1 -0.000000264 0.000000266 -0.000000412 34 1 -0.000000338 0.000000168 0.000000021 35 1 -0.000000609 0.000000231 0.000000378 36 1 -0.000000076 0.000000025 0.000000048 37 1 0.000000398 -0.000000198 -0.000000107 38 1 0.000000578 -0.000000330 -0.000000032 39 1 0.000000774 -0.000000468 0.000000086 40 1 0.000000502 -0.000000368 0.000000305 41 1 0.000000307 -0.000000226 0.000000193 42 1 -0.000000235 0.000000190 -0.000000189 43 1 -0.000000106 0.000000155 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 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 0.000000011 Search for a local minimum. Step number 175 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 175 DE= 9.09D-12 DEPred=-2.02D-12 R=-4.51D+00 Trust test=-4.51D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.80606760D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 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0.06741 D82 -3.07436 -0.00000 0.00000 -0.00003 -0.00003 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.717831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344254 7.440136 1.384538 3 9 0 2.915340 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738932 4.989469 6 7 0 5.236110 6.059195 1.637509 7 7 0 4.965880 8.136673 2.516511 8 7 0 4.761267 7.181206 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410746 1.445525 12 6 0 4.924335 5.954586 2.918369 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988127 8.114297 4.089123 16 6 0 1.182032 7.417213 3.178973 17 6 0 0.432384 8.130322 2.249847 18 6 0 0.407820 9.530772 2.237804 19 6 0 1.238027 10.189703 3.119849 20 6 0 2.024327 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077523 6.425053 12.172549 27 6 0 0.734483 6.900027 13.431542 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762368 9.173463 12.570027 30 6 0 1.104928 8.688515 11.315147 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470905 7.871243 0.493520 33 1 0 4.804877 5.041997 3.483006 34 1 0 1.166308 6.335704 3.134651 35 1 0 -0.299574 10.040762 1.586732 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592165 4.604220 9.982738 38 1 0 1.201776 5.356299 12.037490 39 1 0 0.591657 6.210776 14.256176 40 1 0 0.638917 10.238808 12.729928 41 1 0 1.251269 9.371930 10.487427 42 1 0 4.648192 8.594797 4.955046 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857422 5.754255 5.697452 4.235027 4.857267 7 N 6.547937 5.473943 3.695082 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616467 11.772659 11.665333 11 C 7.298893 5.590442 4.943436 4.638234 5.260905 12 C 5.576999 5.684850 5.049764 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928542 8.468975 7.352169 7.245705 27 C 6.088152 12.107258 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372959 8.116898 8.445528 8.379003 30 C 5.031726 10.113139 6.916576 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002722 6.055426 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964395 8.859381 7.198943 7.078544 39 H 6.773701 12.964039 10.508470 9.478857 9.348940 40 H 7.177346 11.726767 8.241362 9.072966 9.020305 41 H 4.984250 9.441404 5.972332 6.624800 6.607619 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544873 3.908194 3.598612 5.629369 12.991933 17 C 5.266906 4.541337 4.596011 6.678350 13.789563 18 C 5.977004 4.774631 5.097618 6.925937 13.765794 19 C 5.936589 4.298353 4.645998 6.192455 12.976787 20 C 5.276625 3.572544 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025896 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332024 10.549315 9.482373 3.731146 4.842262 27 C 12.651911 11.771658 10.750411 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216096 10.946125 10.139618 4.228816 3.520029 30 C 10.846044 9.624317 8.787636 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345248 4.249981 3.708039 5.831785 13.223413 35 H 6.819035 5.675830 6.109613 7.846290 14.431932 36 H 6.330981 4.816759 4.216971 2.561370 9.748713 37 H 9.221613 8.922148 7.689553 3.348689 7.728853 38 H 11.177187 10.608865 9.457316 4.089599 5.640515 39 H 13.447107 12.675277 11.606794 5.838270 3.496379 40 H 12.713973 11.289618 10.589182 4.865102 3.502314 41 H 10.255449 8.880299 8.148333 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932898 5.035710 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392152 2.816230 19 C 5.156358 5.618334 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550541 10.032904 8.143146 7.334172 8.308100 27 C 12.817068 11.356739 9.378826 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122817 10.992618 8.711862 7.961545 8.634237 30 C 10.779090 9.621233 7.369356 6.586028 7.302410 31 C 14.461245 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687514 37 H 9.701005 7.926674 6.569237 5.719339 6.871107 38 H 11.522345 9.867814 8.189759 7.385173 8.449937 39 H 13.682600 12.140165 10.260378 9.483566 10.437551 40 H 12.512348 11.531958 9.160535 8.449952 8.999857 41 H 10.077616 9.080765 6.732660 5.969642 6.562232 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711416 8.311474 7.842804 6.713990 24 C 6.612307 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461415 26 C 9.048742 10.088814 10.430396 9.805597 8.779356 27 C 10.275357 11.253230 11.503360 10.835430 9.863217 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563077 10.378013 10.344477 9.516558 8.661262 30 C 8.235259 9.107335 9.142949 8.332718 7.410636 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080574 5.342144 5.606371 5.494553 5.187972 33 H 4.342705 5.493371 6.405758 6.273211 5.288764 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095113 10.202211 10.681312 10.143344 9.077809 39 H 11.158336 12.159850 12.469860 11.843455 10.861273 40 H 9.973821 10.692075 10.518525 9.628861 8.861473 41 H 7.565660 8.370776 8.294150 7.412836 6.527034 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248802 8.696740 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561568 13.811928 14.033679 13.027207 11.697748 33 H 9.555845 10.908425 11.468522 10.769626 9.398359 34 H 9.038776 10.321381 10.698952 9.861155 8.512345 35 H 11.270726 12.297683 12.211101 11.068546 9.921857 36 H 6.274915 7.346566 7.334562 6.233371 4.932620 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488959 9.597129 8.568688 7.281098 43 H 7.718110 8.967583 9.323446 8.503239 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088310 5.278542 3.877397 0.000000 35 H 13.419805 6.261018 7.391814 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263586 7.076418 10.179763 38 H 4.588183 12.562390 9.287643 8.956620 11.550610 39 H 2.678195 14.696085 11.626627 11.137062 13.265665 40 H 2.681361 13.367242 11.395948 10.372160 11.184400 41 H 4.606064 10.951510 8.968744 7.955452 9.059515 42 H 10.921239 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516258 10.423533 8.900890 43 H 3.316839 6.057362 7.686101 9.792420 9.029854 41 42 43 41 H 0.000000 42 H 6.538368 0.000000 43 H 6.659980 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698601004 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000026 -0.000015 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2880 134. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 0.000000155 -0.000000064 -0.000000125 2 9 -0.000000538 0.000000243 0.000000253 3 9 -0.000000284 0.000000133 0.000000076 4 8 -0.000000190 0.000000098 -0.000000152 5 1 -0.000000079 0.000000105 -0.000000059 6 7 -0.000000499 0.000000372 -0.000000337 7 7 -0.000000436 0.000000358 -0.000000271 8 7 -0.000000354 0.000000246 -0.000000260 9 7 0.000000180 -0.000000134 0.000000060 10 7 0.000000857 -0.000000574 0.000000331 11 6 -0.000000543 0.000000427 -0.000000331 12 6 -0.000000318 0.000000278 -0.000000413 13 6 -0.000000214 0.000000186 -0.000000221 14 6 -0.000000144 0.000000115 -0.000000072 15 6 -0.000000295 0.000000218 0.000000065 16 6 -0.000000386 0.000000183 0.000000072 17 6 -0.000000507 0.000000139 0.000000168 18 6 -0.000000537 0.000000214 0.000000273 19 6 -0.000000401 0.000000211 0.000000297 20 6 -0.000000383 0.000000147 0.000000093 21 6 -0.000000059 0.000000028 -0.000000015 22 6 0.000000084 -0.000000016 -0.000000042 23 6 0.000000308 -0.000000135 -0.000000059 24 6 0.000000297 -0.000000173 -0.000000016 25 6 0.000000432 -0.000000277 0.000000087 26 6 0.000000569 -0.000000332 0.000000021 27 6 0.000000684 -0.000000434 0.000000115 28 6 0.000000654 -0.000000421 0.000000205 29 6 0.000000510 -0.000000345 0.000000207 30 6 0.000000405 -0.000000289 0.000000168 31 6 0.000000761 -0.000000521 0.000000250 32 1 -0.000000652 0.000000469 -0.000000315 33 1 -0.000000263 0.000000295 -0.000000408 34 1 -0.000000338 0.000000187 0.000000037 35 1 -0.000000621 0.000000227 0.000000378 36 1 -0.000000068 0.000000030 0.000000025 37 1 0.000000403 -0.000000179 -0.000000119 38 1 0.000000588 -0.000000304 -0.000000023 39 1 0.000000782 -0.000000456 0.000000078 40 1 0.000000496 -0.000000383 0.000000302 41 1 0.000000295 -0.000000234 0.000000194 42 1 -0.000000221 0.000000188 -0.000000197 43 1 -0.000000131 0.000000175 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 176 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 176 DE= 9.09D-13 DEPred=-1.72D-12 R=-5.29D-01 Trust test=-5.29D-01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.03092833D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002535 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 0.06745 D82 -3.07439 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.154548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324020 7.730575 2 9 0 -0.344254 7.440158 1.384535 3 9 0 2.915353 10.184019 4.809390 4 8 0 2.686184 5.923225 5.016099 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236108 6.059179 1.637514 7 7 0 4.965884 8.136660 2.516511 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245781 7.410730 1.445527 12 6 0 4.924331 5.954573 2.918373 13 6 0 4.394760 7.545819 4.820637 14 6 0 2.881729 7.326968 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417225 3.178971 17 6 0 0.432388 8.130339 2.249845 18 6 0 0.407831 9.530789 2.237804 19 6 0 1.238042 10.189714 3.119849 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183980 7.111990 7.598934 23 6 0 1.745902 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077568 6.425055 12.172559 27 6 0 0.734528 6.900028 13.431552 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762324 9.173458 12.570018 30 6 0 1.104885 8.688511 11.315137 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470910 7.871224 0.493521 33 1 0 4.804869 5.041986 3.483013 34 1 0 1.166300 6.335716 3.134648 35 1 0 -0.299559 10.040784 1.586732 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592153 4.604222 9.982735 38 1 0 1.201859 5.356305 12.037507 39 1 0 0.591737 6.210780 14.256194 40 1 0 0.638838 10.238801 12.729911 41 1 0 1.251192 9.371925 10.487410 42 1 0 4.648195 8.594788 4.955046 43 1 0 4.966107 6.936348 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754262 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695085 4.042804 4.722346 8 N 5.319717 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943440 4.638232 5.260904 12 C 5.576994 5.684858 5.049767 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706611 10.928562 8.468973 7.352169 7.245711 27 C 6.088151 12.107276 9.480626 8.693845 8.580134 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372945 8.116903 8.445528 8.378997 30 C 5.031726 10.113123 6.916580 7.058696 7.007971 31 C 8.225624 13.629194 10.574158 10.612583 10.509747 32 H 8.349444 5.898801 5.523279 5.657129 6.222068 33 H 5.002716 6.055436 5.636493 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964430 8.859377 7.198943 7.078556 39 H 6.773700 12.964068 10.508469 9.478857 9.348949 40 H 7.177346 11.726740 8.241369 9.072966 9.020295 41 H 4.984250 9.441372 5.972339 6.624800 6.607605 42 H 4.950599 6.245500 2.355761 3.315187 4.079386 43 H 3.904144 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124309 16 C 4.544878 3.908194 3.598614 5.629369 12.991934 17 C 5.266914 4.541336 4.596014 6.678351 13.789565 18 C 5.977012 4.774632 5.097621 6.925938 13.765796 19 C 5.936596 4.298355 4.646001 6.192456 12.976790 20 C 5.276631 3.572546 3.634059 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073190 7.028853 1.348192 6.880465 25 C 10.334494 9.380525 8.392555 2.446184 5.404389 26 C 11.332012 10.549306 9.482361 3.731145 4.842262 27 C 12.651901 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946135 10.139626 4.228818 3.520029 30 C 10.846050 9.624328 8.787644 2.840786 4.844834 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345252 4.249980 3.708041 5.831785 13.223412 35 H 6.819044 5.675831 6.109616 7.846291 14.431935 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221607 8.922145 7.689549 3.348689 7.728850 38 H 11.177167 10.608846 9.457295 4.089596 5.640516 39 H 13.447091 12.675264 11.606778 5.838269 3.496379 40 H 12.713985 11.289635 10.589196 4.865104 3.502314 41 H 10.255462 8.880318 8.148350 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418024 4.026422 3.610156 2.582516 1.401459 17 C 4.932902 5.035717 4.759310 3.858676 2.409051 18 C 5.341171 5.800971 5.148469 4.392152 2.816230 19 C 5.156363 5.618339 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907398 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440076 9.061152 7.016735 6.190188 7.090645 26 C 11.550531 10.032890 8.143134 7.334170 8.308106 27 C 12.817060 11.356727 9.378816 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122826 10.992623 8.711871 7.961547 8.634234 30 C 10.779098 9.621239 7.369366 6.586030 7.302406 31 C 14.461246 13.210604 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139048 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522327 9.867792 8.189737 7.385169 8.449946 39 H 13.682587 12.140148 10.260362 9.483563 10.437559 40 H 12.512363 11.531970 9.160552 8.449956 8.999850 41 H 10.077632 9.080779 6.732681 5.969645 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350604 25 C 7.919043 8.924041 9.173561 8.481150 7.461417 26 C 9.048753 10.088830 10.430412 9.805608 8.779361 27 C 10.275367 11.253245 11.503375 10.835440 9.863223 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563068 10.378002 10.344467 9.516552 8.661261 30 C 8.235249 9.107323 9.142937 8.332712 7.410634 31 C 11.874681 12.704810 12.722645 11.944649 11.101135 32 H 5.080574 5.342146 5.606375 5.494558 5.187976 33 H 4.342714 5.493380 6.405766 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373764 8.577653 9.255141 8.855638 7.743026 38 H 9.095133 10.202239 10.681338 10.143361 9.077818 39 H 11.158352 12.159873 12.469883 11.843470 10.861281 40 H 9.973806 10.692054 10.518506 9.628849 8.861469 41 H 7.565640 8.370750 8.294124 7.412820 6.527027 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248797 8.696734 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250813 8.982447 10.017715 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936094 7.128258 43 H 2.765433 3.474371 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811921 14.033681 13.027216 11.697757 33 H 9.555829 10.908411 11.468517 10.769629 9.398362 34 H 9.038788 10.321390 10.698952 9.861145 8.512334 35 H 11.270746 12.297701 12.211104 11.068533 9.921844 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339641 9.488949 9.597131 8.568702 7.281112 43 H 7.718090 8.967566 9.323442 8.503249 7.176485 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088310 5.278541 3.877406 0.000000 35 H 13.419808 6.261023 7.391823 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263579 7.076419 10.179767 38 H 4.588183 12.562373 9.287618 8.956640 11.550641 39 H 2.678195 14.696073 11.626607 11.137078 13.265693 40 H 2.681361 13.367257 11.395957 10.372143 11.184375 41 H 4.606064 10.951526 8.968756 7.955431 9.059485 42 H 10.921241 4.594084 3.848874 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109267 8.516235 10.423516 8.900912 43 H 3.316838 6.057357 7.686067 9.792394 9.029874 41 42 43 41 H 0.000000 42 H 6.538396 0.000000 43 H 6.660006 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697309294 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000035 0.000021 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2503 1748. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.11D-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 0.000000151 -0.000000023 -0.000000141 2 9 -0.000000562 0.000000225 0.000000229 3 9 -0.000000350 0.000000111 0.000000018 4 8 -0.000000075 0.000000149 -0.000000138 5 1 -0.000000202 0.000000085 -0.000000065 6 7 -0.000000464 0.000000396 -0.000000426 7 7 -0.000000479 0.000000334 -0.000000246 8 7 -0.000000302 0.000000275 -0.000000305 9 7 0.000000185 -0.000000095 0.000000004 10 7 0.000000858 -0.000000587 0.000000298 11 6 -0.000000539 0.000000391 -0.000000297 12 6 -0.000000381 0.000000344 -0.000000341 13 6 -0.000000200 0.000000197 -0.000000211 14 6 -0.000000211 0.000000121 -0.000000090 15 6 -0.000000309 0.000000137 0.000000013 16 6 -0.000000341 0.000000173 0.000000118 17 6 -0.000000467 0.000000250 0.000000235 18 6 -0.000000517 0.000000208 0.000000294 19 6 -0.000000492 0.000000159 0.000000212 20 6 -0.000000266 0.000000193 0.000000194 21 6 -0.000000046 0.000000054 -0.000000022 22 6 0.000000089 -0.000000056 -0.000000029 23 6 0.000000317 -0.000000174 -0.000000103 24 6 0.000000317 -0.000000165 0.000000052 25 6 0.000000423 -0.000000244 0.000000058 26 6 0.000000556 -0.000000323 0.000000077 27 6 0.000000664 -0.000000372 0.000000094 28 6 0.000000649 -0.000000433 0.000000186 29 6 0.000000520 -0.000000393 0.000000263 30 6 0.000000402 -0.000000269 0.000000178 31 6 0.000000782 -0.000000513 0.000000249 32 1 -0.000000648 0.000000460 -0.000000319 33 1 -0.000000264 0.000000262 -0.000000412 34 1 -0.000000340 0.000000170 0.000000017 35 1 -0.000000606 0.000000229 0.000000380 36 1 -0.000000077 0.000000015 0.000000052 37 1 0.000000396 -0.000000215 -0.000000094 38 1 0.000000579 -0.000000341 -0.000000037 39 1 0.000000776 -0.000000470 0.000000080 40 1 0.000000503 -0.000000372 0.000000300 41 1 0.000000309 -0.000000226 0.000000188 42 1 -0.000000235 0.000000185 -0.000000188 43 1 -0.000000102 0.000000153 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000014 Search for a local minimum. Step number 177 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 177 DE= -1.00D-11 DEPred=-3.15D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.13023657D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001665 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.446754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176979 5.324019 7.730577 2 9 0 -0.344252 7.440143 1.384536 3 9 0 2.915344 10.184018 4.809389 4 8 0 2.686190 5.923224 5.016101 5 1 0 1.735414 5.738934 4.989468 6 7 0 5.236108 6.059191 1.637510 7 7 0 4.965882 8.136669 2.516512 8 7 0 4.761267 7.181203 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174045 15.990752 11 6 0 5.245779 7.410742 1.445526 12 6 0 4.924333 5.954582 2.918370 13 6 0 4.394760 7.545823 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114299 4.089123 16 6 0 1.182032 7.417217 3.178972 17 6 0 0.432386 8.130327 2.249846 18 6 0 0.407825 9.530777 2.237803 19 6 0 1.238033 10.189706 3.119848 20 6 0 2.024330 9.510125 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745906 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077539 6.425054 12.172553 27 6 0 0.734499 6.900027 13.431546 28 6 0 0.573810 8.280421 13.638678 29 6 0 0.762353 9.173461 12.570024 30 6 0 1.104913 8.688514 11.315144 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871238 0.493521 33 1 0 4.804872 5.041993 3.483007 34 1 0 1.166306 6.335708 3.134649 35 1 0 -0.299567 10.040769 1.586730 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592161 4.604221 9.982737 38 1 0 1.201804 5.356301 12.037496 39 1 0 0.591685 6.210778 14.256182 40 1 0 0.638890 10.238806 12.729922 41 1 0 1.251243 9.371928 10.487421 42 1 0 4.648193 8.594793 4.955047 43 1 0 4.966110 6.936353 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857421 5.754255 5.697453 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042806 4.722348 8 N 5.319720 5.520247 3.771518 2.878517 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616469 11.772659 11.665333 11 C 7.298891 5.590442 4.943437 4.638234 5.260905 12 C 5.576997 5.684851 5.049764 3.067693 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928550 8.468974 7.352169 7.245707 27 C 6.088152 12.107265 9.480626 8.693845 8.580131 28 C 6.798244 12.317180 9.330746 9.185171 9.089407 29 C 6.343471 11.372956 8.116900 8.445528 8.379001 30 C 5.031726 10.113135 6.916577 7.058697 7.007976 31 C 8.225624 13.629195 10.574156 10.612583 10.509748 32 H 8.349447 5.898799 5.523276 5.657132 6.222071 33 H 5.002720 6.055427 5.636491 2.759667 3.489516 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964409 8.859380 7.198943 7.078548 39 H 6.773701 12.964050 10.508470 9.478857 9.348944 40 H 7.177346 11.726759 8.241365 9.072966 9.020302 41 H 4.984250 9.441395 5.972334 6.624800 6.607614 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904146 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544873 3.908194 3.598612 5.629370 12.991934 17 C 5.266907 4.541336 4.596011 6.678351 13.789565 18 C 5.977005 4.774631 5.097618 6.925938 13.765796 19 C 5.936589 4.298353 4.645998 6.192456 12.976789 20 C 5.276626 3.572545 3.634057 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392556 2.446184 5.404389 26 C 11.332020 10.549312 9.482368 3.731145 4.842262 27 C 12.651908 11.771655 10.750407 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216097 10.946128 10.139621 4.228817 3.520029 30 C 10.846046 9.624321 8.787639 2.840785 4.844834 31 C 14.470648 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345248 4.249981 3.708039 5.831786 13.223414 35 H 6.819036 5.675830 6.109613 7.846292 14.431935 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689551 3.348689 7.728852 38 H 11.177181 10.608858 9.457309 4.089598 5.640515 39 H 13.447101 12.675272 11.606788 5.838269 3.496379 40 H 12.713977 11.289623 10.589186 4.865103 3.502314 41 H 10.255453 8.880305 8.148338 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932899 5.035710 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392152 2.816230 19 C 5.156358 5.618334 4.455079 3.860368 2.410280 20 C 4.620653 4.715801 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876998 7.209602 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550538 10.032899 8.143141 7.334171 8.308102 27 C 12.817065 11.356735 9.378823 8.593873 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122820 10.992620 8.711865 7.961546 8.634237 30 C 10.779092 9.621235 7.369359 6.586028 7.302409 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211946 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764564 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569236 5.719339 6.871108 38 H 11.522339 9.867807 8.189751 7.385172 8.449941 39 H 13.682596 12.140159 10.260372 9.483565 10.437555 40 H 12.512353 11.531962 9.160541 8.449954 8.999855 41 H 10.077621 9.080770 6.732667 5.969643 6.562230 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612309 7.705744 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048746 10.088821 10.430403 9.805602 8.779358 27 C 10.275361 11.253236 11.503366 10.835434 9.863219 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563075 10.378010 10.344475 9.516557 8.661262 30 C 8.235256 9.107332 9.142946 8.332717 7.410636 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080574 5.342144 5.606371 5.494553 5.187973 33 H 4.342706 5.493371 6.405759 6.273211 5.288765 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889673 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095121 10.202222 10.681322 10.143351 9.077813 39 H 11.158342 12.159859 12.469870 11.843461 10.861276 40 H 9.973817 10.692069 10.518520 9.628858 8.861472 41 H 7.565654 8.370768 8.294142 7.412831 6.527032 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420407 33 H 4.680933 5.300453 6.650926 7.248801 8.696738 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056277 7.133889 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943609 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474373 5.223350 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561565 13.811926 14.033679 13.027210 11.697751 33 H 9.555840 10.908421 11.468520 10.769627 9.398360 34 H 9.038781 10.321385 10.698953 9.861152 8.512342 35 H 11.270735 12.297691 12.211104 11.068543 9.921854 36 H 6.274914 7.346565 7.334562 6.233373 4.932622 37 H 2.894056 4.230909 5.283692 5.316069 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339648 9.488955 9.597129 8.568692 7.281102 43 H 7.718103 8.967577 9.323444 8.503242 7.176477 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088311 5.278542 3.877398 0.000000 35 H 13.419808 6.261018 7.391815 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759335 7.263584 7.076419 10.179765 38 H 4.588183 12.562384 9.287635 8.956627 11.550622 39 H 2.678195 14.696080 11.626620 11.137068 13.265677 40 H 2.681361 13.367247 11.395951 10.372155 11.184393 41 H 4.606064 10.951515 8.968748 7.955445 9.059507 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454577 0.000000 40 H 6.552192 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516250 10.423526 8.900897 43 H 3.316839 6.057360 7.686089 9.792411 9.029861 41 42 43 41 H 0.000000 42 H 6.538377 0.000000 43 H 6.659989 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698419500 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000024 -0.000014 0.000008 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2374 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.23D-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 0.000000159 -0.000000060 -0.000000140 2 9 -0.000000538 0.000000243 0.000000255 3 9 -0.000000252 0.000000160 0.000000104 4 8 -0.000000187 0.000000108 -0.000000149 5 1 -0.000000084 0.000000099 -0.000000059 6 7 -0.000000489 0.000000385 -0.000000379 7 7 -0.000000443 0.000000320 -0.000000253 8 7 -0.000000351 0.000000276 -0.000000265 9 7 0.000000187 -0.000000113 0.000000034 10 7 0.000000858 -0.000000575 0.000000328 11 6 -0.000000542 0.000000424 -0.000000332 12 6 -0.000000327 0.000000300 -0.000000381 13 6 -0.000000215 0.000000178 -0.000000237 14 6 -0.000000143 0.000000140 -0.000000079 15 6 -0.000000305 0.000000164 0.000000054 16 6 -0.000000378 0.000000194 0.000000079 17 6 -0.000000485 0.000000193 0.000000188 18 6 -0.000000527 0.000000218 0.000000290 19 6 -0.000000450 0.000000170 0.000000241 20 6 -0.000000410 0.000000134 0.000000078 21 6 -0.000000056 0.000000023 -0.000000026 22 6 0.000000081 -0.000000019 -0.000000037 23 6 0.000000308 -0.000000160 -0.000000057 24 6 0.000000295 -0.000000169 -0.000000003 25 6 0.000000431 -0.000000270 0.000000087 26 6 0.000000564 -0.000000343 0.000000041 27 6 0.000000677 -0.000000409 0.000000122 28 6 0.000000650 -0.000000419 0.000000219 29 6 0.000000508 -0.000000358 0.000000231 30 6 0.000000407 -0.000000272 0.000000166 31 6 0.000000769 -0.000000529 0.000000226 32 1 -0.000000652 0.000000466 -0.000000313 33 1 -0.000000264 0.000000281 -0.000000404 34 1 -0.000000339 0.000000194 0.000000036 35 1 -0.000000606 0.000000215 0.000000393 36 1 -0.000000069 0.000000030 0.000000030 37 1 0.000000401 -0.000000191 -0.000000109 38 1 0.000000587 -0.000000313 -0.000000029 39 1 0.000000782 -0.000000458 0.000000073 40 1 0.000000499 -0.000000383 0.000000298 41 1 0.000000299 -0.000000233 0.000000189 42 1 -0.000000220 0.000000183 -0.000000194 43 1 -0.000000129 0.000000174 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000009 Search for a local minimum. Step number 178 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 178 DE= -4.09D-12 DEPred=-1.45D-12 R= 2.83D+00 Trust test= 2.83D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.29633369D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001541 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08456 0.00000 0.00000 0.00002 0.00002 -3.08454 D80 0.05682 0.00000 0.00000 0.00002 0.00002 0.05684 D81 0.06743 0.00000 0.00000 0.00002 0.00002 0.06745 D82 -3.07438 0.00000 0.00000 0.00002 0.00002 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.190303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176974 5.324020 7.730575 2 9 0 -0.344253 7.440157 1.384534 3 9 0 2.915352 10.184018 4.809390 4 8 0 2.686184 5.923225 5.016100 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236107 6.059181 1.637513 7 7 0 4.965884 8.136661 2.516511 8 7 0 4.761266 7.181196 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245780 7.410732 1.445527 12 6 0 4.924331 5.954574 2.918373 13 6 0 4.394760 7.545819 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417225 3.178971 17 6 0 0.432388 8.130338 2.249845 18 6 0 0.407831 9.530788 2.237803 19 6 0 1.238042 10.189713 3.119849 20 6 0 2.024336 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745902 5.482402 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077566 6.425055 12.172559 27 6 0 0.734525 6.900028 13.431552 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762326 9.173458 12.570018 30 6 0 1.104887 8.688512 11.315138 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470910 7.871226 0.493522 33 1 0 4.804869 5.041987 3.483011 34 1 0 1.166301 6.335715 3.134648 35 1 0 -0.299559 10.040783 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592153 4.604221 9.982735 38 1 0 1.201855 5.356304 12.037506 39 1 0 0.591733 6.210780 14.256193 40 1 0 0.638842 10.238801 12.729912 41 1 0 1.251196 9.371925 10.487411 42 1 0 4.648195 8.594788 4.955047 43 1 0 4.966107 6.936348 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754260 5.697455 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722346 8 N 5.319718 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616470 11.772659 11.665332 11 C 7.298889 5.590444 4.943439 4.638232 5.260904 12 C 5.576994 5.684856 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706612 10.928562 8.468974 7.352169 7.245711 27 C 6.088151 12.107276 9.480626 8.693845 8.580134 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372946 8.116902 8.445528 8.378997 30 C 5.031726 10.113124 6.916580 7.058696 7.007972 31 C 8.225624 13.629195 10.574158 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222069 33 H 5.002717 6.055434 5.636492 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964429 8.859377 7.198943 7.078556 39 H 6.773700 12.964067 10.508469 9.478858 9.348949 40 H 7.177346 11.726742 8.241369 9.072966 9.020295 41 H 4.984250 9.441374 5.972339 6.624800 6.607606 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752722 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991169 4.689112 12.124309 16 C 4.544877 3.908194 3.598614 5.629370 12.991934 17 C 5.266912 4.541336 4.596013 6.678351 13.789565 18 C 5.977010 4.774632 5.097620 6.925939 13.765797 19 C 5.936594 4.298354 4.646000 6.192456 12.976790 20 C 5.276629 3.572546 3.634059 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869693 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911348 8.073190 7.028853 1.348192 6.880465 25 C 10.334495 9.380525 8.392555 2.446184 5.404388 26 C 11.332013 10.549306 9.482361 3.731145 4.842262 27 C 12.651902 11.771650 10.750402 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946134 10.139626 4.228818 3.520029 30 C 10.846050 9.624327 8.787644 2.840786 4.844834 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708041 5.831785 13.223413 35 H 6.819042 5.675831 6.109615 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689549 3.348689 7.728851 38 H 11.177169 10.608847 9.457296 4.089597 5.640516 39 H 13.447092 12.675265 11.606779 5.838269 3.496379 40 H 12.713984 11.289634 10.589196 4.865104 3.502314 41 H 10.255461 8.880316 8.148349 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035715 4.759309 3.858676 2.409051 18 C 5.341170 5.800969 5.148469 4.392152 2.816230 19 C 5.156362 5.618338 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907398 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440076 9.061152 7.016735 6.190188 7.090645 26 C 11.550532 10.032892 8.143134 7.334170 8.308106 27 C 12.817060 11.356728 9.378817 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122825 10.992623 8.711871 7.961547 8.634234 30 C 10.779098 9.621239 7.369366 6.586030 7.302406 31 C 14.461245 13.210605 11.012322 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837949 2.805651 2.179403 35 H 6.139047 6.764569 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687513 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522328 9.867794 8.189738 7.385169 8.449946 39 H 13.682588 12.140149 10.260363 9.483564 10.437559 40 H 12.512362 11.531969 9.160551 8.449956 8.999851 41 H 10.077631 9.080779 6.732680 5.969645 6.562224 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705746 8.076699 7.444528 6.350605 25 C 7.919043 8.924041 9.173561 8.481150 7.461417 26 C 9.048753 10.088830 10.430412 9.805608 8.779361 27 C 10.275367 11.253245 11.503375 10.835440 9.863222 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563069 10.378003 10.344468 9.516553 8.661261 30 C 8.235250 9.107324 9.142938 8.332712 7.410634 31 C 11.874682 12.704810 12.722645 11.944649 11.101135 32 H 5.080574 5.342145 5.606374 5.494557 5.187975 33 H 4.342712 5.493378 6.405764 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887314 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095133 10.202238 10.681337 10.143361 9.077817 39 H 11.158352 12.159872 12.469882 11.843470 10.861281 40 H 9.973807 10.692055 10.518507 9.628850 8.861469 41 H 7.565642 8.370751 8.294126 7.412821 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076461 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936093 7.128258 43 H 2.765434 3.474372 5.223348 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811922 14.033680 13.027216 11.697756 33 H 9.555831 10.908413 11.468517 10.769629 9.398363 34 H 9.038788 10.321390 10.698952 9.861146 8.512335 35 H 11.270745 12.297701 12.211105 11.068534 9.921845 36 H 6.274913 7.346565 7.334563 6.233375 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339641 9.488949 9.597130 8.568701 7.281111 43 H 7.718091 8.967567 9.323442 8.503249 7.176485 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088310 5.278541 3.877404 0.000000 35 H 13.419808 6.261022 7.391821 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759333 7.263580 7.076420 10.179767 38 H 4.588183 12.562374 9.287620 8.956640 11.550640 39 H 2.678195 14.696073 11.626609 11.137078 13.265692 40 H 2.681361 13.367256 11.395957 10.372144 11.184377 41 H 4.606064 10.951525 8.968755 7.955432 9.059487 42 H 10.921240 4.594084 3.848874 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119616 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516236 10.423517 8.900911 43 H 3.316838 6.057357 7.686069 9.792396 9.029873 41 42 43 41 H 0.000000 42 H 6.538394 0.000000 43 H 6.660005 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697578729 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000022 0.000013 -0.000007 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2611 1225. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 0.000000150 -0.000000032 -0.000000131 2 9 -0.000000556 0.000000226 0.000000234 3 9 -0.000000295 0.000000150 0.000000068 4 8 -0.000000093 0.000000142 -0.000000142 5 1 -0.000000182 0.000000087 -0.000000063 6 7 -0.000000464 0.000000409 -0.000000439 7 7 -0.000000473 0.000000318 -0.000000232 8 7 -0.000000313 0.000000298 -0.000000304 9 7 0.000000181 -0.000000099 0.000000024 10 7 0.000000861 -0.000000587 0.000000298 11 6 -0.000000540 0.000000385 -0.000000307 12 6 -0.000000374 0.000000335 -0.000000332 13 6 -0.000000203 0.000000188 -0.000000229 14 6 -0.000000194 0.000000129 -0.000000101 15 6 -0.000000299 0.000000098 0.000000034 16 6 -0.000000354 0.000000176 0.000000100 17 6 -0.000000465 0.000000265 0.000000234 18 6 -0.000000519 0.000000205 0.000000294 19 6 -0.000000508 0.000000163 0.000000192 20 6 -0.000000323 0.000000172 0.000000146 21 6 -0.000000046 0.000000043 -0.000000030 22 6 0.000000082 -0.000000058 -0.000000015 23 6 0.000000314 -0.000000162 -0.000000089 24 6 0.000000317 -0.000000181 0.000000031 25 6 0.000000424 -0.000000255 0.000000063 26 6 0.000000559 -0.000000329 0.000000057 27 6 0.000000667 -0.000000400 0.000000092 28 6 0.000000650 -0.000000436 0.000000191 29 6 0.000000524 -0.000000373 0.000000242 30 6 0.000000408 -0.000000277 0.000000165 31 6 0.000000768 -0.000000502 0.000000280 32 1 -0.000000650 0.000000460 -0.000000315 33 1 -0.000000264 0.000000259 -0.000000408 34 1 -0.000000339 0.000000177 0.000000023 35 1 -0.000000599 0.000000221 0.000000390 36 1 -0.000000076 0.000000031 0.000000049 37 1 0.000000399 -0.000000197 -0.000000107 38 1 0.000000578 -0.000000329 -0.000000034 39 1 0.000000774 -0.000000469 0.000000082 40 1 0.000000503 -0.000000367 0.000000302 41 1 0.000000308 -0.000000227 0.000000191 42 1 -0.000000232 0.000000188 -0.000000188 43 1 -0.000000108 0.000000156 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000011 Search for a local minimum. Step number 179 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 179 DE= 1.32D-11 DEPred=-1.19D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.06158119D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002104 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00003 -0.00003 -3.08457 D80 0.05684 -0.00000 0.00000 -0.00003 -0.00003 0.05681 D81 0.06745 -0.00000 0.00000 -0.00003 -0.00003 0.06742 D82 -3.07436 -0.00000 0.00000 -0.00003 -0.00003 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.171100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176981 5.324019 7.730578 2 9 0 -0.344253 7.440138 1.384537 3 9 0 2.915341 10.184018 4.809389 4 8 0 2.686192 5.923224 5.016102 5 1 0 1.735417 5.738933 4.989468 6 7 0 5.236109 6.059194 1.637509 7 7 0 4.965881 8.136672 2.516511 8 7 0 4.761267 7.181205 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174046 15.990752 11 6 0 5.245779 7.410745 1.445525 12 6 0 4.924334 5.954585 2.918369 13 6 0 4.394761 7.545825 4.820637 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114297 4.089123 16 6 0 1.182032 7.417215 3.178972 17 6 0 0.432385 8.130324 2.249847 18 6 0 0.407822 9.530774 2.237804 19 6 0 1.238029 10.189704 3.119849 20 6 0 2.024328 9.510124 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372285 24 6 0 1.628205 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077529 6.425053 12.172551 27 6 0 0.734488 6.900027 13.431543 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762362 9.173462 12.570026 30 6 0 1.104923 8.688515 11.315146 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470906 7.871242 0.493520 33 1 0 4.804875 5.041996 3.483006 34 1 0 1.166307 6.335705 3.134650 35 1 0 -0.299571 10.040765 1.586731 36 1 0 2.528198 8.913195 6.597673 37 1 0 1.592163 4.604220 9.982738 38 1 0 1.201786 5.356299 12.037492 39 1 0 0.591667 6.210777 14.256178 40 1 0 0.638908 10.238808 12.729926 41 1 0 1.251260 9.371930 10.487425 42 1 0 4.648192 8.594795 4.955047 43 1 0 4.966112 6.936355 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857422 5.754254 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255529 10 N 9.385756 14.711368 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576999 5.684850 5.049764 3.067694 3.808563 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928545 8.468975 7.352169 7.245706 27 C 6.088152 12.107261 9.480626 8.693845 8.580130 28 C 6.798245 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372958 8.116898 8.445528 8.379003 30 C 5.031726 10.113138 6.916576 7.058697 7.007978 31 C 8.225625 13.629194 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002722 6.055425 5.636490 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964400 8.859380 7.198943 7.078546 39 H 6.773701 12.964043 10.508470 9.478857 9.348942 40 H 7.177346 11.726764 8.241363 9.072966 9.020304 41 H 4.984250 9.441401 5.972332 6.624800 6.607617 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544873 3.908194 3.598612 5.629369 12.991934 17 C 5.266906 4.541336 4.596011 6.678351 13.789564 18 C 5.977004 4.774631 5.097618 6.925938 13.765794 19 C 5.936588 4.298352 4.645998 6.192455 12.976787 20 C 5.276625 3.572544 3.634057 5.083585 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332023 10.549314 9.482371 3.731146 4.842262 27 C 12.651910 11.771657 10.750410 4.874951 3.516312 28 C 13.065181 11.958828 11.054003 5.079759 2.596639 29 C 12.216096 10.946126 10.139619 4.228816 3.520029 30 C 10.846045 9.624318 8.787637 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345248 4.249981 3.708039 5.831786 13.223413 35 H 6.819035 5.675830 6.109613 7.846291 14.431933 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221612 8.922148 7.689553 3.348689 7.728853 38 H 11.177186 10.608862 9.457313 4.089598 5.640515 39 H 13.447105 12.675275 11.606792 5.838269 3.496379 40 H 12.713974 11.289620 10.589183 4.865102 3.502314 41 H 10.255450 8.880301 8.148335 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392152 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.876999 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550540 10.032903 8.143144 7.334172 8.308101 27 C 12.817067 11.356738 9.378825 8.593873 9.504045 28 C 13.086505 11.800916 9.638317 8.875975 9.655149 29 C 12.122818 10.992619 8.711863 7.961545 8.634237 30 C 10.779091 9.621234 7.369357 6.586028 7.302409 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687514 37 H 9.701004 7.926674 6.569237 5.719339 6.871108 38 H 11.522343 9.867812 8.189757 7.385173 8.449938 39 H 13.682599 12.140163 10.260376 9.483565 10.437552 40 H 12.512350 11.531959 9.160537 8.449953 8.999856 41 H 10.077618 9.080767 6.732663 5.969642 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612308 7.705743 8.076697 7.444526 6.350603 25 C 7.919042 8.924039 9.173558 8.481148 7.461416 26 C 9.048743 10.088817 10.430398 9.805599 8.779356 27 C 10.275358 11.253232 11.503362 10.835431 9.863218 28 C 10.512873 11.390699 11.470435 10.711317 9.816813 29 C 9.563076 10.378012 10.344477 9.516557 8.661262 30 C 8.235258 9.107334 9.142948 8.332718 7.410636 31 C 11.874681 12.704808 12.722643 11.944646 11.101133 32 H 5.080574 5.342143 5.606371 5.494553 5.187972 33 H 4.342705 5.493370 6.405758 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855636 7.743025 38 H 9.095116 10.202215 10.681316 10.143346 9.077811 39 H 11.158338 12.159853 12.469864 11.843457 10.861274 40 H 9.973820 10.692072 10.518524 9.628860 8.861472 41 H 7.565658 8.370773 8.294147 7.412834 6.527033 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248802 8.696740 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250810 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811928 14.033679 13.027208 11.697749 33 H 9.555844 10.908424 11.468522 10.769627 9.398359 34 H 9.038778 10.321382 10.698952 9.861154 8.512344 35 H 11.270730 12.297686 12.211102 11.068545 9.921856 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339651 9.488957 9.597129 8.568690 7.281099 43 H 7.718107 8.967581 9.323445 8.503240 7.176475 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088310 5.278542 3.877397 0.000000 35 H 13.419806 6.261018 7.391814 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263586 7.076418 10.179764 38 H 4.588183 12.562388 9.287641 8.956623 11.550614 39 H 2.678195 14.696083 11.626625 11.137064 13.265670 40 H 2.681361 13.367243 11.395949 10.372158 11.184397 41 H 4.606064 10.951512 8.968745 7.955449 9.059512 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516255 10.423530 8.900892 43 H 3.316839 6.057361 7.686097 9.792417 9.029857 41 42 43 41 H 0.000000 42 H 6.538371 0.000000 43 H 6.659983 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698625670 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000029 -0.000017 0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2355 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2877 80. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 3 cycles NFock= 3 Conv=0.62D-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 0.000000139 -0.000000086 -0.000000062 2 9 -0.000000552 0.000000231 0.000000239 3 9 -0.000000320 0.000000103 0.000000044 4 8 -0.000000156 0.000000078 -0.000000160 5 1 -0.000000100 0.000000112 -0.000000056 6 7 -0.000000511 0.000000419 -0.000000289 7 7 -0.000000426 0.000000438 -0.000000315 8 7 -0.000000361 0.000000221 -0.000000225 9 7 0.000000144 -0.000000128 0.000000197 10 7 0.000000858 -0.000000572 0.000000333 11 6 -0.000000540 0.000000356 -0.000000344 12 6 -0.000000298 0.000000218 -0.000000490 13 6 -0.000000228 0.000000197 -0.000000203 14 6 -0.000000133 0.000000065 -0.000000152 15 6 -0.000000267 0.000000293 0.000000099 16 6 -0.000000400 0.000000129 0.000000065 17 6 -0.000000536 0.000000117 0.000000135 18 6 -0.000000520 0.000000297 0.000000285 19 6 -0.000000359 0.000000120 0.000000349 20 6 -0.000000372 0.000000244 0.000000084 21 6 -0.000000042 0.000000057 -0.000000039 22 6 0.000000071 -0.000000092 -0.000000011 23 6 0.000000300 -0.000000046 -0.000000040 24 6 0.000000304 -0.000000272 -0.000000034 25 6 0.000000440 -0.000000304 0.000000066 26 6 0.000000590 -0.000000311 -0.000000068 27 6 0.000000706 -0.000000557 0.000000076 28 6 0.000000661 -0.000000432 0.000000180 29 6 0.000000525 -0.000000276 0.000000111 30 6 0.000000417 -0.000000357 0.000000140 31 6 0.000000719 -0.000000464 0.000000397 32 1 -0.000000655 0.000000473 -0.000000301 33 1 -0.000000264 0.000000305 -0.000000402 34 1 -0.000000340 0.000000168 0.000000036 35 1 -0.000000632 0.000000225 0.000000367 36 1 -0.000000070 0.000000086 0.000000029 37 1 0.000000414 -0.000000117 -0.000000168 38 1 0.000000593 -0.000000270 -0.000000005 39 1 0.000000787 -0.000000459 0.000000109 40 1 0.000000478 -0.000000358 0.000000317 41 1 0.000000281 -0.000000228 0.000000202 42 1 -0.000000219 0.000000215 -0.000000194 43 1 -0.000000123 0.000000161 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000039 Search for a local minimum. Step number 180 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 180 DE= -1.00D-11 DEPred=-2.17D-12 R= 4.61D+00 Trust test= 4.61D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.79075725D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005858 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91608 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26327 D8 0.00272 0.00000 0.00000 0.00000 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0.01040 D27 -3.08734 0.00000 0.00000 0.00001 0.00001 -3.08734 D28 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D29 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D30 1.12468 -0.00000 0.00000 -0.00001 -0.00001 1.12467 D31 -0.97824 -0.00000 0.00000 -0.00001 -0.00001 -0.97825 D32 -3.04393 -0.00000 0.00000 -0.00001 -0.00001 -3.04394 D33 -3.06661 0.00000 0.00000 -0.00000 -0.00000 -3.06662 D34 1.11366 -0.00000 0.00000 -0.00001 -0.00001 1.11365 D35 -0.95204 0.00000 0.00000 -0.00000 -0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 -0.00001 -0.00001 -0.98338 D37 -3.08629 -0.00000 0.00000 -0.00001 -0.00001 -3.08630 D38 1.13120 -0.00000 0.00000 -0.00001 -0.00001 1.13120 D39 -0.04854 0.00000 0.00000 0.00000 0.00000 -0.04854 D40 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D41 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 D42 -1.10063 0.00000 0.00000 0.00000 0.00000 -1.10062 D43 -2.18762 0.00000 0.00000 0.00000 0.00000 -2.18761 D44 1.01031 0.00000 0.00000 0.00000 0.00000 1.01031 D45 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0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 -0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00001 0.00001 -3.12658 D78 0.00509 0.00000 0.00000 0.00001 0.00001 0.00510 D79 -3.08457 0.00000 0.00000 0.00009 0.00009 -3.08448 D80 0.05681 0.00000 0.00000 0.00009 0.00009 0.05690 D81 0.06742 0.00000 0.00000 0.00009 0.00009 0.06751 D82 -3.07439 0.00000 0.00000 0.00009 0.00009 -3.07430 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13549 D94 -0.00423 -0.00000 0.00000 -0.00001 -0.00001 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.686188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176959 5.324021 7.730572 2 9 0 -0.344252 7.440189 1.384528 3 9 0 2.915371 10.184019 4.809393 4 8 0 2.686169 5.923227 5.016095 5 1 0 1.735392 5.738947 4.989463 6 7 0 5.236104 6.059159 1.637520 7 7 0 4.965889 8.136642 2.516513 8 7 0 4.761264 7.181180 3.467748 9 7 0 1.865139 7.709365 8.759097 10 7 0 -0.067844 9.174036 15.990755 11 6 0 5.245785 7.410709 1.445531 12 6 0 4.924324 5.954557 2.918379 13 6 0 4.394757 7.545808 4.820639 14 6 0 2.881724 7.326968 5.121202 15 6 0 1.988131 8.114312 4.089120 16 6 0 1.182030 7.417242 3.178967 17 6 0 0.432394 8.130362 2.249840 18 6 0 0.407849 9.530813 2.237800 19 6 0 1.238064 10.189730 3.119849 20 6 0 2.024351 9.510138 4.007809 21 6 0 2.527473 7.837072 6.468328 22 6 0 2.183972 7.111991 7.598932 23 6 0 1.745891 5.482404 9.372280 24 6 0 1.628200 6.826046 9.749668 25 6 0 1.266180 7.309284 11.096831 26 6 0 1.077632 6.425059 12.172573 27 6 0 0.734592 6.900030 13.431567 28 6 0 0.573810 8.280417 13.638680 29 6 0 0.762261 9.173451 12.570005 30 6 0 1.104822 8.688506 11.315124 31 6 0 0.219766 8.774267 14.936546 32 1 0 5.470919 7.871200 0.493525 33 1 0 4.804856 5.041971 3.483019 34 1 0 1.166290 6.335732 3.134643 35 1 0 -0.299536 10.040814 1.586728 36 1 0 2.528201 8.913196 6.597672 37 1 0 1.592134 4.604223 9.982731 38 1 0 1.201978 5.356313 12.037532 39 1 0 0.591853 6.210785 14.256220 40 1 0 0.638726 10.238790 12.729888 41 1 0 1.251081 9.371917 10.487385 42 1 0 4.648200 8.594776 4.955048 43 1 0 4.966098 6.936334 5.525252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148912 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967183 4.271956 0.000000 5 H 2.807280 4.496076 4.602547 0.968837 0.000000 6 N 6.857410 5.754270 5.697460 4.235023 4.857267 7 N 6.547929 5.473942 3.695088 4.042801 4.722344 8 N 5.319712 5.520252 3.771521 2.878514 3.681244 9 N 2.616288 7.703125 4.777767 4.227817 4.255528 10 N 9.385755 14.711373 11.616476 11.772659 11.665331 11 C 7.298883 5.590447 4.943444 4.638229 5.260903 12 C 5.576987 5.684865 5.049770 3.067692 3.808565 13 C 4.280499 5.854589 3.024709 2.364370 3.219545 14 C 3.364119 4.937861 2.874212 1.421189 1.962968 15 C 4.591465 3.634456 2.379549 2.479393 2.552813 16 C 5.107697 2.355859 3.649359 2.805273 2.529976 17 C 6.399803 1.352140 4.115093 4.195607 3.862927 18 C 7.141245 2.380008 3.650675 5.091595 4.869524 19 C 6.768709 3.615942 2.380746 4.888334 4.853067 20 C 5.604090 4.095921 1.374980 3.784253 3.907560 21 C 2.833999 5.852294 2.900119 2.407689 2.686367 22 C 1.792823 6.717027 4.213529 2.887283 2.982584 23 C 1.704732 8.485623 6.655284 4.478257 4.390331 24 C 2.575649 8.616455 6.110573 4.933669 4.883936 25 C 4.012791 9.845784 7.107447 6.396317 6.323454 26 C 4.706610 10.928593 8.468972 7.352170 7.245721 27 C 6.088150 12.107304 9.480626 8.693846 8.580142 28 C 6.798243 12.317185 9.330751 9.185171 9.089406 29 C 6.343469 11.372927 8.116910 8.445527 8.378987 30 C 5.031725 10.113103 6.916587 7.058696 7.007960 31 C 8.225623 13.629199 10.574163 10.612583 10.509746 32 H 8.349439 5.898802 5.523284 5.657126 6.222067 33 H 5.002709 6.055446 5.636495 2.759668 3.489521 34 H 4.813270 2.562121 4.546799 2.453580 2.029873 35 H 8.131911 2.608857 4.554306 6.134290 5.850265 36 H 3.780081 6.131689 2.227742 3.386185 3.645647 37 H 2.435641 9.258584 7.723244 5.253965 5.122582 38 H 4.416055 10.964482 8.859371 7.198944 7.078575 39 H 6.773699 12.964111 10.508467 9.478858 9.348963 40 H 7.177345 11.726704 8.241380 9.072965 9.020279 41 H 4.984249 9.441328 5.972351 6.624798 6.607585 42 H 4.950596 6.245499 2.355760 3.315187 4.079387 43 H 3.904137 6.752724 3.907095 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363682 0.000000 9 N 8.050058 6.983342 6.055154 0.000000 10 N 15.615687 14.421160 13.568989 7.627488 0.000000 11 C 1.365153 1.323753 2.092082 8.062642 15.585491 12 C 1.322403 2.219171 1.353883 6.822899 14.358754 13 C 3.612511 2.446278 1.448307 4.683712 12.138263 14 C 4.391639 3.432743 2.507556 3.796570 11.413097 15 C 4.558873 3.367586 2.991171 4.689114 12.124313 16 C 4.544884 3.908194 3.598617 5.629372 12.991937 17 C 5.266921 4.541336 4.596016 6.678354 13.789570 18 C 5.977019 4.774633 5.097624 6.925942 13.765804 19 C 5.936602 4.298356 4.646003 6.192460 12.976798 20 C 5.276636 3.572548 3.634061 5.083588 12.168864 21 C 5.816731 4.653220 3.797828 2.388015 9.959908 22 C 6.779557 5.883872 4.869692 1.343314 8.930028 23 C 8.505336 8.025889 6.844107 2.312913 7.792432 24 C 8.911343 8.073187 7.028849 1.348192 6.880465 25 C 10.334490 9.380523 8.392552 2.446184 5.404388 26 C 11.331995 10.549292 9.482343 3.731143 4.842262 27 C 12.651886 11.771639 10.750386 4.874950 3.516312 28 C 13.065176 11.958830 11.054001 5.079760 2.596639 29 C 12.216109 10.946148 10.139637 4.228819 3.520030 30 C 10.846058 9.624341 8.787656 2.840788 4.844834 31 C 14.470645 13.311253 12.437703 6.480907 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508768 33 H 2.150934 3.246083 2.139708 6.602569 14.044950 34 H 4.345257 4.249979 3.708043 5.831787 13.223414 35 H 6.819052 5.675832 6.109619 7.846295 14.431944 36 H 6.330985 4.816764 4.216974 2.561371 9.748718 37 H 9.221600 8.922141 7.689544 3.348688 7.728847 38 H 11.177138 10.608820 9.457264 4.089593 5.640516 39 H 13.447069 12.675245 11.606756 5.838267 3.496379 40 H 12.714001 11.289658 10.589217 4.865106 3.502314 41 H 10.255481 8.880344 8.148375 2.475506 5.662667 42 H 4.216750 2.501453 2.055017 4.795849 12.015134 43 H 3.994596 3.239328 2.082120 4.546567 11.826861 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302750 1.558043 0.000000 15 C 4.253931 3.828368 2.578791 1.575948 0.000000 16 C 4.418026 4.026428 3.610157 2.582516 1.401459 17 C 4.932905 5.035724 4.759310 3.858676 2.409051 18 C 5.341175 5.800977 5.148469 4.392152 2.816230 19 C 5.156367 5.618345 4.455078 3.860368 2.410280 20 C 4.620661 4.715809 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483391 2.455276 22 C 6.879554 5.545877 3.576964 2.583063 3.655376 23 C 8.876991 7.209591 5.656108 4.771183 5.907401 24 C 9.076753 7.634817 5.698001 4.821300 5.816440 25 C 10.440073 9.061147 7.016731 6.190188 7.090648 26 C 11.550517 10.032872 8.143115 7.334167 8.308116 27 C 12.817047 11.356711 9.378801 8.593870 9.504059 28 C 13.086505 11.800909 9.638315 8.875976 9.655153 29 C 12.122837 10.992631 8.711884 7.961550 8.634231 30 C 10.779109 9.621247 7.369380 6.586033 7.302401 31 C 14.461246 13.210601 11.012322 10.272374 11.010418 32 H 1.081227 3.138822 4.470785 5.330621 5.011708 33 H 3.155424 1.079770 2.868206 3.406360 4.211956 34 H 4.544332 3.783502 3.837950 2.805651 2.179403 35 H 6.139053 6.764577 6.222509 5.475206 3.899590 36 H 6.015587 5.294539 2.917469 2.195691 2.687512 37 H 9.700995 7.926661 6.569231 5.719339 6.871112 38 H 11.522300 9.867761 8.189705 7.385164 8.449961 39 H 13.682568 12.140123 10.260339 9.483560 10.437573 40 H 12.512383 11.531986 9.160575 8.449961 8.999842 41 H 10.077655 9.080800 6.732710 5.969651 6.562211 42 H 3.751777 3.345896 1.087489 2.180684 2.838422 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366955 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542374 5.719955 6.143862 5.516286 4.321198 23 C 6.512961 7.711427 8.311484 7.842812 6.713995 24 C 6.612313 7.705751 8.076705 7.444533 6.350608 25 C 7.919047 8.924047 9.173568 8.481156 7.461421 26 C 9.048772 10.088856 10.430437 9.805626 8.779371 27 C 10.275384 11.253268 11.503399 10.835458 9.863232 28 C 10.512878 11.390706 11.470444 10.711327 9.816820 29 C 9.563058 10.377988 10.344456 9.516547 8.661260 30 C 8.235237 9.107307 9.142924 8.332704 7.410632 31 C 11.874685 12.704815 12.722652 11.944656 11.101141 32 H 5.080575 5.342148 5.606379 5.494562 5.187980 33 H 4.342721 5.493388 6.405774 6.273222 5.288773 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967065 4.889670 4.887312 3.922913 2.705105 37 H 7.373769 8.577660 9.255148 8.855642 7.743029 38 H 9.095164 10.202280 10.681378 10.143387 9.077830 39 H 11.158377 12.159908 12.469918 11.843494 10.861294 40 H 9.973786 10.692026 10.518480 9.628835 8.861464 41 H 7.565613 8.370714 8.294091 7.412799 6.527018 42 H 4.068831 5.030591 5.122516 4.188181 2.935938 43 H 4.478337 5.719134 6.190015 5.501708 4.192967 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239712 1.400588 0.000000 25 C 4.826226 3.621680 2.557673 1.476288 0.000000 26 C 6.052622 4.755424 3.029325 2.516821 1.405214 27 C 7.251149 6.013756 4.417035 3.789510 2.429211 28 C 7.444951 6.358962 5.234961 4.283847 2.807752 29 C 6.490943 5.566188 4.981647 3.770207 2.428846 30 C 5.122529 4.178522 3.803249 2.488641 1.405682 31 C 8.826923 7.775722 6.642777 5.716901 4.240822 32 H 6.660578 7.865572 9.920406 10.076458 11.420406 33 H 4.680933 5.300448 6.650912 7.248789 8.696727 34 H 3.901320 4.644150 6.322358 6.649234 8.022108 35 H 6.056276 7.133892 9.250821 8.982454 10.017724 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943606 38 H 6.239162 4.873181 2.723107 2.752472 2.168671 39 H 8.187961 6.904093 5.071017 4.664931 3.412207 40 H 6.967262 6.204141 5.926428 4.637627 3.412122 41 H 4.487510 3.784272 4.076348 2.677294 2.150838 42 H 2.713229 3.906557 6.133693 5.936091 7.128257 43 H 2.765432 3.474367 5.223339 5.385111 6.698580 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418145 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460522 3.728992 32 H 12.561546 13.811911 14.033682 13.027228 11.697768 33 H 9.555808 10.908392 11.468510 10.769634 9.398368 34 H 9.038806 10.321406 10.698954 9.861133 8.512320 35 H 11.270776 12.297730 12.211113 11.068519 9.921827 36 H 6.274910 7.346563 7.334565 6.233381 4.932631 37 H 2.894057 4.230907 5.283687 5.316063 4.323669 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159941 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339622 9.488933 9.597132 8.568720 7.281131 43 H 7.718060 8.967540 9.323437 8.503264 7.176502 31 32 33 34 35 31 C 0.000000 32 H 15.394512 0.000000 33 H 12.889389 4.169563 0.000000 34 H 12.088311 5.278541 3.877415 0.000000 35 H 13.419816 6.261027 7.391831 4.274613 0.000000 36 H 8.653612 6.856088 5.465400 4.526664 5.863205 37 H 6.619135 10.759327 7.263570 7.076424 10.179774 38 H 4.588183 12.562349 9.287584 8.956672 11.550688 39 H 2.678195 14.696055 11.626580 11.137103 13.265735 40 H 2.681361 13.367278 11.395970 10.372121 11.184343 41 H 4.606064 10.951549 8.968773 7.955402 9.059445 42 H 10.921243 4.594084 3.848874 4.532201 6.157653 43 H 10.699445 5.142673 2.790219 4.529268 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633428 2.222627 0.000000 39 H 8.349002 4.673790 2.454578 0.000000 40 H 6.552205 6.340678 4.963384 4.307750 0.000000 41 H 4.119628 4.806443 4.304699 4.963008 2.480980 42 H 2.700740 7.109264 8.516200 10.423491 8.900943 43 H 3.316837 6.057350 7.686017 9.792357 9.029903 41 42 43 41 H 0.000000 42 H 6.538434 0.000000 43 H 6.660044 1.782308 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): 0.3101728 0.0577594 0.0546123 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 2787.1695275087 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000082 0.000047 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.95D-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 0.000000152 0.000000011 -0.000000152 2 9 -0.000000516 0.000000261 0.000000286 3 9 -0.000000214 0.000000247 0.000000133 4 8 0.000000000 0.000000234 -0.000000117 5 1 -0.000000299 0.000000057 -0.000000074 6 7 -0.000000418 0.000000401 -0.000000600 7 7 -0.000000527 0.000000201 -0.000000139 8 7 -0.000000265 0.000000370 -0.000000376 9 7 0.000000209 -0.000000054 -0.000000100 10 7 0.000000872 -0.000000618 0.000000223 11 6 -0.000000534 0.000000400 -0.000000274 12 6 -0.000000456 0.000000474 -0.000000161 13 6 -0.000000168 0.000000163 -0.000000270 14 6 -0.000000223 0.000000138 -0.000000123 15 6 -0.000000327 -0.000000207 0.000000001 16 6 -0.000000376 0.000000239 0.000000053 17 6 -0.000000369 0.000000468 0.000000344 18 6 -0.000000517 0.000000031 0.000000317 19 6 -0.000000744 0.000000213 -0.000000065 20 6 -0.000000297 0.000000132 0.000000208 21 6 -0.000000045 0.000000045 -0.000000016 22 6 0.000000083 -0.000000071 0.000000011 23 6 0.000000333 -0.000000246 -0.000000159 24 6 0.000000327 -0.000000132 0.000000060 25 6 0.000000415 -0.000000220 0.000000063 26 6 0.000000537 -0.000000317 0.000000156 27 6 0.000000645 -0.000000321 0.000000084 28 6 0.000000656 -0.000000480 0.000000148 29 6 0.000000527 -0.000000420 0.000000317 30 6 0.000000400 -0.000000232 0.000000177 31 6 0.000000778 -0.000000475 0.000000321 32 1 -0.000000642 0.000000454 -0.000000340 33 1 -0.000000263 0.000000203 -0.000000409 34 1 -0.000000331 0.000000190 0.000000017 35 1 -0.000000544 0.000000208 0.000000435 36 1 -0.000000088 0.000000016 0.000000074 37 1 0.000000388 -0.000000264 -0.000000059 38 1 0.000000560 -0.000000381 -0.000000052 39 1 0.000000758 -0.000000474 0.000000075 40 1 0.000000520 -0.000000360 0.000000304 41 1 0.000000332 -0.000000216 0.000000184 42 1 -0.000000243 0.000000182 -0.000000177 43 1 -0.000000089 0.000000147 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000060 Search for a local minimum. Step number 181 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 181 DE= 7.28D-12 DEPred=-1.69D-11 R=-4.32D-01 Trust test=-4.32D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.31372370D-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: 0.39183 0.60817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003570 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 3.38795 -0.00000 -0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.59834 0.00000 -0.00000 0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 -0.00000 0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 -0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 -0.00000 0.00000 2.65635 R38 2.62416 -0.00000 -0.00000 0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 -0.00000 0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 -0.00000 0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 -0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 -0.00000 0.00000 -0.00000 2.62342 R45 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90174 0.00000 -0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 -0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 -0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 0.00000 -0.00000 2.10967 A7 2.26219 0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 -0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 -0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 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0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.574842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176972 5.324020 7.730575 2 9 0 -0.344252 7.440158 1.384533 3 9 0 2.915353 10.184018 4.809390 4 8 0 2.686183 5.923225 5.016099 5 1 0 1.735407 5.738938 4.989466 6 7 0 5.236107 6.059181 1.637513 7 7 0 4.965885 8.136661 2.516512 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865142 7.709363 8.759098 10 7 0 -0.067843 9.174042 15.990754 11 6 0 5.245781 7.410732 1.445528 12 6 0 4.924330 5.954574 2.918373 13 6 0 4.394759 7.545818 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182032 7.417225 3.178970 17 6 0 0.432389 8.130339 2.249844 18 6 0 0.407833 9.530789 2.237802 19 6 0 1.238043 10.189714 3.119848 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183979 7.111989 7.598934 23 6 0 1.745901 5.482403 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077569 6.425055 12.172560 27 6 0 0.734529 6.900028 13.431553 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762323 9.173458 12.570018 30 6 0 1.104883 8.688511 11.315137 31 6 0 0.219766 8.774272 14.936545 32 1 0 5.470911 7.871226 0.493523 33 1 0 4.804866 5.041986 3.483011 34 1 0 1.166301 6.335715 3.134647 35 1 0 -0.299557 10.040784 1.586730 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592151 4.604222 9.982735 38 1 0 1.201861 5.356305 12.037508 39 1 0 0.591740 6.210780 14.256195 40 1 0 0.638837 10.238801 12.729911 41 1 0 1.251190 9.371925 10.487410 42 1 0 4.648195 8.594787 4.955048 43 1 0 4.966106 6.936346 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697455 4.235026 4.857267 7 N 6.547934 5.473942 3.695084 4.042805 4.722347 8 N 5.319718 5.520249 3.771519 2.878517 3.681245 9 N 2.616287 7.703123 4.777766 4.227817 4.255529 10 N 9.385756 14.711371 11.616471 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576995 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649359 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833999 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213529 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933669 4.883936 25 C 4.012791 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928565 8.468974 7.352169 7.245712 27 C 6.088151 12.107278 9.480626 8.693845 8.580135 28 C 6.798244 12.317182 9.330748 9.185171 9.089407 29 C 6.343470 11.372947 8.116903 8.445528 8.378997 30 C 5.031726 10.113124 6.916581 7.058696 7.007971 31 C 8.225624 13.629197 10.574159 10.612583 10.509748 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227742 3.386186 3.645649 37 H 2.435641 9.258578 7.723244 5.253965 5.122581 38 H 4.416056 10.964433 8.859377 7.198943 7.078557 39 H 6.773700 12.964071 10.508469 9.478858 9.348950 40 H 7.177346 11.726742 8.241370 9.072966 9.020295 41 H 4.984249 9.441373 5.972340 6.624800 6.607605 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612512 2.446278 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689113 12.124311 16 C 4.544876 3.908194 3.598613 5.629371 12.991936 17 C 5.266911 4.541336 4.596013 6.678352 13.789567 18 C 5.977009 4.774632 5.097620 6.925940 13.765799 19 C 5.936593 4.298354 4.646000 6.192457 12.976792 20 C 5.276629 3.572546 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404389 26 C 11.332013 10.549305 9.482360 3.731144 4.842262 27 C 12.651901 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946134 10.139626 4.228817 3.520030 30 C 10.846050 9.624327 8.787644 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345250 4.249980 3.708040 5.831786 13.223414 35 H 6.819040 5.675831 6.109615 7.846293 14.431938 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689549 3.348689 7.728851 38 H 11.177167 10.608846 9.457294 4.089596 5.640516 39 H 13.447091 12.675263 11.606778 5.838269 3.496379 40 H 12.713985 11.289634 10.589196 4.865104 3.502314 41 H 10.255462 8.880318 8.148350 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860368 2.410280 20 C 4.620656 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483391 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655376 23 C 8.876996 7.209599 5.656112 4.771184 5.907399 24 C 9.076756 7.634823 5.698005 4.821300 5.816438 25 C 10.440076 9.061152 7.016734 6.190188 7.090646 26 C 11.550531 10.032891 8.143133 7.334170 8.308107 27 C 12.817059 11.356728 9.378816 8.593872 9.504051 28 C 13.086505 11.800913 9.638316 8.875975 9.655151 29 C 12.122825 10.992624 8.711871 7.961547 8.634235 30 C 10.779098 9.621239 7.369366 6.586030 7.302406 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079771 2.868206 3.406358 4.211949 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522326 9.867792 8.189736 7.385169 8.449947 39 H 13.682587 12.140148 10.260362 9.483563 10.437561 40 H 12.512363 11.531970 9.160552 8.449956 8.999851 41 H 10.077632 9.080780 6.732681 5.969646 6.562224 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542373 5.719954 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705747 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048755 10.088832 10.430414 9.805610 8.779362 27 C 10.275369 11.253247 11.503377 10.835442 9.863223 28 C 10.512876 11.390702 11.470439 10.711321 9.816816 29 C 9.563069 10.378003 10.344469 9.516554 8.661262 30 C 8.235250 9.107324 9.142939 8.332713 7.410634 31 C 11.874683 12.704812 12.722647 11.944651 11.101136 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373765 8.577655 9.255142 8.855638 7.743026 38 H 9.095135 10.202241 10.681340 10.143362 9.077818 39 H 11.158354 12.159875 12.469885 11.843472 10.861282 40 H 9.973807 10.692055 10.518507 9.628850 8.861469 41 H 7.565641 8.370750 8.294125 7.412821 6.527027 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076461 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644150 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250815 8.982449 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133695 5.936093 7.128257 43 H 2.765434 3.474372 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460522 3.728992 32 H 12.561559 13.811921 14.033680 13.027216 11.697756 33 H 9.555830 10.908412 11.468517 10.769630 9.398363 34 H 9.038790 10.321392 10.698954 9.861146 8.512335 35 H 11.270748 12.297703 12.211107 11.068535 9.921845 36 H 6.274913 7.346565 7.334563 6.233375 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339639 9.488948 9.597130 8.568701 7.281111 43 H 7.718089 8.967565 9.323442 8.503250 7.176486 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088312 5.278541 3.877403 0.000000 35 H 13.419811 6.261021 7.391820 4.274613 0.000000 36 H 8.653609 6.856085 5.465400 4.526667 5.863208 37 H 6.619138 10.759333 7.263580 7.076421 10.179768 38 H 4.588183 12.562373 9.287619 8.956642 11.550643 39 H 2.678195 14.696072 11.626608 11.137080 13.265696 40 H 2.681361 13.367257 11.395958 10.372145 11.184377 41 H 4.606064 10.951526 8.968756 7.955431 9.059486 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516233 10.423515 8.900912 43 H 3.316839 6.057357 7.686066 9.792393 9.029875 41 42 43 41 H 0.000000 42 H 6.538396 0.000000 43 H 6.660007 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697186783 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000050 -0.000029 0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1995. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2129 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.95D-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 0.000000147 -0.000000021 -0.000000110 2 9 -0.000000574 0.000000207 0.000000209 3 9 -0.000000375 0.000000073 0.000000004 4 8 -0.000000167 0.000000108 -0.000000145 5 1 -0.000000101 0.000000108 -0.000000064 6 7 -0.000000491 0.000000346 -0.000000334 7 7 -0.000000449 0.000000389 -0.000000273 8 7 -0.000000322 0.000000215 -0.000000307 9 7 0.000000189 -0.000000188 0.000000022 10 7 0.000000858 -0.000000582 0.000000312 11 6 -0.000000547 0.000000441 -0.000000305 12 6 -0.000000350 0.000000282 -0.000000378 13 6 -0.000000196 0.000000201 -0.000000183 14 6 -0.000000201 0.000000083 -0.000000020 15 6 -0.000000263 0.000000250 0.000000074 16 6 -0.000000363 0.000000153 0.000000098 17 6 -0.000000531 0.000000080 0.000000175 18 6 -0.000000578 0.000000154 0.000000206 19 6 -0.000000339 0.000000419 0.000000380 20 6 -0.000000249 0.000000127 0.000000195 21 6 -0.000000078 0.000000045 0.000000051 22 6 0.000000101 -0.000000000 -0.000000073 23 6 0.000000318 -0.000000127 -0.000000105 24 6 0.000000313 -0.000000125 -0.000000016 25 6 0.000000429 -0.000000261 0.000000075 26 6 0.000000572 -0.000000313 0.000000033 27 6 0.000000683 -0.000000414 0.000000105 28 6 0.000000658 -0.000000423 0.000000172 29 6 0.000000512 -0.000000369 0.000000217 30 6 0.000000395 -0.000000293 0.000000184 31 6 0.000000769 -0.000000517 0.000000254 32 1 -0.000000648 0.000000471 -0.000000329 33 1 -0.000000259 0.000000305 -0.000000425 34 1 -0.000000340 0.000000168 0.000000025 35 1 -0.000000657 0.000000262 0.000000337 36 1 -0.000000068 -0.000000020 0.000000026 37 1 0.000000402 -0.000000187 -0.000000113 38 1 0.000000585 -0.000000314 -0.000000024 39 1 0.000000782 -0.000000457 0.000000079 40 1 0.000000497 -0.000000393 0.000000302 41 1 0.000000296 -0.000000240 0.000000206 42 1 -0.000000231 0.000000182 -0.000000200 43 1 -0.000000127 0.000000177 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000031 Search for a local minimum. Step number 182 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 182 DE= -1.32D-11 DEPred=-2.57D-11 R= 5.12D-01 Trust test= 5.12D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.41469155D-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: 0.79437 0.20563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000751 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 0.00000 2.57698 R10 2.50153 -0.00000 -0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 -0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 0.00000 -0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 -0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 -0.00000 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0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 -0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 -0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 -0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 -0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 -0.00000 0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 -0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 -0.00000 0.00000 0.00000 1.83184 A22 1.94659 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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=-1.654365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324020 7.730575 2 9 0 -0.344250 7.440163 1.384530 3 9 0 2.915355 10.184018 4.809391 4 8 0 2.686179 5.923225 5.016099 5 1 0 1.735403 5.738940 4.989465 6 7 0 5.236105 6.059177 1.637514 7 7 0 4.965886 8.136657 2.516514 8 7 0 4.761265 7.181192 3.467747 9 7 0 1.865141 7.709364 8.759098 10 7 0 -0.067842 9.174040 15.990755 11 6 0 5.245782 7.410728 1.445529 12 6 0 4.924327 5.954571 2.918374 13 6 0 4.394758 7.545816 4.820639 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089121 16 6 0 1.182032 7.417228 3.178968 17 6 0 0.432391 8.130343 2.249842 18 6 0 0.407837 9.530793 2.237800 19 6 0 1.238047 10.189717 3.119847 20 6 0 2.024340 9.510130 4.007808 21 6 0 2.527475 7.837072 6.468329 22 6 0 2.183977 7.111990 7.598934 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077582 6.425056 12.172562 27 6 0 0.734543 6.900028 13.431556 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762310 9.173457 12.570016 30 6 0 1.104871 8.688510 11.315135 31 6 0 0.219767 8.774271 14.936546 32 1 0 5.470914 7.871222 0.493524 33 1 0 4.804862 5.041983 3.483012 34 1 0 1.166299 6.335718 3.134645 35 1 0 -0.299551 10.040789 1.586727 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592148 4.604222 9.982734 38 1 0 1.201886 5.356307 12.037513 39 1 0 0.591764 6.210781 14.256200 40 1 0 0.638814 10.238798 12.729907 41 1 0 1.251167 9.371923 10.487405 42 1 0 4.648195 8.594785 4.955049 43 1 0 4.966104 6.936343 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754258 5.697455 4.235025 4.857267 7 N 6.547933 5.473942 3.695085 4.042805 4.722347 8 N 5.319716 5.520248 3.771519 2.878517 3.681244 9 N 2.616287 7.703124 4.777766 4.227816 4.255530 10 N 9.385755 14.711374 11.616472 11.772659 11.665332 11 C 7.298888 5.590443 4.943440 4.638233 5.260905 12 C 5.576993 5.684854 5.049766 3.067693 3.808563 13 C 4.280501 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552811 16 C 5.107694 2.355859 3.649359 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862924 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717026 4.213528 2.887283 2.982585 23 C 1.704732 8.485619 6.655283 4.478257 4.390331 24 C 2.575649 8.616453 6.110572 4.933668 4.883936 25 C 4.012791 9.845782 7.107445 6.396316 6.323455 26 C 4.706611 10.928572 8.468973 7.352169 7.245714 27 C 6.088151 12.107286 9.480625 8.693845 8.580137 28 C 6.798243 12.317185 9.330748 9.185170 9.089407 29 C 6.343470 11.372945 8.116904 8.445527 8.378995 30 C 5.031726 10.113122 6.916582 7.058696 7.007970 31 C 8.225624 13.629200 10.574159 10.612582 10.509748 32 H 8.349444 5.898800 5.523279 5.657130 6.222070 33 H 5.002715 6.055431 5.636492 2.759667 3.489517 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258581 7.723243 5.253964 5.122582 38 H 4.416055 10.964444 8.859375 7.198943 7.078561 39 H 6.773700 12.964081 10.508468 9.478857 9.348953 40 H 7.177345 11.726736 8.241372 9.072965 9.020292 41 H 4.984250 9.441366 5.972342 6.624799 6.607602 42 H 4.950597 6.245500 2.355762 3.315187 4.079386 43 H 3.904142 6.752721 3.907098 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421156 13.568989 7.627488 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446278 1.448307 4.683713 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689113 12.124312 16 C 4.544876 3.908194 3.598613 5.629372 12.991938 17 C 5.266910 4.541336 4.596012 6.678354 13.789569 18 C 5.977009 4.774632 5.097620 6.925941 13.765802 19 C 5.936593 4.298354 4.646000 6.192458 12.976795 20 C 5.276629 3.572546 3.634058 5.083587 12.168861 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505342 8.025892 6.844111 2.312913 7.792434 24 C 8.911347 8.073188 7.028852 1.348192 6.880465 25 C 10.334493 9.380523 8.392554 2.446184 5.404389 26 C 11.332009 10.549302 9.482356 3.731144 4.842262 27 C 12.651897 11.771647 10.750397 4.874950 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216103 10.946137 10.139628 4.228818 3.520029 30 C 10.846051 9.624330 8.787647 2.840786 4.844834 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345250 4.249980 3.708040 5.831787 13.223416 35 H 6.819040 5.675830 6.109614 7.846295 14.431942 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922144 7.689548 3.348689 7.728849 38 H 11.177161 10.608840 9.457287 4.089596 5.640516 39 H 13.447086 12.675259 11.606773 5.838268 3.496379 40 H 12.713988 11.289639 10.589200 4.865105 3.502314 41 H 10.255466 8.880323 8.148355 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239327 2.082120 4.546571 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578790 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860368 2.410280 20 C 4.620656 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879555 5.545879 3.576965 2.583063 3.655376 23 C 8.876995 7.209596 5.656110 4.771183 5.907400 24 C 9.076755 7.634821 5.698003 4.821300 5.816438 25 C 10.440075 9.061151 7.016733 6.190188 7.090647 26 C 11.550527 10.032886 8.143128 7.334169 8.308109 27 C 12.817056 11.356724 9.378812 8.593871 9.504053 28 C 13.086504 11.800912 9.638316 8.875975 9.655152 29 C 12.122827 10.992625 8.711873 7.961548 8.634235 30 C 10.779100 9.621241 7.369368 6.586031 7.302406 31 C 14.461245 13.210603 11.012321 10.272373 11.010417 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687514 37 H 9.700999 7.926667 6.569233 5.719338 6.871110 38 H 11.522320 9.867785 8.189729 7.385167 8.449950 39 H 13.682582 12.140142 10.260356 9.483562 10.437563 40 H 12.512366 11.531973 9.160556 8.449957 8.999850 41 H 10.077637 9.080784 6.732687 5.969647 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719955 6.143862 5.516285 4.321197 23 C 6.512958 7.711423 8.311480 7.842809 6.713992 24 C 6.612312 7.705749 8.076702 7.444531 6.350606 25 C 7.919046 8.924045 9.173565 8.481153 7.461419 26 C 9.048759 10.088838 10.430420 9.805614 8.779364 27 C 10.275373 11.253253 11.503383 10.835446 9.863226 28 C 10.512877 11.390704 11.470442 10.711324 9.816817 29 C 9.563068 10.378002 10.344468 9.516554 8.661262 30 C 8.235249 9.107323 9.142938 8.332712 7.410635 31 C 11.874685 12.704814 12.722651 11.944653 11.101138 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342710 5.493376 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373766 8.577656 9.255144 8.855640 7.743027 38 H 9.095142 10.202250 10.681349 10.143368 9.077821 39 H 11.158360 12.159883 12.469894 11.843478 10.861285 40 H 9.973804 10.692051 10.518504 9.628849 8.861469 41 H 7.565637 8.370745 8.294120 7.412818 6.527026 42 H 4.068832 5.030592 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239712 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420406 33 H 4.680933 5.300451 6.650919 7.248795 8.696733 34 H 3.901321 4.644150 6.322357 6.649234 8.022108 35 H 6.056277 7.133891 9.250817 8.982451 10.017721 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765434 3.474370 5.223344 5.385116 6.698585 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561556 13.811918 14.033680 13.027218 11.697758 33 H 9.555825 10.908408 11.468516 10.769630 9.398364 34 H 9.038794 10.321396 10.698955 9.861145 8.512333 35 H 11.270756 12.297711 12.211111 11.068534 9.921844 36 H 6.274912 7.346564 7.334564 6.233377 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339635 9.488943 9.597129 8.568704 7.281115 43 H 7.718082 8.967559 9.323440 8.503252 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088313 5.278542 3.877402 0.000000 35 H 13.419815 6.261021 7.391819 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526667 5.863208 37 H 6.619137 10.759332 7.263577 7.076422 10.179771 38 H 4.588183 12.562367 9.287611 8.956649 11.550655 39 H 2.678195 14.696068 11.626602 11.137086 13.265706 40 H 2.681361 13.367261 11.395960 10.372141 11.184373 41 H 4.606064 10.951531 8.968760 7.955427 9.059480 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699448 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222622 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109264 8.516225 10.423509 8.900918 43 H 3.316839 6.057354 7.686055 9.792385 9.029880 41 42 43 41 H 0.000000 42 H 6.538403 0.000000 43 H 6.660015 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697432748 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3219 1094. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2029 759. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000167 -0.000000056 -0.000000177 2 9 -0.000000531 0.000000254 0.000000265 3 9 -0.000000259 0.000000171 0.000000093 4 8 -0.000000136 0.000000137 -0.000000142 5 1 -0.000000142 0.000000083 -0.000000060 6 7 -0.000000474 0.000000403 -0.000000439 7 7 -0.000000462 0.000000274 -0.000000230 8 7 -0.000000337 0.000000314 -0.000000261 9 7 0.000000194 -0.000000064 -0.000000023 10 7 0.000000857 -0.000000577 0.000000322 11 6 -0.000000538 0.000000409 -0.000000324 12 6 -0.000000347 0.000000352 -0.000000352 13 6 -0.000000218 0.000000174 -0.000000257 14 6 -0.000000151 0.000000180 -0.000000085 15 6 -0.000000347 0.000000106 0.000000003 16 6 -0.000000353 0.000000227 0.000000105 17 6 -0.000000446 0.000000282 0.000000226 18 6 -0.000000498 0.000000221 0.000000337 19 6 -0.000000533 0.000000057 0.000000150 20 6 -0.000000401 0.000000140 0.000000092 21 6 -0.000000043 0.000000027 -0.000000069 22 6 0.000000079 -0.000000024 -0.000000027 23 6 0.000000310 -0.000000211 -0.000000061 24 6 0.000000297 -0.000000166 0.000000054 25 6 0.000000425 -0.000000252 0.000000084 26 6 0.000000547 -0.000000346 0.000000093 27 6 0.000000658 -0.000000342 0.000000129 28 6 0.000000643 -0.000000419 0.000000233 29 6 0.000000509 -0.000000399 0.000000294 30 6 0.000000408 -0.000000244 0.000000177 31 6 0.000000793 -0.000000551 0.000000162 32 1 -0.000000652 0.000000458 -0.000000309 33 1 -0.000000265 0.000000255 -0.000000399 34 1 -0.000000337 0.000000196 0.000000029 35 1 -0.000000577 0.000000201 0.000000417 36 1 -0.000000073 0.000000026 0.000000043 37 1 0.000000393 -0.000000230 -0.000000081 38 1 0.000000579 -0.000000343 -0.000000041 39 1 0.000000774 -0.000000463 0.000000064 40 1 0.000000510 -0.000000381 0.000000294 41 1 0.000000314 -0.000000224 0.000000175 42 1 -0.000000224 0.000000179 -0.000000189 43 1 -0.000000114 0.000000165 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000025 Search for a local minimum. Step number 183 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 183 DE= -4.55D-13 DEPred=-1.65D-12 R= 2.75D-01 Trust test= 2.75D-01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.50827974D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002890 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 -0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31261 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18762 0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 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0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00004 -0.00004 -3.08457 D80 0.05685 -0.00000 0.00000 -0.00004 -0.00004 0.05681 D81 0.06747 -0.00000 0.00000 -0.00005 -0.00005 0.06742 D82 -3.07434 -0.00000 0.00000 -0.00005 -0.00005 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.154321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176981 5.324019 7.730578 2 9 0 -0.344252 7.440139 1.384537 3 9 0 2.915342 10.184018 4.809389 4 8 0 2.686192 5.923224 5.016102 5 1 0 1.735416 5.738933 4.989468 6 7 0 5.236108 6.059194 1.637509 7 7 0 4.965881 8.136671 2.516511 8 7 0 4.761267 7.181204 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174046 15.990752 11 6 0 5.245779 7.410745 1.445525 12 6 0 4.924333 5.954584 2.918369 13 6 0 4.394761 7.545824 4.820637 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182033 7.417215 3.178972 17 6 0 0.432386 8.130324 2.249846 18 6 0 0.407823 9.530774 2.237803 19 6 0 1.238030 10.189704 3.119849 20 6 0 2.024329 9.510124 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372285 24 6 0 1.628205 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077531 6.425053 12.172551 27 6 0 0.734491 6.900027 13.431544 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762360 9.173462 12.570026 30 6 0 1.104920 8.688514 11.315146 31 6 0 0.219766 8.774275 14.936544 32 1 0 5.470906 7.871241 0.493521 33 1 0 4.804874 5.041995 3.483006 34 1 0 1.166307 6.335706 3.134650 35 1 0 -0.299570 10.040766 1.586731 36 1 0 2.528198 8.913195 6.597673 37 1 0 1.592162 4.604220 9.982738 38 1 0 1.201791 5.356300 12.037493 39 1 0 0.591671 6.210777 14.256179 40 1 0 0.638903 10.238807 12.729925 41 1 0 1.251255 9.371929 10.487424 42 1 0 4.648193 8.594795 4.955047 43 1 0 4.966111 6.936354 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857422 5.754253 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576999 5.684849 5.049764 3.067694 3.808563 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115092 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928547 8.468975 7.352169 7.245706 27 C 6.088152 12.107262 9.480626 8.693845 8.580130 28 C 6.798244 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372958 8.116899 8.445528 8.379002 30 C 5.031726 10.113137 6.916577 7.058697 7.007978 31 C 8.225625 13.629194 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002722 6.055425 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227742 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964403 8.859380 7.198943 7.078546 39 H 6.773701 12.964045 10.508470 9.478857 9.348942 40 H 7.177346 11.726763 8.241363 9.072966 9.020304 41 H 4.984250 9.441399 5.972333 6.624800 6.607616 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544872 3.908194 3.598612 5.629369 12.991934 17 C 5.266905 4.541336 4.596011 6.678351 13.789564 18 C 5.977003 4.774631 5.097618 6.925938 13.765795 19 C 5.936588 4.298352 4.645998 6.192456 12.976788 20 C 5.276625 3.572544 3.634057 5.083585 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332023 10.549314 9.482371 3.731145 4.842262 27 C 12.651910 11.771656 10.750409 4.874951 3.516312 28 C 13.065181 11.958828 11.054003 5.079759 2.596639 29 C 12.216097 10.946126 10.139620 4.228817 3.520029 30 C 10.846045 9.624319 8.787637 2.840785 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345247 4.249981 3.708039 5.831786 13.223414 35 H 6.819034 5.675830 6.109613 7.846291 14.431934 36 H 6.330981 4.816759 4.216971 2.561369 9.748714 37 H 9.221612 8.922148 7.689553 3.348689 7.728853 38 H 11.177185 10.608862 9.457312 4.089598 5.640515 39 H 13.447104 12.675275 11.606791 5.838269 3.496379 40 H 12.713975 11.289620 10.589184 4.865102 3.502314 41 H 10.255451 8.880302 8.148336 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.876999 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550540 10.032902 8.143144 7.334172 8.308101 27 C 12.817066 11.356738 9.378825 8.593873 9.504046 28 C 13.086505 11.800916 9.638317 8.875975 9.655149 29 C 12.122818 10.992619 8.711864 7.961546 8.634237 30 C 10.779091 9.621234 7.369358 6.586028 7.302409 31 C 14.461245 13.210607 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687515 37 H 9.701004 7.926673 6.569237 5.719339 6.871108 38 H 11.522342 9.867811 8.189755 7.385172 8.449939 39 H 13.682598 12.140162 10.260375 9.483565 10.437553 40 H 12.512350 11.531960 9.160538 8.449953 8.999856 41 H 10.077619 9.080768 6.732664 5.969642 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512954 7.711418 8.311475 7.842805 6.713990 24 C 6.612308 7.705744 8.076697 7.444526 6.350604 25 C 7.919042 8.924039 9.173559 8.481148 7.461416 26 C 9.048744 10.088818 10.430399 9.805600 8.779357 27 C 10.275359 11.253234 11.503364 10.835432 9.863218 28 C 10.512874 11.390699 11.470435 10.711318 9.816813 29 C 9.563076 10.378012 10.344476 9.516557 8.661262 30 C 8.235257 9.107334 9.142947 8.332718 7.410636 31 C 11.874681 12.704809 12.722644 11.944647 11.101133 32 H 5.080573 5.342143 5.606370 5.494553 5.187972 33 H 4.342705 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855636 7.743025 38 H 9.095117 10.202217 10.681318 10.143348 9.077811 39 H 11.158339 12.159855 12.469865 11.843458 10.861275 40 H 9.973819 10.692072 10.518523 9.628859 8.861472 41 H 7.565657 8.370772 8.294146 7.412834 6.527033 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650927 7.248802 8.696740 34 H 3.901322 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811927 14.033679 13.027209 11.697749 33 H 9.555843 10.908424 11.468522 10.769627 9.398360 34 H 9.038779 10.321383 10.698953 9.861154 8.512343 35 H 11.270731 12.297687 12.211103 11.068544 9.921856 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339650 9.488957 9.597129 8.568690 7.281100 43 H 7.718106 8.967580 9.323445 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088311 5.278542 3.877396 0.000000 35 H 13.419806 6.261017 7.391814 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263585 7.076419 10.179764 38 H 4.588183 12.562388 9.287640 8.956624 11.550616 39 H 2.678195 14.696083 11.626624 11.137066 13.265671 40 H 2.681361 13.367244 11.395950 10.372158 11.184396 41 H 4.606064 10.951513 8.968746 7.955449 9.059511 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790221 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516254 10.423529 8.900893 43 H 3.316839 6.057361 7.686095 9.792415 9.029858 41 42 43 41 H 0.000000 42 H 6.538373 0.000000 43 H 6.659985 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698543875 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000040 -0.000023 0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3396 2724. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2862 2614. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000160 -0.000000060 -0.000000147 2 9 -0.000000538 0.000000236 0.000000248 3 9 -0.000000242 0.000000158 0.000000121 4 8 -0.000000222 0.000000087 -0.000000160 5 1 -0.000000043 0.000000111 -0.000000057 6 7 -0.000000492 0.000000365 -0.000000353 7 7 -0.000000434 0.000000334 -0.000000248 8 7 -0.000000355 0.000000267 -0.000000289 9 7 0.000000185 -0.000000140 0.000000035 10 7 0.000000861 -0.000000574 0.000000329 11 6 -0.000000549 0.000000446 -0.000000333 12 6 -0.000000323 0.000000275 -0.000000379 13 6 -0.000000209 0.000000183 -0.000000236 14 6 -0.000000145 0.000000127 -0.000000046 15 6 -0.000000280 0.000000196 0.000000077 16 6 -0.000000392 0.000000178 0.000000062 17 6 -0.000000512 0.000000137 0.000000168 18 6 -0.000000544 0.000000221 0.000000261 19 6 -0.000000398 0.000000220 0.000000302 20 6 -0.000000424 0.000000128 0.000000053 21 6 -0.000000067 0.000000010 -0.000000001 22 6 0.000000086 0.000000005 -0.000000041 23 6 0.000000307 -0.000000151 -0.000000049 24 6 0.000000304 -0.000000150 -0.000000026 25 6 0.000000427 -0.000000275 0.000000090 26 6 0.000000567 -0.000000354 0.000000026 27 6 0.000000680 -0.000000433 0.000000125 28 6 0.000000654 -0.000000416 0.000000211 29 6 0.000000513 -0.000000342 0.000000205 30 6 0.000000407 -0.000000270 0.000000163 31 6 0.000000755 -0.000000522 0.000000254 32 1 -0.000000652 0.000000468 -0.000000313 33 1 -0.000000263 0.000000297 -0.000000410 34 1 -0.000000338 0.000000195 0.000000045 35 1 -0.000000621 0.000000222 0.000000381 36 1 -0.000000066 0.000000026 0.000000022 37 1 0.000000401 -0.000000180 -0.000000117 38 1 0.000000591 -0.000000302 -0.000000027 39 1 0.000000784 -0.000000458 0.000000074 40 1 0.000000497 -0.000000386 0.000000298 41 1 0.000000295 -0.000000240 0.000000195 42 1 -0.000000221 0.000000180 -0.000000198 43 1 -0.000000140 0.000000183 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000017 Search for a local minimum. Step number 184 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 184 DE= 9.09D-13 DEPred=-4.15D-12 R=-2.19D-01 Trust test=-2.19D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.41253763D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002437 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07439 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.961864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176972 5.324020 7.730575 2 9 0 -0.344253 7.440161 1.384534 3 9 0 2.915355 10.184018 4.809391 4 8 0 2.686182 5.923225 5.016099 5 1 0 1.735406 5.738939 4.989466 6 7 0 5.236107 6.059178 1.637514 7 7 0 4.965884 8.136658 2.516512 8 7 0 4.761266 7.181194 3.467745 9 7 0 1.865142 7.709363 8.759097 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410729 1.445527 12 6 0 4.924330 5.954572 2.918373 13 6 0 4.394759 7.545817 4.820637 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417227 3.178970 17 6 0 0.432389 8.130341 2.249845 18 6 0 0.407833 9.530791 2.237803 19 6 0 1.238044 10.189716 3.119849 20 6 0 2.024338 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745901 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077574 6.425056 12.172560 27 6 0 0.734534 6.900028 13.431553 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762317 9.173457 12.570017 30 6 0 1.104878 8.688511 11.315136 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871223 0.493522 33 1 0 4.804867 5.041985 3.483012 34 1 0 1.166300 6.335717 3.134648 35 1 0 -0.299556 10.040787 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592150 4.604222 9.982735 38 1 0 1.201870 5.356306 12.037510 39 1 0 0.591748 6.210781 14.256196 40 1 0 0.638827 10.238800 12.729909 41 1 0 1.251181 9.371924 10.487407 42 1 0 4.648196 8.594787 4.955047 43 1 0 4.966106 6.936346 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754261 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695085 4.042804 4.722346 8 N 5.319717 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943440 4.638232 5.260904 12 C 5.576994 5.684857 5.049767 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928566 8.468973 7.352169 7.245712 27 C 6.088151 12.107279 9.480626 8.693845 8.580135 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372943 8.116903 8.445528 8.378996 30 C 5.031726 10.113121 6.916581 7.058696 7.007970 31 C 8.225624 13.629195 10.574159 10.612583 10.509747 32 H 8.349444 5.898800 5.523279 5.657129 6.222069 33 H 5.002716 6.055435 5.636493 2.759667 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964435 8.859376 7.198943 7.078558 39 H 6.773700 12.964072 10.508468 9.478858 9.348951 40 H 7.177346 11.726737 8.241370 9.072966 9.020293 41 H 4.984250 9.441368 5.972340 6.624799 6.607603 42 H 4.950598 6.245500 2.355761 3.315187 4.079386 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124310 16 C 4.544878 3.908194 3.598614 5.629370 12.991935 17 C 5.266913 4.541336 4.596014 6.678352 13.789565 18 C 5.977012 4.774632 5.097621 6.925939 13.765797 19 C 5.936595 4.298354 4.646001 6.192457 12.976791 20 C 5.276630 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404389 26 C 11.332011 10.549304 9.482359 3.731145 4.842262 27 C 12.651900 11.771649 10.750400 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946136 10.139627 4.228818 3.520029 30 C 10.846051 9.624329 8.787646 2.840786 4.844834 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345252 4.249980 3.708041 5.831785 13.223413 35 H 6.819043 5.675831 6.109616 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221607 8.922145 7.689549 3.348689 7.728850 38 H 11.177165 10.608844 9.457292 4.089596 5.640516 39 H 13.447089 12.675262 11.606776 5.838269 3.496379 40 H 12.713986 11.289637 10.589198 4.865104 3.502314 41 H 10.255464 8.880320 8.148353 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156363 5.618339 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656112 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816437 25 C 10.440075 9.061152 7.016734 6.190188 7.090645 26 C 11.550530 10.032889 8.143132 7.334170 8.308107 27 C 12.817058 11.356726 9.378815 8.593872 9.504051 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122826 10.992624 8.711873 7.961548 8.634234 30 C 10.779099 9.621240 7.369368 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837950 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522324 9.867790 8.189734 7.385169 8.449948 39 H 13.682585 12.140146 10.260360 9.483563 10.437561 40 H 12.512365 11.531971 9.160554 8.449956 8.999849 41 H 10.077634 9.080782 6.732684 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048756 10.088833 10.430415 9.805610 8.779362 27 C 10.275369 11.253247 11.503377 10.835442 9.863223 28 C 10.512875 11.390701 11.470438 10.711321 9.816815 29 C 9.563067 10.378001 10.344466 9.516552 8.661261 30 C 8.235248 9.107322 9.142936 8.332711 7.410633 31 C 11.874682 12.704810 12.722646 11.944650 11.101136 32 H 5.080574 5.342145 5.606375 5.494558 5.187976 33 H 4.342713 5.493379 6.405766 6.273216 5.288769 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095136 10.202243 10.681342 10.143364 9.077819 39 H 11.158355 12.159876 12.469887 11.843473 10.861282 40 H 9.973804 10.692051 10.518503 9.628848 8.861468 41 H 7.565638 8.370746 8.294121 7.412818 6.527026 42 H 4.068832 5.030592 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248796 8.696734 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133889 9.250814 8.982448 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474371 5.223347 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027217 11.697758 33 H 9.555828 10.908410 11.468516 10.769630 9.398363 34 H 9.038790 10.321392 10.698952 9.861144 8.512333 35 H 11.270749 12.297704 12.211106 11.068532 9.921842 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894057 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339639 9.488947 9.597130 8.568703 7.281114 43 H 7.718087 8.967563 9.323442 8.503251 7.176487 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088310 5.278541 3.877406 0.000000 35 H 13.419809 6.261022 7.391822 4.274613 0.000000 36 H 8.653610 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263579 7.076420 10.179768 38 H 4.588183 12.562371 9.287616 8.956644 11.550646 39 H 2.678195 14.696071 11.626605 11.137081 13.265697 40 H 2.681361 13.367259 11.395958 10.372141 11.184372 41 H 4.606064 10.951528 8.968758 7.955428 9.059481 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516231 10.423514 8.900915 43 H 3.316838 6.057357 7.686062 9.792391 9.029877 41 42 43 41 H 0.000000 42 H 6.538399 0.000000 43 H 6.660010 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697341145 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000034 0.000020 -0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2165 1868. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2503 1748. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 0.000000147 -0.000000033 -0.000000120 2 9 -0.000000575 0.000000211 0.000000215 3 9 -0.000000314 0.000000142 0.000000049 4 8 -0.000000065 0.000000154 -0.000000137 5 1 -0.000000216 0.000000076 -0.000000065 6 7 -0.000000461 0.000000430 -0.000000451 7 7 -0.000000479 0.000000316 -0.000000238 8 7 -0.000000311 0.000000306 -0.000000283 9 7 0.000000177 -0.000000100 0.000000036 10 7 0.000000859 -0.000000587 0.000000296 11 6 -0.000000535 0.000000357 -0.000000307 12 6 -0.000000375 0.000000345 -0.000000349 13 6 -0.000000209 0.000000195 -0.000000219 14 6 -0.000000203 0.000000149 -0.000000111 15 6 -0.000000312 0.000000107 0.000000020 16 6 -0.000000320 0.000000175 0.000000141 17 6 -0.000000454 0.000000285 0.000000241 18 6 -0.000000515 0.000000223 0.000000305 19 6 -0.000000512 0.000000155 0.000000187 20 6 -0.000000310 0.000000155 0.000000157 21 6 -0.000000036 0.000000045 -0.000000050 22 6 0.000000082 -0.000000064 -0.000000010 23 6 0.000000315 -0.000000157 -0.000000093 24 6 0.000000316 -0.000000188 0.000000040 25 6 0.000000425 -0.000000252 0.000000061 26 6 0.000000559 -0.000000319 0.000000048 27 6 0.000000665 -0.000000401 0.000000082 28 6 0.000000649 -0.000000438 0.000000190 29 6 0.000000528 -0.000000375 0.000000242 30 6 0.000000412 -0.000000292 0.000000160 31 6 0.000000771 -0.000000499 0.000000285 32 1 -0.000000651 0.000000458 -0.000000311 33 1 -0.000000265 0.000000251 -0.000000404 34 1 -0.000000342 0.000000170 0.000000015 35 1 -0.000000599 0.000000222 0.000000387 36 1 -0.000000077 0.000000025 0.000000054 37 1 0.000000400 -0.000000194 -0.000000109 38 1 0.000000574 -0.000000330 -0.000000034 39 1 0.000000771 -0.000000472 0.000000087 40 1 0.000000504 -0.000000360 0.000000306 41 1 0.000000311 -0.000000224 0.000000193 42 1 -0.000000233 0.000000186 -0.000000187 43 1 -0.000000097 0.000000150 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000017 Search for a local minimum. Step number 185 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 185 DE= 1.64D-11 DEPred=-2.96D-12 R=-5.53D+00 Trust test=-5.53D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.59973307D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003202 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 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-0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00005 -0.00005 -3.08458 D80 0.05685 -0.00000 0.00000 -0.00005 -0.00005 0.05680 D81 0.06746 -0.00000 0.00000 -0.00005 -0.00005 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00005 -0.00005 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.014189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730579 2 9 0 -0.344253 7.440133 1.384538 3 9 0 2.915338 10.184018 4.809388 4 8 0 2.686195 5.923224 5.016103 5 1 0 1.735420 5.738931 4.989469 6 7 0 5.236110 6.059198 1.637508 7 7 0 4.965880 8.136675 2.516511 8 7 0 4.761267 7.181208 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174048 15.990752 11 6 0 5.245778 7.410749 1.445525 12 6 0 4.924335 5.954588 2.918368 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417212 3.178973 17 6 0 0.432384 8.130320 2.249847 18 6 0 0.407819 9.530769 2.237804 19 6 0 1.238026 10.189701 3.119849 20 6 0 2.024325 9.510122 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077518 6.425052 12.172548 27 6 0 0.734478 6.900027 13.431541 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762373 9.173463 12.570029 30 6 0 1.104934 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871246 0.493520 33 1 0 4.804876 5.041998 3.483005 34 1 0 1.166309 6.335702 3.134651 35 1 0 -0.299575 10.040759 1.586732 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592166 4.604220 9.982739 38 1 0 1.201766 5.356298 12.037488 39 1 0 0.591647 6.210776 14.256174 40 1 0 0.638927 10.238809 12.729930 41 1 0 1.251279 9.371931 10.487429 42 1 0 4.648191 8.594797 4.955047 43 1 0 4.966113 6.936357 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754252 5.697451 4.235028 4.857267 7 N 6.547937 5.473943 3.695081 4.042807 4.722348 8 N 5.319722 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298894 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684848 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928540 8.468975 7.352169 7.245704 27 C 6.088152 12.107256 9.480626 8.693845 8.580128 28 C 6.798245 12.317178 9.330744 9.185171 9.089408 29 C 6.343471 11.372962 8.116897 8.445528 8.379004 30 C 5.031726 10.113141 6.916575 7.058697 7.007980 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002723 6.055423 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122581 38 H 4.416057 10.964392 8.859381 7.198943 7.078543 39 H 6.773701 12.964036 10.508470 9.478857 9.348940 40 H 7.177346 11.726771 8.241361 9.072966 9.020307 41 H 4.984250 9.441409 5.972330 6.624800 6.607620 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544871 3.908195 3.598612 5.629369 12.991934 17 C 5.266904 4.541336 4.596010 6.678350 13.789563 18 C 5.977002 4.774631 5.097618 6.925937 13.765794 19 C 5.936587 4.298352 4.645998 6.192455 12.976787 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028857 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332026 10.549316 9.482374 3.731146 4.842262 27 C 12.651913 11.771658 10.750412 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946123 10.139617 4.228816 3.520029 30 C 10.846043 9.624316 8.787635 2.840784 4.844834 31 C 14.470650 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602577 14.044962 34 H 4.345246 4.249981 3.708039 5.831786 13.223414 35 H 6.819033 5.675830 6.109612 7.846290 14.431933 36 H 6.330981 4.816758 4.216971 2.561369 9.748713 37 H 9.221614 8.922149 7.689554 3.348689 7.728854 38 H 11.177190 10.608867 9.457319 4.089599 5.640515 39 H 13.447109 12.675278 11.606796 5.838270 3.496379 40 H 12.713971 11.289615 10.589180 4.865102 3.502314 41 H 10.255447 8.880296 8.148330 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932897 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656116 4.771184 5.907397 24 C 9.076758 7.634828 5.698007 4.821300 5.816436 25 C 10.440077 9.061157 7.016736 6.190188 7.090644 26 C 11.550543 10.032906 8.143147 7.334172 8.308099 27 C 12.817069 11.356741 9.378828 8.593873 9.504044 28 C 13.086505 11.800917 9.638317 8.875975 9.655148 29 C 12.122816 10.992617 8.711861 7.961545 8.634238 30 C 10.779089 9.621232 7.369355 6.586027 7.302410 31 C 14.461244 13.210608 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544330 3.783488 3.837949 2.805651 2.179403 35 H 6.139042 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926675 6.569238 5.719339 6.871107 38 H 11.522347 9.867818 8.189762 7.385174 8.449936 39 H 13.682602 12.140167 10.260380 9.483566 10.437550 40 H 12.512346 11.531957 9.160533 8.449952 8.999857 41 H 10.077614 9.080764 6.732658 5.969641 6.562234 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711416 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088812 10.430394 9.805596 8.779355 27 C 10.275356 11.253229 11.503359 10.835429 9.863216 28 C 10.512873 11.390698 11.470434 10.711316 9.816812 29 C 9.563078 10.378015 10.344479 9.516558 8.661263 30 C 8.235260 9.107337 9.142951 8.332719 7.410636 31 C 11.874681 12.704808 12.722642 11.944645 11.101133 32 H 5.080573 5.342143 5.606370 5.494552 5.187972 33 H 4.342703 5.493368 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577650 9.255138 8.855635 7.743024 38 H 9.095111 10.202208 10.681309 10.143342 9.077809 39 H 11.158334 12.159848 12.469858 11.843453 10.861272 40 H 9.973823 10.692078 10.518528 9.628862 8.861473 41 H 7.565663 8.370779 8.294153 7.412838 6.527035 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300455 6.650929 7.248804 8.696741 34 H 3.901322 4.644149 6.322352 6.649230 8.022105 35 H 6.056276 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474375 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561570 13.811929 14.033679 13.027206 11.697746 33 H 9.555847 10.908427 11.468523 10.769626 9.398358 34 H 9.038775 10.321380 10.698952 9.861156 8.512346 35 H 11.270725 12.297681 12.211101 11.068548 9.921860 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488960 9.597128 8.568686 7.281095 43 H 7.718112 8.967585 9.323446 8.503238 7.176472 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088311 5.278542 3.877395 0.000000 35 H 13.419805 6.261017 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263587 7.076418 10.179763 38 H 4.588183 12.562393 9.287646 8.956618 11.550606 39 H 2.678195 14.696086 11.626630 11.137060 13.265663 40 H 2.681361 13.367239 11.395947 10.372163 11.184403 41 H 4.606064 10.951508 8.968742 7.955455 9.059520 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516261 10.423534 8.900887 43 H 3.316839 6.057362 7.686105 9.792423 9.029852 41 42 43 41 H 0.000000 42 H 6.538364 0.000000 43 H 6.659977 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698837330 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000045 -0.000026 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3016 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1780 1235. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.56D-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 0.000000160 -0.000000067 -0.000000141 2 9 -0.000000530 0.000000248 0.000000261 3 9 -0.000000284 0.000000122 0.000000079 4 8 -0.000000230 0.000000074 -0.000000160 5 1 -0.000000032 0.000000119 -0.000000056 6 7 -0.000000509 0.000000352 -0.000000302 7 7 -0.000000426 0.000000372 -0.000000272 8 7 -0.000000363 0.000000229 -0.000000279 9 7 0.000000181 -0.000000144 0.000000053 10 7 0.000000859 -0.000000571 0.000000337 11 6 -0.000000548 0.000000453 -0.000000336 12 6 -0.000000306 0.000000250 -0.000000412 13 6 -0.000000209 0.000000186 -0.000000223 14 6 -0.000000134 0.000000097 -0.000000048 15 6 -0.000000289 0.000000268 0.000000073 16 6 -0.000000410 0.000000177 0.000000046 17 6 -0.000000521 0.000000086 0.000000151 18 6 -0.000000545 0.000000223 0.000000260 19 6 -0.000000354 0.000000208 0.000000349 20 6 -0.000000398 0.000000163 0.000000072 21 6 -0.000000066 0.000000022 0.000000002 22 6 0.000000088 0.000000002 -0.000000055 23 6 0.000000305 -0.000000133 -0.000000045 24 6 0.000000296 -0.000000163 -0.000000026 25 6 0.000000432 -0.000000280 0.000000092 26 6 0.000000570 -0.000000339 0.000000017 27 6 0.000000688 -0.000000448 0.000000125 28 6 0.000000658 -0.000000416 0.000000200 29 6 0.000000508 -0.000000335 0.000000192 30 6 0.000000403 -0.000000284 0.000000173 31 6 0.000000753 -0.000000521 0.000000256 32 1 -0.000000651 0.000000474 -0.000000319 33 1 -0.000000262 0.000000312 -0.000000413 34 1 -0.000000338 0.000000193 0.000000043 35 1 -0.000000632 0.000000229 0.000000371 36 1 -0.000000065 0.000000031 0.000000017 37 1 0.000000402 -0.000000181 -0.000000118 38 1 0.000000592 -0.000000299 -0.000000021 39 1 0.000000785 -0.000000452 0.000000077 40 1 0.000000494 -0.000000391 0.000000302 41 1 0.000000292 -0.000000237 0.000000195 42 1 -0.000000219 0.000000187 -0.000000200 43 1 -0.000000143 0.000000183 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000023 Search for a local minimum. Step number 186 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 186 DE= 1.55D-11 DEPred=-5.01D-12 R=-3.08D+00 Trust test=-3.08D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.27611306D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003815 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39158 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 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0.00000 0.00006 0.00006 0.06747 D82 -3.07440 0.00000 0.00000 0.00006 0.00006 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.178204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324020 7.730574 2 9 0 -0.344253 7.440166 1.384533 3 9 0 2.915358 10.184019 4.809391 4 8 0 2.686180 5.923226 5.016098 5 1 0 1.735404 5.738940 4.989465 6 7 0 5.236107 6.059174 1.637515 7 7 0 4.965885 8.136655 2.516511 8 7 0 4.761266 7.181191 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174040 15.990753 11 6 0 5.245781 7.410724 1.445528 12 6 0 4.924329 5.954569 2.918375 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417230 3.178970 17 6 0 0.432389 8.130345 2.249844 18 6 0 0.407836 9.530795 2.237803 19 6 0 1.238048 10.189719 3.119849 20 6 0 2.024341 9.510131 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077585 6.425056 12.172563 27 6 0 0.734545 6.900029 13.431556 28 6 0 0.573809 8.280419 13.638679 29 6 0 0.762307 9.173456 12.570014 30 6 0 1.104868 8.688510 11.315134 31 6 0 0.219765 8.774270 14.936544 32 1 0 5.470912 7.871217 0.493522 33 1 0 4.804866 5.041982 3.483014 34 1 0 1.166297 6.335720 3.134647 35 1 0 -0.299553 10.040792 1.586731 36 1 0 2.528201 8.913196 6.597672 37 1 0 1.592148 4.604222 9.982734 38 1 0 1.201891 5.356307 12.037514 39 1 0 0.591767 6.210781 14.256201 40 1 0 0.638808 10.238798 12.729905 41 1 0 1.251162 9.371923 10.487403 42 1 0 4.648197 8.594785 4.955046 43 1 0 4.966105 6.936344 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857415 5.754264 5.697457 4.235024 4.857267 7 N 6.547932 5.473942 3.695085 4.042803 4.722345 8 N 5.319716 5.520251 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616472 11.772659 11.665331 11 C 7.298887 5.590445 4.943441 4.638231 5.260903 12 C 5.576992 5.684860 5.049767 3.067693 3.808564 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928570 8.468973 7.352169 7.245714 27 C 6.088151 12.107283 9.480626 8.693845 8.580136 28 C 6.798244 12.317181 9.330748 9.185171 9.089406 29 C 6.343470 11.372939 8.116905 8.445527 8.378994 30 C 5.031726 10.113117 6.916582 7.058696 7.007968 31 C 8.225624 13.629195 10.574160 10.612583 10.509747 32 H 8.349443 5.898801 5.523280 5.657128 6.222068 33 H 5.002714 6.055439 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723243 5.253965 5.122581 38 H 4.416056 10.964443 8.859375 7.198943 7.078561 39 H 6.773700 12.964079 10.508468 9.478858 9.348953 40 H 7.177345 11.726730 8.241372 9.072965 9.020291 41 H 4.984249 9.441360 5.972342 6.624799 6.607600 42 H 4.950598 6.245499 2.355761 3.315187 4.079386 43 H 3.904142 6.752722 3.907096 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627488 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991170 4.689112 12.124310 16 C 4.544880 3.908194 3.598615 5.629370 12.991935 17 C 5.266915 4.541336 4.596015 6.678352 13.789566 18 C 5.977014 4.774632 5.097622 6.925939 13.765798 19 C 5.936597 4.298355 4.646002 6.192457 12.976792 20 C 5.276632 3.572547 3.634060 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505341 8.025892 6.844111 2.312913 7.792434 24 C 8.911346 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404389 26 C 11.332008 10.549302 9.482356 3.731144 4.842262 27 C 12.651897 11.771647 10.750397 4.874951 3.516312 28 C 13.065178 11.958830 11.054002 5.079760 2.596639 29 C 12.216103 10.946139 10.139629 4.228818 3.520029 30 C 10.846052 9.624331 8.787648 2.840786 4.844834 31 C 14.470647 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508766 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345254 4.249979 3.708042 5.831785 13.223412 35 H 6.819046 5.675832 6.109617 7.846292 14.431937 36 H 6.330983 4.816762 4.216972 2.561370 9.748716 37 H 9.221605 8.922144 7.689548 3.348689 7.728849 38 H 11.177159 10.608839 9.457287 4.089596 5.640516 39 H 13.447085 12.675259 11.606772 5.838268 3.496379 40 H 12.713989 11.289641 10.589202 4.865105 3.502314 41 H 10.255467 8.880325 8.148357 2.475503 5.662667 42 H 4.216749 2.501452 2.055017 4.795849 12.015133 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026424 3.610157 2.582516 1.401459 17 C 4.932902 5.035719 4.759310 3.858676 2.409051 18 C 5.341172 5.800973 5.148469 4.392152 2.816230 19 C 5.156364 5.618341 4.455079 3.860368 2.410280 20 C 4.620658 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876994 7.209596 5.656111 4.771183 5.907399 24 C 9.076755 7.634821 5.698004 4.821300 5.816438 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550527 10.032886 8.143129 7.334169 8.308108 27 C 12.817056 11.356723 9.378812 8.593871 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122829 10.992625 8.711875 7.961548 8.634233 30 C 10.779101 9.621241 7.369370 6.586031 7.302404 31 C 14.461246 13.210603 11.012323 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544332 3.783498 3.837950 2.805651 2.179403 35 H 6.139049 6.764572 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926666 6.569234 5.719339 6.871110 38 H 11.522320 9.867784 8.189729 7.385168 8.449950 39 H 13.682582 12.140141 10.260356 9.483563 10.437563 40 H 12.512368 11.531974 9.160558 8.449957 8.999848 41 H 10.077638 9.080785 6.732689 5.969647 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711422 8.311479 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048758 10.088837 10.430418 9.805613 8.779364 27 C 10.275371 11.253251 11.503381 10.835445 9.863225 28 C 10.512875 11.390701 11.470438 10.711321 9.816816 29 C 9.563065 10.377998 10.344464 9.516551 8.661261 30 C 8.235245 9.107318 9.142933 8.332710 7.410633 31 C 11.874682 12.704811 12.722647 11.944650 11.101137 32 H 5.080575 5.342146 5.606376 5.494559 5.187977 33 H 4.342716 5.493382 6.405768 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889671 4.887313 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095141 10.202249 10.681348 10.143368 9.077821 39 H 11.158358 12.159882 12.469892 11.843477 10.861284 40 H 9.973800 10.692046 10.518499 9.628845 8.861467 41 H 7.565633 8.370740 8.294115 7.412814 6.527024 42 H 4.068832 5.030592 5.122517 4.188183 2.935939 43 H 4.478336 5.719133 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122527 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920409 10.076460 11.420407 33 H 4.680933 5.300450 6.650918 7.248795 8.696732 34 H 3.901320 4.644149 6.322355 6.649232 8.022105 35 H 6.056276 7.133890 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071018 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076349 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474370 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811919 14.033681 13.027220 11.697760 33 H 9.555824 10.908406 11.468515 10.769630 9.398364 34 H 9.038792 10.321394 10.698952 9.861141 8.512330 35 H 11.270753 12.297708 12.211106 11.068529 9.921839 36 H 6.274913 7.346564 7.334564 6.233377 4.932627 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339636 9.488945 9.597131 8.568707 7.281118 43 H 7.718082 8.967559 9.323441 8.503253 7.176490 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088310 5.278541 3.877409 0.000000 35 H 13.419809 6.261024 7.391825 4.274613 0.000000 36 H 8.653610 6.856086 5.465400 4.526666 5.863207 37 H 6.619137 10.759331 7.263576 7.076420 10.179768 38 H 4.588183 12.562367 9.287609 8.956648 11.550653 39 H 2.678195 14.696068 11.626600 11.137084 13.265704 40 H 2.681361 13.367263 11.395960 10.372137 11.184366 41 H 4.606064 10.951532 8.968760 7.955423 9.059474 42 H 10.921242 4.594084 3.848874 4.532201 6.157654 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119620 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516226 10.423510 8.900921 43 H 3.316838 6.057355 7.686054 9.792385 9.029882 41 42 43 41 H 0.000000 42 H 6.538406 0.000000 43 H 6.660017 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1696948064 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000053 0.000031 -0.000018 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2943 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2611 1225. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000144 -0.000000026 -0.000000115 2 9 -0.000000561 0.000000223 0.000000232 3 9 -0.000000275 0.000000184 0.000000082 4 8 -0.000000027 0.000000184 -0.000000129 5 1 -0.000000260 0.000000065 -0.000000068 6 7 -0.000000442 0.000000443 -0.000000517 7 7 -0.000000494 0.000000276 -0.000000216 8 7 -0.000000299 0.000000340 -0.000000285 9 7 0.000000181 -0.000000076 0.000000015 10 7 0.000000864 -0.000000598 0.000000269 11 6 -0.000000533 0.000000344 -0.000000299 12 6 -0.000000399 0.000000393 -0.000000310 13 6 -0.000000203 0.000000185 -0.000000237 14 6 -0.000000211 0.000000156 -0.000000138 15 6 -0.000000312 -0.000000015 0.000000015 16 6 -0.000000324 0.000000187 0.000000130 17 6 -0.000000428 0.000000379 0.000000273 18 6 -0.000000507 0.000000182 0.000000323 19 6 -0.000000616 0.000000145 0.000000073 20 6 -0.000000308 0.000000151 0.000000173 21 6 -0.000000033 0.000000045 -0.000000053 22 6 0.000000077 -0.000000081 0.000000011 23 6 0.000000319 -0.000000180 -0.000000114 24 6 0.000000324 -0.000000190 0.000000048 25 6 0.000000422 -0.000000246 0.000000055 26 6 0.000000555 -0.000000320 0.000000067 27 6 0.000000660 -0.000000399 0.000000075 28 6 0.000000649 -0.000000453 0.000000180 29 6 0.000000532 -0.000000374 0.000000251 30 6 0.000000414 -0.000000284 0.000000152 31 6 0.000000765 -0.000000478 0.000000330 32 1 -0.000000650 0.000000452 -0.000000310 33 1 -0.000000267 0.000000226 -0.000000398 34 1 -0.000000339 0.000000173 0.000000014 35 1 -0.000000570 0.000000210 0.000000410 36 1 -0.000000082 0.000000035 0.000000064 37 1 0.000000398 -0.000000204 -0.000000103 38 1 0.000000570 -0.000000342 -0.000000038 39 1 0.000000767 -0.000000475 0.000000089 40 1 0.000000506 -0.000000350 0.000000308 41 1 0.000000317 -0.000000219 0.000000188 42 1 -0.000000235 0.000000189 -0.000000181 43 1 -0.000000089 0.000000143 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000031 Search for a local minimum. Step number 187 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 187 DE= 3.64D-12 DEPred=-7.18D-12 R=-5.07D-01 Trust test=-5.07D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.25628784D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004969 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.12342 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87742 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 -0.00000 0.00000 -0.00000 -0.00000 3.05657 D55 0.05696 0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 0.00000 0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D63 -3.11849 0.00000 0.00000 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-0.00008 0.06739 D82 -3.07434 -0.00000 0.00000 -0.00008 -0.00008 -3.07442 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.216518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176988 5.324018 7.730580 2 9 0 -0.344253 7.440123 1.384539 3 9 0 2.915332 10.184018 4.809387 4 8 0 2.686199 5.923223 5.016104 5 1 0 1.735425 5.738928 4.989470 6 7 0 5.236111 6.059205 1.637505 7 7 0 4.965879 8.136681 2.516511 8 7 0 4.761268 7.181212 3.467742 9 7 0 1.865146 7.709361 8.759099 10 7 0 -0.067843 9.174050 15.990751 11 6 0 5.245777 7.410756 1.445524 12 6 0 4.924337 5.954593 2.918366 13 6 0 4.394762 7.545830 4.820636 14 6 0 2.881733 7.326967 5.121206 15 6 0 1.988125 8.114293 4.089124 16 6 0 1.182033 7.417206 3.178974 17 6 0 0.432383 8.130312 2.249848 18 6 0 0.407813 9.530762 2.237804 19 6 0 1.238019 10.189696 3.119849 20 6 0 2.024321 9.510119 4.007809 21 6 0 2.527480 7.837070 6.468331 22 6 0 2.183987 7.111988 7.598936 23 6 0 1.745912 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077497 6.425051 12.172544 27 6 0 0.734457 6.900026 13.431536 28 6 0 0.573810 8.280424 13.638678 29 6 0 0.762393 9.173466 12.570033 30 6 0 1.104954 8.688517 11.315153 31 6 0 0.219766 8.774278 14.936543 32 1 0 5.470902 7.871254 0.493519 33 1 0 4.804880 5.042003 3.483002 34 1 0 1.166313 6.335697 3.134652 35 1 0 -0.299582 10.040749 1.586732 36 1 0 2.528196 8.913194 6.597673 37 1 0 1.592172 4.604219 9.982740 38 1 0 1.201728 5.356295 12.037480 39 1 0 0.591611 6.210775 14.256166 40 1 0 0.638963 10.238813 12.729937 41 1 0 1.251314 9.371933 10.487437 42 1 0 4.648190 8.594801 4.955047 43 1 0 4.966116 6.936362 5.525243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148901 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496070 4.602546 0.968838 0.000000 6 N 6.857426 5.754249 5.697450 4.235028 4.857267 7 N 6.547939 5.473943 3.695080 4.042809 4.722349 8 N 5.319724 5.520245 3.771516 2.878519 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616465 11.772659 11.665334 11 C 7.298896 5.590440 4.943434 4.638236 5.260907 12 C 5.577003 5.684845 5.049762 3.067694 3.808562 13 C 4.280507 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107689 2.355859 3.649358 2.805272 2.529972 17 C 6.399793 1.352140 4.115092 4.195605 3.862922 18 C 7.141236 2.380008 3.650675 5.091594 4.869519 19 C 6.768702 3.615941 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485609 6.655283 4.478257 4.390329 24 C 2.575649 8.616444 6.110571 4.933669 4.883935 25 C 4.012792 9.845773 7.107444 6.396317 6.323454 26 C 4.706612 10.928531 8.468975 7.352169 7.245701 27 C 6.088152 12.107248 9.480626 8.693845 8.580126 28 C 6.798245 12.317177 9.330743 9.185171 9.089408 29 C 6.343471 11.372968 8.116895 8.445528 8.379007 30 C 5.031727 10.113148 6.916573 7.058697 7.007983 31 C 8.225625 13.629192 10.574154 10.612583 10.509749 32 H 8.349451 5.898798 5.523272 5.657134 6.222072 33 H 5.002726 6.055419 5.636489 2.759666 3.489514 34 H 4.813264 2.562120 4.546799 2.453579 2.029870 35 H 8.131901 2.608857 4.554305 6.134289 5.850260 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258571 7.723243 5.253964 5.122580 38 H 4.416057 10.964376 8.859383 7.198943 7.078537 39 H 6.773701 12.964023 10.508471 9.478857 9.348936 40 H 7.177346 11.726783 8.241357 9.072966 9.020312 41 H 4.984250 9.441423 5.972327 6.624801 6.607627 42 H 4.950600 6.245502 2.355764 3.315187 4.079387 43 H 3.904151 6.752719 3.907101 2.546309 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050063 6.983341 6.055157 0.000000 10 N 15.615692 14.421153 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822904 14.358761 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391637 3.432745 2.507556 3.796570 11.413095 15 C 4.558862 3.367585 2.991166 4.689111 12.124307 16 C 4.544869 3.908195 3.598611 5.629369 12.991933 17 C 5.266901 4.541336 4.596009 6.678350 13.789562 18 C 5.976999 4.774631 5.097616 6.925937 13.765792 19 C 5.936584 4.298351 4.645997 6.192454 12.976785 20 C 5.276622 3.572543 3.634055 5.083584 12.168854 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779563 5.883874 4.869696 1.343314 8.930028 23 C 8.505352 8.025898 6.844119 2.312913 7.792436 24 C 8.911354 8.073192 7.028858 1.348192 6.880465 25 C 10.334500 9.380525 8.392559 2.446184 5.404389 26 C 11.332032 10.549321 9.482380 3.731146 4.842262 27 C 12.651918 11.771662 10.750417 4.874951 3.516312 28 C 13.065183 11.958827 11.054004 5.079759 2.596639 29 C 12.216092 10.946119 10.139614 4.228816 3.520029 30 C 10.846041 9.624311 8.787631 2.840783 4.844834 31 C 14.470651 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602578 14.044965 34 H 4.345244 4.249982 3.708038 5.831786 13.223414 35 H 6.819029 5.675829 6.109611 7.846289 14.431931 36 H 6.330980 4.816757 4.216970 2.561369 9.748712 37 H 9.221617 8.922150 7.689555 3.348689 7.728855 38 H 11.177200 10.608875 9.457328 4.089600 5.640515 39 H 13.447116 12.675285 11.606803 5.838270 3.496379 40 H 12.713966 11.289608 10.589173 4.865101 3.502314 41 H 10.255441 8.880288 8.148322 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546577 11.826870 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253925 3.828357 2.578790 1.575948 0.000000 16 C 4.418020 4.026411 3.610155 2.582516 1.401459 17 C 4.932896 5.035705 4.759309 3.858676 2.409051 18 C 5.341163 5.800959 5.148469 4.392152 2.816230 19 C 5.156355 5.618330 4.455079 3.860368 2.410280 20 C 4.620650 4.715797 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455277 22 C 6.879557 5.545883 3.576968 2.583063 3.655374 23 C 8.877002 7.209607 5.656117 4.771184 5.907396 24 C 9.076759 7.634830 5.698009 4.821301 5.816435 25 C 10.440078 9.061159 7.016737 6.190188 7.090643 26 C 11.550547 10.032912 8.143153 7.334173 8.308096 27 C 12.817073 11.356746 9.378832 8.593874 9.504041 28 C 13.086505 11.800918 9.638318 8.875975 9.655147 29 C 12.122812 10.992615 8.711857 7.961544 8.634239 30 C 10.779085 9.621230 7.369350 6.586027 7.302412 31 C 14.461244 13.210609 11.012323 10.272372 11.010412 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406356 4.211942 34 H 4.544330 3.783486 3.837948 2.805651 2.179403 35 H 6.139040 6.764558 6.222509 5.475206 3.899590 36 H 6.015580 5.294536 2.917467 2.195691 2.687515 37 H 9.701007 7.926678 6.569239 5.719339 6.871107 38 H 11.522356 9.867828 8.189772 7.385175 8.449931 39 H 13.682608 12.140175 10.260388 9.483567 10.437547 40 H 12.512339 11.531951 9.160526 8.449951 8.999860 41 H 10.077606 9.080757 6.732648 5.969639 6.562238 42 H 3.751776 3.345896 1.087489 2.180684 2.838425 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719218 5.025827 4.290675 3.017687 22 C 4.542371 5.719952 6.143858 5.516282 4.321195 23 C 6.512952 7.711415 8.311472 7.842803 6.713989 24 C 6.612307 7.705741 8.076694 7.444524 6.350602 25 C 7.919041 8.924037 9.173556 8.481145 7.461414 26 C 9.048735 10.088805 10.430387 9.805591 8.779352 27 C 10.275351 11.253222 11.503352 10.835423 9.863213 28 C 10.512872 11.390697 11.470432 10.711315 9.816811 29 C 9.563082 10.378019 10.344483 9.516560 8.661263 30 C 8.235264 9.107343 9.142955 8.332722 7.410637 31 C 11.874680 12.704807 12.722641 11.944644 11.101131 32 H 5.080573 5.342142 5.606368 5.494550 5.187970 33 H 4.342700 5.493365 6.405753 6.273206 5.288761 34 H 1.082532 2.131238 3.404129 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889675 4.887317 3.922917 2.705107 37 H 7.373760 8.577648 9.255136 8.855634 7.743023 38 H 9.095102 10.202196 10.681297 10.143334 9.077805 39 H 11.158327 12.159837 12.469848 11.843446 10.861269 40 H 9.973830 10.692087 10.518537 9.628867 8.861475 41 H 7.565672 8.370791 8.294164 7.412845 6.527038 42 H 4.068833 5.030594 5.122521 4.188187 2.935942 43 H 4.478333 5.719132 6.190015 5.501710 4.192970 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770208 2.428847 30 C 5.122521 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660576 7.865574 9.920417 10.076463 11.420408 33 H 4.680934 5.300456 6.650933 7.248806 8.696744 34 H 3.901322 4.644149 6.322351 6.649230 8.022104 35 H 6.056277 7.133888 9.250807 8.982442 10.017710 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239174 4.873188 2.723105 2.752475 2.168672 39 H 8.187967 6.904097 5.071018 4.664931 3.412207 40 H 6.967251 6.204136 5.926433 4.637627 3.412122 41 H 4.487496 3.784266 4.076353 2.677294 2.150838 42 H 2.713226 3.906557 6.133698 5.936095 7.128258 43 H 2.765436 3.474376 5.223356 5.385127 6.698596 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561574 13.811933 14.033679 13.027202 11.697743 33 H 9.555854 10.908434 11.468526 10.769625 9.398357 34 H 9.038770 10.321375 10.698952 9.861161 8.512351 35 H 11.270716 12.297673 12.211099 11.068553 9.921865 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339660 9.488964 9.597128 8.568680 7.281089 43 H 7.718122 8.967593 9.323448 8.503233 7.176467 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889405 4.169563 0.000000 34 H 12.088311 5.278542 3.877391 0.000000 35 H 13.419803 6.261015 7.391809 4.274613 0.000000 36 H 8.653606 6.856081 5.465399 4.526669 5.863210 37 H 6.619143 10.759339 7.263591 7.076417 10.179761 38 H 4.588183 12.562400 9.287658 8.956608 11.550592 39 H 2.678195 14.696092 11.626639 11.137053 13.265650 40 H 2.681361 13.367232 11.395943 10.372170 11.184414 41 H 4.606064 10.951500 8.968737 7.955464 9.059533 42 H 10.921237 4.594084 3.848875 4.532202 6.157658 43 H 10.699455 5.142673 2.790222 4.529263 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633442 2.222616 0.000000 39 H 8.349009 4.673790 2.454576 0.000000 40 H 6.552186 6.340690 4.963384 4.307750 0.000000 41 H 4.119604 4.806454 4.304700 4.963008 2.480980 42 H 2.700735 7.109268 8.516272 10.423542 8.900876 43 H 3.316839 6.057364 7.686121 9.792435 9.029842 41 42 43 41 H 0.000000 42 H 6.538352 0.000000 43 H 6.659965 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1699277768 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000069 -0.000040 0.000023 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3391 2686. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2316 72. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.23D-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 0.000000163 -0.000000075 -0.000000141 2 9 -0.000000527 0.000000246 0.000000260 3 9 -0.000000214 0.000000167 0.000000142 4 8 -0.000000273 0.000000069 -0.000000165 5 1 0.000000012 0.000000119 -0.000000054 6 7 -0.000000515 0.000000375 -0.000000305 7 7 -0.000000414 0.000000350 -0.000000262 8 7 -0.000000382 0.000000256 -0.000000264 9 7 0.000000187 -0.000000128 0.000000046 10 7 0.000000852 -0.000000556 0.000000376 11 6 -0.000000548 0.000000445 -0.000000352 12 6 -0.000000288 0.000000233 -0.000000414 13 6 -0.000000223 0.000000174 -0.000000245 14 6 -0.000000107 0.000000127 -0.000000048 15 6 -0.000000290 0.000000246 0.000000087 16 6 -0.000000410 0.000000194 0.000000048 17 6 -0.000000517 0.000000098 0.000000147 18 6 -0.000000542 0.000000237 0.000000264 19 6 -0.000000360 0.000000196 0.000000338 20 6 -0.000000490 0.000000107 -0.000000003 21 6 -0.000000067 0.000000006 -0.000000015 22 6 0.000000086 0.000000014 -0.000000066 23 6 0.000000305 -0.000000140 -0.000000028 24 6 0.000000287 -0.000000186 -0.000000039 25 6 0.000000431 -0.000000284 0.000000113 26 6 0.000000561 -0.000000349 0.000000040 27 6 0.000000676 -0.000000366 0.000000157 28 6 0.000000646 -0.000000399 0.000000260 29 6 0.000000492 -0.000000376 0.000000261 30 6 0.000000401 -0.000000259 0.000000191 31 6 0.000000795 -0.000000594 0.000000071 32 1 -0.000000654 0.000000475 -0.000000310 33 1 -0.000000263 0.000000310 -0.000000406 34 1 -0.000000338 0.000000207 0.000000052 35 1 -0.000000625 0.000000217 0.000000385 36 1 -0.000000062 0.000000034 0.000000012 37 1 0.000000402 -0.000000174 -0.000000120 38 1 0.000000594 -0.000000295 -0.000000025 39 1 0.000000789 -0.000000443 0.000000050 40 1 0.000000500 -0.000000412 0.000000288 41 1 0.000000292 -0.000000239 0.000000189 42 1 -0.000000214 0.000000181 -0.000000202 43 1 -0.000000151 0.000000192 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000852 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000028 Search for a local minimum. Step number 188 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 188 DE= -3.09D-11 DEPred=-1.22D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-9.10812664D-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= 8.59074046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003753 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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0.00000 0.00000 0.00006 0.00006 0.06745 D82 -3.07442 0.00000 0.00000 0.00006 0.00006 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.168679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176975 5.324020 7.730575 2 9 0 -0.344255 7.440157 1.384537 3 9 0 2.915353 10.184019 4.809390 4 8 0 2.686186 5.923225 5.016099 5 1 0 1.735410 5.738937 4.989466 6 7 0 5.236108 6.059180 1.637513 7 7 0 4.965883 8.136660 2.516510 8 7 0 4.761267 7.181196 3.467744 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067846 9.174043 15.990752 11 6 0 5.245780 7.410731 1.445526 12 6 0 4.924333 5.954574 2.918373 13 6 0 4.394760 7.545819 4.820636 14 6 0 2.881730 7.326968 5.121204 15 6 0 1.988129 8.114303 4.089123 16 6 0 1.182031 7.417225 3.178972 17 6 0 0.432386 8.130338 2.249847 18 6 0 0.407829 9.530788 2.237805 19 6 0 1.238040 10.189713 3.119851 20 6 0 2.024336 9.510129 4.007810 21 6 0 2.527479 7.837071 6.468329 22 6 0 2.183981 7.111990 7.598934 23 6 0 1.745903 5.482402 9.372282 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077563 6.425055 12.172558 27 6 0 0.734523 6.900028 13.431550 28 6 0 0.573808 8.280420 13.638678 29 6 0 0.762327 9.173458 12.570018 30 6 0 1.104889 8.688512 11.315138 31 6 0 0.219764 8.774272 14.936543 32 1 0 5.470908 7.871225 0.493520 33 1 0 4.804872 5.041987 3.483012 34 1 0 1.166300 6.335715 3.134649 35 1 0 -0.299562 10.040782 1.586734 36 1 0 2.528201 8.913195 6.597672 37 1 0 1.592154 4.604221 9.982735 38 1 0 1.201850 5.356304 12.037505 39 1 0 0.591728 6.210780 14.256191 40 1 0 0.638846 10.238801 12.729912 41 1 0 1.251199 9.371925 10.487411 42 1 0 4.648196 8.594789 4.955045 43 1 0 4.966108 6.936349 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754264 5.697456 4.235025 4.857266 7 N 6.547934 5.473942 3.695084 4.042803 4.722345 8 N 5.319718 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711366 11.616470 11.772659 11.665332 11 C 7.298889 5.590445 4.943440 4.638231 5.260903 12 C 5.576995 5.684859 5.049767 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869522 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107445 6.396317 6.323454 26 C 4.706612 10.928558 8.468974 7.352170 7.245710 27 C 6.088151 12.107272 9.480626 8.693846 8.580133 28 C 6.798244 12.317177 9.330747 9.185171 9.089407 29 C 6.343470 11.372944 8.116902 8.445528 8.378997 30 C 5.031726 10.113122 6.916580 7.058697 7.007972 31 C 8.225624 13.629191 10.574158 10.612583 10.509747 32 H 8.349444 5.898801 5.523279 5.657128 6.222068 33 H 5.002717 6.055438 5.636493 2.759668 3.489519 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416056 10.964425 8.859377 7.198944 7.078555 39 H 6.773700 12.964063 10.508469 9.478858 9.348948 40 H 7.177346 11.726740 8.241368 9.072966 9.020295 41 H 4.984250 9.441373 5.972338 6.624800 6.607606 42 H 4.950600 6.245500 2.355761 3.315187 4.079386 43 H 3.904145 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683715 12.138264 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689111 12.124308 16 C 4.544879 3.908194 3.598615 5.629368 12.991932 17 C 5.266915 4.541337 4.596014 6.678350 13.789562 18 C 5.977014 4.774633 5.097622 6.925937 13.765794 19 C 5.936597 4.298355 4.646002 6.192455 12.976788 20 C 5.276631 3.572547 3.634060 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911348 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404388 26 C 11.332014 10.549307 9.482362 3.731145 4.842262 27 C 12.651902 11.771652 10.750403 4.874951 3.516312 28 C 13.065179 11.958830 11.054003 5.079760 2.596639 29 C 12.216101 10.946134 10.139626 4.228818 3.520029 30 C 10.846050 9.624327 8.787644 2.840786 4.844833 31 C 14.470648 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345253 4.249980 3.708042 5.831784 13.223411 35 H 6.819045 5.675832 6.109617 7.846289 14.431932 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221607 8.922146 7.689550 3.348689 7.728851 38 H 11.177169 10.608849 9.457297 4.089597 5.640516 39 H 13.447093 12.675266 11.606780 5.838269 3.496379 40 H 12.713984 11.289634 10.589195 4.865104 3.502314 41 H 10.255461 8.880316 8.148349 2.475502 5.662667 42 H 4.216749 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610157 2.582516 1.401459 17 C 4.932902 5.035718 4.759310 3.858676 2.409051 18 C 5.341172 5.800972 5.148469 4.392152 2.816230 19 C 5.156364 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715806 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576967 2.583063 3.655374 23 C 8.876996 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634823 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550533 10.032892 8.143136 7.334170 8.308105 27 C 12.817061 11.356729 9.378818 8.593872 9.504049 28 C 13.086506 11.800913 9.638318 8.875975 9.655149 29 C 12.122825 10.992623 8.711871 7.961547 8.634233 30 C 10.779098 9.621239 7.369366 6.586030 7.302405 31 C 14.461246 13.210605 11.012323 10.272373 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544332 3.783497 3.837950 2.805651 2.179403 35 H 6.139049 6.764572 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917467 2.195691 2.687513 37 H 9.701001 7.926669 6.569236 5.719339 6.871108 38 H 11.522329 9.867795 8.189740 7.385170 8.449945 39 H 13.682589 12.140150 10.260365 9.483564 10.437558 40 H 12.512362 11.531969 9.160551 8.449955 8.999850 41 H 10.077631 9.080778 6.732680 5.969645 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397172 1.366956 0.000000 21 C 3.578599 4.719217 5.025825 4.290674 3.017686 22 C 4.542371 5.719952 6.143858 5.516283 4.321195 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481148 7.461416 26 C 9.048751 10.088827 10.430408 9.805606 8.779360 27 C 10.275365 11.253242 11.503371 10.835438 9.863221 28 C 10.512872 11.390698 11.470434 10.711318 9.816814 29 C 9.563067 10.378001 10.344466 9.516551 8.661260 30 C 8.235249 9.107322 9.142936 8.332711 7.410633 31 C 11.874680 12.704807 12.722642 11.944647 11.101134 32 H 5.080575 5.342146 5.606376 5.494558 5.187977 33 H 4.342715 5.493381 6.405768 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095130 10.202235 10.681334 10.143358 9.077816 39 H 11.158349 12.159869 12.469879 11.843467 10.861280 40 H 9.973806 10.692054 10.518505 9.628849 8.861468 41 H 7.565641 8.370750 8.294125 7.412820 6.527026 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478336 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076461 11.420408 33 H 4.680933 5.300452 6.650922 7.248798 8.696735 34 H 3.901320 4.644148 6.322353 6.649230 8.022104 35 H 6.056275 7.133888 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886036 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936095 7.128259 43 H 2.765433 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561561 13.811922 14.033681 13.027216 11.697756 33 H 9.555831 10.908413 11.468517 10.769629 9.398362 34 H 9.038786 10.321388 10.698950 9.861145 8.512333 35 H 11.270741 12.297696 12.211101 11.068531 9.921842 36 H 6.274914 7.346565 7.334563 6.233375 4.932625 37 H 2.894056 4.230909 5.283690 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339643 9.488951 9.597132 8.568701 7.281112 43 H 7.718093 8.967568 9.323443 8.503249 7.176485 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088308 5.278542 3.877408 0.000000 35 H 13.419804 6.261024 7.391825 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759333 7.263580 7.076418 10.179765 38 H 4.588183 12.562375 9.287621 8.956637 11.550636 39 H 2.678195 14.696074 11.626609 11.137075 13.265687 40 H 2.681361 13.367256 11.395956 10.372143 11.184374 41 H 4.606064 10.951525 8.968755 7.955431 9.059486 42 H 10.921242 4.594084 3.848874 4.532202 6.157655 43 H 10.699451 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119616 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109268 8.516239 10.423519 8.900911 43 H 3.316837 6.057359 7.686071 9.792398 9.029873 41 42 43 41 H 0.000000 42 H 6.538394 0.000000 43 H 6.660004 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1697343840 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000053 0.000031 -0.000017 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2860 1262. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3212 1095. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000142 -0.000000010 -0.000000117 2 9 -0.000000573 0.000000214 0.000000217 3 9 -0.000000375 0.000000101 -0.000000003 4 8 -0.000000036 0.000000156 -0.000000136 5 1 -0.000000241 0.000000082 -0.000000066 6 7 -0.000000455 0.000000404 -0.000000443 7 7 -0.000000489 0.000000344 -0.000000240 8 7 -0.000000289 0.000000276 -0.000000313 9 7 0.000000175 -0.000000096 0.000000024 10 7 0.000000858 -0.000000589 0.000000294 11 6 -0.000000537 0.000000365 -0.000000293 12 6 -0.000000397 0.000000352 -0.000000337 13 6 -0.000000192 0.000000207 -0.000000199 14 6 -0.000000232 0.000000103 -0.000000098 15 6 -0.000000295 0.000000124 0.000000021 16 6 -0.000000336 0.000000153 0.000000119 17 6 -0.000000470 0.000000256 0.000000240 18 6 -0.000000525 0.000000201 0.000000286 19 6 -0.000000492 0.000000189 0.000000218 20 6 -0.000000224 0.000000216 0.000000223 21 6 -0.000000042 0.000000062 -0.000000018 22 6 0.000000089 -0.000000085 -0.000000013 23 6 0.000000320 -0.000000155 -0.000000121 24 6 0.000000328 -0.000000187 0.000000056 25 6 0.000000424 -0.000000244 0.000000039 26 6 0.000000557 -0.000000325 0.000000071 27 6 0.000000661 -0.000000381 0.000000076 28 6 0.000000644 -0.000000433 0.000000191 29 6 0.000000530 -0.000000393 0.000000258 30 6 0.000000405 -0.000000273 0.000000172 31 6 0.000000781 -0.000000503 0.000000269 32 1 -0.000000648 0.000000458 -0.000000320 33 1 -0.000000263 0.000000261 -0.000000416 34 1 -0.000000340 0.000000158 0.000000011 35 1 -0.000000611 0.000000237 0.000000371 36 1 -0.000000080 0.000000020 0.000000057 37 1 0.000000398 -0.000000200 -0.000000105 38 1 0.000000574 -0.000000338 -0.000000038 39 1 0.000000773 -0.000000477 0.000000084 40 1 0.000000505 -0.000000364 0.000000299 41 1 0.000000313 -0.000000225 0.000000191 42 1 -0.000000240 0.000000191 -0.000000185 43 1 -0.000000094 0.000000146 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000020 Search for a local minimum. Step number 189 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 189 DE= -6.82D-12 DEPred=-7.17D-12 R= 9.52D-01 Trust test= 9.52D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.00887886D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003363 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 -0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 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-0.00005 0.06740 D82 -3.07436 -0.00000 0.00000 -0.00005 -0.00005 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.659403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176987 5.324019 7.730579 2 9 0 -0.344254 7.440126 1.384540 3 9 0 2.915334 10.184018 4.809387 4 8 0 2.686198 5.923223 5.016103 5 1 0 1.735423 5.738929 4.989470 6 7 0 5.236111 6.059202 1.637507 7 7 0 4.965879 8.136679 2.516510 8 7 0 4.761268 7.181211 3.467742 9 7 0 1.865145 7.709362 8.759099 10 7 0 -0.067844 9.174049 15.990751 11 6 0 5.245777 7.410753 1.445524 12 6 0 4.924337 5.954591 2.918367 13 6 0 4.394762 7.545829 4.820636 14 6 0 2.881733 7.326967 5.121205 15 6 0 1.988126 8.114294 4.089124 16 6 0 1.182033 7.417209 3.178974 17 6 0 0.432383 8.130315 2.249848 18 6 0 0.407815 9.530765 2.237805 19 6 0 1.238021 10.189698 3.119849 20 6 0 2.024322 9.510120 4.007809 21 6 0 2.527480 7.837071 6.468331 22 6 0 2.183986 7.111988 7.598936 23 6 0 1.745912 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077504 6.425052 12.172545 27 6 0 0.734464 6.900026 13.431538 28 6 0 0.573809 8.280423 13.638678 29 6 0 0.762387 9.173465 12.570031 30 6 0 1.104947 8.688516 11.315151 31 6 0 0.219766 8.774277 14.936543 32 1 0 5.470903 7.871250 0.493519 33 1 0 4.804880 5.042002 3.483004 34 1 0 1.166311 6.335699 3.134652 35 1 0 -0.299580 10.040753 1.586733 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592170 4.604220 9.982739 38 1 0 1.201740 5.356296 12.037482 39 1 0 0.591622 6.210775 14.256168 40 1 0 0.638951 10.238812 12.729935 41 1 0 1.251302 9.371933 10.487435 42 1 0 4.648190 8.594800 4.955046 43 1 0 4.966115 6.936361 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148901 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602546 0.968838 0.000000 6 N 6.857424 5.754252 5.697451 4.235028 4.857267 7 N 6.547938 5.473943 3.695081 4.042808 4.722348 8 N 5.319723 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711366 11.616466 11.772659 11.665333 11 C 7.298894 5.590441 4.943435 4.638235 5.260906 12 C 5.577001 5.684848 5.049763 3.067694 3.808562 13 C 4.280507 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107689 2.355859 3.649358 2.805272 2.529972 17 C 6.399793 1.352140 4.115092 4.195605 3.862922 18 C 7.141236 2.380008 3.650675 5.091594 4.869520 19 C 6.768702 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485609 6.655283 4.478257 4.390329 24 C 2.575649 8.616444 6.110571 4.933669 4.883935 25 C 4.012792 9.845773 7.107444 6.396317 6.323454 26 C 4.706612 10.928533 8.468975 7.352169 7.245702 27 C 6.088152 12.107250 9.480626 8.693845 8.580127 28 C 6.798245 12.317177 9.330744 9.185171 9.089408 29 C 6.343471 11.372965 8.116896 8.445528 8.379006 30 C 5.031726 10.113145 6.916574 7.058697 7.007982 31 C 8.225625 13.629192 10.574154 10.612583 10.509748 32 H 8.349450 5.898799 5.523273 5.657133 6.222071 33 H 5.002725 6.055422 5.636489 2.759666 3.489515 34 H 4.813264 2.562120 4.546799 2.453579 2.029870 35 H 8.131901 2.608857 4.554306 6.134289 5.850260 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258571 7.723243 5.253964 5.122580 38 H 4.416057 10.964380 8.859383 7.198943 7.078538 39 H 6.773701 12.964027 10.508471 9.478857 9.348936 40 H 7.177346 11.726778 8.241359 9.072966 9.020310 41 H 4.984250 9.441418 5.972328 6.624801 6.607624 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904150 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615692 14.421153 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822904 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991166 4.689111 12.124307 16 C 4.544871 3.908195 3.598611 5.629368 12.991932 17 C 5.266904 4.541337 4.596010 6.678349 13.789562 18 C 5.977002 4.774631 5.097617 6.925936 13.765792 19 C 5.936586 4.298352 4.645997 6.192454 12.976785 20 C 5.276624 3.572544 3.634056 5.083584 12.168854 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883874 4.869695 1.343314 8.930027 23 C 8.505351 8.025898 6.844118 2.312913 7.792436 24 C 8.911353 8.073192 7.028857 1.348192 6.880465 25 C 10.334499 9.380526 8.392558 2.446184 5.404389 26 C 11.332030 10.549319 9.482378 3.731146 4.842262 27 C 12.651916 11.771661 10.750415 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216093 10.946121 10.139615 4.228816 3.520029 30 C 10.846041 9.624313 8.787632 2.840784 4.844833 31 C 14.470650 13.311248 12.437704 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602577 14.044963 34 H 4.345246 4.249982 3.708039 5.831785 13.223413 35 H 6.819032 5.675830 6.109612 7.846289 14.431931 36 H 6.330981 4.816758 4.216970 2.561369 9.748712 37 H 9.221615 8.922149 7.689554 3.348689 7.728854 38 H 11.177196 10.608873 9.457325 4.089600 5.640515 39 H 13.447113 12.675283 11.606800 5.838270 3.496379 40 H 12.713968 11.289611 10.589175 4.865101 3.502314 41 H 10.255443 8.880291 8.148325 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015127 43 H 3.994597 3.239327 2.082121 4.546577 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026413 3.610156 2.582516 1.401459 17 C 4.932897 5.035707 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156356 5.618331 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507282 1.483390 2.455276 22 C 6.879557 5.545883 3.576968 2.583063 3.655374 23 C 8.877001 7.209606 5.656117 4.771184 5.907396 24 C 9.076759 7.634829 5.698008 4.821301 5.816435 25 C 10.440078 9.061158 7.016737 6.190188 7.090643 26 C 11.550546 10.032909 8.143151 7.334173 8.308097 27 C 12.817071 11.356744 9.378831 8.593874 9.504042 28 C 13.086505 11.800917 9.638318 8.875975 9.655148 29 C 12.122814 10.992616 8.711858 7.961544 8.634238 30 C 10.779086 9.621230 7.369352 6.586027 7.302411 31 C 14.461244 13.210608 11.012322 10.272372 11.010412 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544331 3.783488 3.837949 2.805651 2.179403 35 H 6.139041 6.764560 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701006 7.926676 6.569239 5.719339 6.871107 38 H 11.522353 9.867824 8.189769 7.385175 8.449933 39 H 13.682606 12.140172 10.260385 9.483566 10.437548 40 H 12.512342 11.531953 9.160528 8.449951 8.999859 41 H 10.077609 9.080759 6.732652 5.969640 6.562236 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719951 6.143858 5.516282 4.321195 23 C 6.512952 7.711415 8.311472 7.842803 6.713989 24 C 6.612307 7.705741 8.076695 7.444524 6.350602 25 C 7.919040 8.924037 9.173556 8.481146 7.461415 26 C 9.048736 10.088807 10.430389 9.805592 8.779353 27 C 10.275352 11.253224 11.503353 10.835425 9.863214 28 C 10.512872 11.390697 11.470432 10.711315 9.816811 29 C 9.563080 10.378017 10.344481 9.516560 8.661263 30 C 8.235263 9.107341 9.142953 8.332721 7.410637 31 C 11.874680 12.704807 12.722641 11.944644 11.101131 32 H 5.080574 5.342143 5.606370 5.494552 5.187971 33 H 4.342702 5.493367 6.405755 6.273208 5.288762 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373760 8.577649 9.255137 8.855634 7.743023 38 H 9.095104 10.202200 10.681301 10.143337 9.077806 39 H 11.158329 12.159840 12.469851 11.843448 10.861270 40 H 9.973828 10.692083 10.518534 9.628865 8.861474 41 H 7.565669 8.370787 8.294160 7.412843 6.527037 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358961 5.234964 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770207 2.428847 30 C 5.122522 4.178519 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716901 4.240822 32 H 6.660577 7.865574 9.920416 10.076463 11.420408 33 H 4.680933 5.300455 6.650931 7.248805 8.696743 34 H 3.901322 4.644149 6.322351 6.649229 8.022104 35 H 6.056276 7.133888 9.250808 8.982442 10.017710 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239173 4.873188 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967251 6.204136 5.926433 4.637627 3.412122 41 H 4.487497 3.784266 4.076352 2.677294 2.150838 42 H 2.713226 3.906557 6.133698 5.936095 7.128258 43 H 2.765435 3.474375 5.223355 5.385126 6.698595 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561572 13.811932 14.033679 13.027204 11.697744 33 H 9.555851 10.908431 11.468524 10.769624 9.398357 34 H 9.038771 10.321376 10.698952 9.861159 8.512349 35 H 11.270718 12.297675 12.211099 11.068550 9.921863 36 H 6.274916 7.346566 7.334561 6.233369 4.932619 37 H 2.894056 4.230910 5.283693 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339659 9.488963 9.597128 8.568683 7.281092 43 H 7.718118 8.967590 9.323447 8.503235 7.176468 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889403 4.169563 0.000000 34 H 12.088310 5.278543 3.877394 0.000000 35 H 13.419803 6.261017 7.391811 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863210 37 H 6.619142 10.759338 7.263588 7.076417 10.179761 38 H 4.588182 12.562398 9.287653 8.956611 11.550596 39 H 2.678195 14.696090 11.626635 11.137055 13.265654 40 H 2.681361 13.367235 11.395944 10.372167 11.184410 41 H 4.606064 10.951503 8.968738 7.955460 9.059528 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699454 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222616 0.000000 39 H 8.349009 4.673789 2.454576 0.000000 40 H 6.552187 6.340689 4.963384 4.307750 0.000000 41 H 4.119605 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109268 8.516269 10.423540 8.900880 43 H 3.316839 6.057363 7.686116 9.792431 9.029845 41 42 43 41 H 0.000000 42 H 6.538357 0.000000 43 H 6.659969 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1699146926 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000047 -0.000028 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2045 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2150 1829. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000159 -0.000000071 -0.000000132 2 9 -0.000000533 0.000000248 0.000000258 3 9 -0.000000289 0.000000117 0.000000073 4 8 -0.000000236 0.000000076 -0.000000156 5 1 -0.000000029 0.000000114 -0.000000057 6 7 -0.000000515 0.000000352 -0.000000289 7 7 -0.000000422 0.000000375 -0.000000287 8 7 -0.000000369 0.000000221 -0.000000253 9 7 0.000000181 -0.000000147 0.000000064 10 7 0.000000854 -0.000000567 0.000000348 11 6 -0.000000546 0.000000453 -0.000000340 12 6 -0.000000295 0.000000251 -0.000000439 13 6 -0.000000215 0.000000185 -0.000000217 14 6 -0.000000127 0.000000112 -0.000000051 15 6 -0.000000296 0.000000281 0.000000072 16 6 -0.000000398 0.000000185 0.000000063 17 6 -0.000000524 0.000000078 0.000000142 18 6 -0.000000546 0.000000222 0.000000261 19 6 -0.000000346 0.000000229 0.000000353 20 6 -0.000000402 0.000000139 0.000000074 21 6 -0.000000066 0.000000024 -0.000000004 22 6 0.000000088 0.000000000 -0.000000062 23 6 0.000000306 -0.000000132 -0.000000048 24 6 0.000000289 -0.000000161 -0.000000030 25 6 0.000000436 -0.000000282 0.000000093 26 6 0.000000570 -0.000000339 0.000000022 27 6 0.000000688 -0.000000417 0.000000131 28 6 0.000000654 -0.000000409 0.000000219 29 6 0.000000500 -0.000000356 0.000000214 30 6 0.000000401 -0.000000280 0.000000178 31 6 0.000000769 -0.000000543 0.000000199 32 1 -0.000000652 0.000000473 -0.000000317 33 1 -0.000000263 0.000000311 -0.000000409 34 1 -0.000000339 0.000000192 0.000000042 35 1 -0.000000634 0.000000230 0.000000370 36 1 -0.000000064 0.000000024 0.000000014 37 1 0.000000403 -0.000000178 -0.000000119 38 1 0.000000594 -0.000000297 -0.000000021 39 1 0.000000787 -0.000000452 0.000000070 40 1 0.000000494 -0.000000395 0.000000297 41 1 0.000000290 -0.000000239 0.000000193 42 1 -0.000000216 0.000000185 -0.000000201 43 1 -0.000000142 0.000000184 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000854 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000026 Search for a local minimum. Step number 190 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 190 DE= 1.36D-11 DEPred=-5.66D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.02960950D-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= 8.59074046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004707 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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0.00000 0.00000 0.00008 0.00008 0.06747 D82 -3.07441 0.00000 0.00000 0.00007 0.00007 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.086229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324020 7.730574 2 9 0 -0.344254 7.440168 1.384534 3 9 0 2.915359 10.184019 4.809391 4 8 0 2.686180 5.923226 5.016098 5 1 0 1.735404 5.738941 4.989465 6 7 0 5.236107 6.059172 1.637516 7 7 0 4.965885 8.136654 2.516511 8 7 0 4.761266 7.181190 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174040 15.990753 11 6 0 5.245782 7.410723 1.445528 12 6 0 4.924330 5.954568 2.918375 13 6 0 4.394759 7.545816 4.820637 14 6 0 2.881728 7.326968 5.121203 15 6 0 1.988129 8.114306 4.089122 16 6 0 1.182030 7.417231 3.178970 17 6 0 0.432389 8.130346 2.249845 18 6 0 0.407836 9.530797 2.237804 19 6 0 1.238049 10.189719 3.119850 20 6 0 2.024341 9.510132 4.007810 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745899 5.482403 9.372281 24 6 0 1.628202 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077587 6.425056 12.172563 27 6 0 0.734547 6.900029 13.431556 28 6 0 0.573809 8.280419 13.638678 29 6 0 0.762304 9.173456 12.570014 30 6 0 1.104866 8.688510 11.315133 31 6 0 0.219765 8.774270 14.936544 32 1 0 5.470912 7.871216 0.493522 33 1 0 4.804866 5.041981 3.483015 34 1 0 1.166297 6.335721 3.134647 35 1 0 -0.299553 10.040794 1.586732 36 1 0 2.528201 8.913196 6.597672 37 1 0 1.592148 4.604222 9.982733 38 1 0 1.201895 5.356307 12.037514 39 1 0 0.591771 6.210781 14.256201 40 1 0 0.638804 10.238797 12.729904 41 1 0 1.251159 9.371922 10.487402 42 1 0 4.648197 8.594785 4.955046 43 1 0 4.966105 6.936344 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857414 5.754266 5.697457 4.235024 4.857266 7 N 6.547932 5.473942 3.695086 4.042803 4.722345 8 N 5.319715 5.520251 3.771520 2.878515 3.681244 9 N 2.616288 7.703121 4.777766 4.227817 4.255529 10 N 9.385755 14.711368 11.616472 11.772659 11.665331 11 C 7.298886 5.590446 4.943442 4.638230 5.260903 12 C 5.576991 5.684861 5.049768 3.067692 3.808564 13 C 4.280502 5.854589 3.024709 2.364370 3.219545 14 C 3.364119 4.937861 2.874212 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805273 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928571 8.468973 7.352169 7.245714 27 C 6.088151 12.107283 9.480626 8.693845 8.580136 28 C 6.798244 12.317180 9.330748 9.185171 9.089406 29 C 6.343470 11.372938 8.116905 8.445527 8.378994 30 C 5.031726 10.113116 6.916582 7.058696 7.007968 31 C 8.225623 13.629194 10.574159 10.612582 10.509746 32 H 8.349442 5.898801 5.523281 5.657127 6.222067 33 H 5.002714 6.055441 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723243 5.253965 5.122581 38 H 4.416056 10.964445 8.859375 7.198943 7.078562 39 H 6.773700 12.964079 10.508468 9.478858 9.348953 40 H 7.177345 11.726728 8.241373 9.072965 9.020290 41 H 4.984249 9.441358 5.972343 6.624799 6.607599 42 H 4.950598 6.245499 2.355760 3.315187 4.079386 43 H 3.904142 6.752723 3.907096 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050059 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558871 3.367586 2.991170 4.689112 12.124310 16 C 4.544881 3.908194 3.598615 5.629369 12.991934 17 C 5.266917 4.541336 4.596015 6.678351 13.789565 18 C 5.977016 4.774633 5.097622 6.925939 13.765797 19 C 5.936599 4.298355 4.646002 6.192457 12.976791 20 C 5.276633 3.572547 3.634060 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505340 8.025892 6.844111 2.312913 7.792433 24 C 8.911346 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380525 8.392554 2.446184 5.404388 26 C 11.332007 10.549302 9.482356 3.731144 4.842262 27 C 12.651896 11.771647 10.750397 4.874951 3.516312 28 C 13.065178 11.958830 11.054002 5.079760 2.596639 29 C 12.216104 10.946139 10.139630 4.228818 3.520029 30 C 10.846052 9.624332 8.787648 2.840787 4.844833 31 C 14.470646 13.311252 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508766 33 H 2.150934 3.246083 2.139708 6.602571 14.044954 34 H 4.345255 4.249979 3.708042 5.831785 13.223412 35 H 6.819048 5.675832 6.109617 7.846292 14.431936 36 H 6.330984 4.816762 4.216973 2.561370 9.748716 37 H 9.221604 8.922144 7.689547 3.348689 7.728849 38 H 11.177158 10.608839 9.457286 4.089596 5.640516 39 H 13.447084 12.675259 11.606772 5.838268 3.496379 40 H 12.713990 11.289642 10.589203 4.865105 3.502314 41 H 10.255468 8.880326 8.148358 2.475503 5.662667 42 H 4.216749 2.501452 2.055017 4.795849 12.015133 43 H 3.994596 3.239328 2.082120 4.546571 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302750 1.558043 0.000000 15 C 4.253930 3.828366 2.578791 1.575948 0.000000 16 C 4.418024 4.026425 3.610157 2.582516 1.401459 17 C 4.932903 5.035720 4.759310 3.858676 2.409051 18 C 5.341173 5.800974 5.148469 4.392152 2.816230 19 C 5.156365 5.618342 4.455079 3.860368 2.410280 20 C 4.620659 4.715807 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876994 7.209595 5.656111 4.771183 5.907399 24 C 9.076755 7.634821 5.698004 4.821300 5.816437 25 C 10.440075 9.061150 7.016734 6.190188 7.090645 26 C 11.550527 10.032885 8.143128 7.334169 8.308109 27 C 12.817056 11.356722 9.378812 8.593871 9.504052 28 C 13.086506 11.800911 9.638317 8.875975 9.655150 29 C 12.122829 10.992626 8.711875 7.961548 8.634232 30 C 10.779102 9.621241 7.369371 6.586031 7.302404 31 C 14.461246 13.210603 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406360 4.211953 34 H 4.544332 3.783499 3.837950 2.805651 2.179403 35 H 6.139050 6.764574 6.222509 5.475206 3.899590 36 H 6.015585 5.294538 2.917468 2.195691 2.687513 37 H 9.700998 7.926666 6.569234 5.719339 6.871109 38 H 11.522319 9.867783 8.189728 7.385167 8.449950 39 H 13.682581 12.140140 10.260356 9.483562 10.437563 40 H 12.512369 11.531975 9.160559 8.449957 8.999847 41 H 10.077639 9.080786 6.732690 5.969647 6.562219 42 H 3.751777 3.345896 1.087489 2.180684 2.838422 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397172 1.366956 0.000000 21 C 3.578599 4.719217 5.025826 4.290674 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311479 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048758 10.088837 10.430419 9.805613 8.779364 27 C 10.275371 11.253251 11.503381 10.835445 9.863225 28 C 10.512874 11.390701 11.470438 10.711321 9.816816 29 C 9.563064 10.377997 10.344463 9.516550 8.661260 30 C 8.235245 9.107317 9.142932 8.332709 7.410633 31 C 11.874681 12.704810 12.722646 11.944650 11.101136 32 H 5.080575 5.342147 5.606377 5.494560 5.187978 33 H 4.342717 5.493384 6.405770 6.273220 5.288771 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889671 4.887313 3.922914 2.705105 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095142 10.202250 10.681349 10.143368 9.077821 39 H 11.158359 12.159882 12.469892 11.843477 10.861285 40 H 9.973799 10.692044 10.518497 9.628844 8.861467 41 H 7.565632 8.370738 8.294113 7.412813 6.527024 42 H 4.068832 5.030592 5.122517 4.188182 2.935939 43 H 4.478336 5.719134 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981648 3.770207 2.428847 30 C 5.122527 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775721 6.642777 5.716901 4.240822 32 H 6.660578 7.865572 9.920409 10.076460 11.420407 33 H 4.680933 5.300450 6.650918 7.248794 8.696732 34 H 3.901320 4.644149 6.322355 6.649231 8.022105 35 H 6.056276 7.133889 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487506 3.784270 4.076349 2.677294 2.150838 42 H 2.713228 3.906558 6.133696 5.936093 7.128258 43 H 2.765433 3.474370 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811918 14.033681 13.027220 11.697761 33 H 9.555823 10.908405 11.468514 10.769630 9.398364 34 H 9.038792 10.321394 10.698951 9.861140 8.512329 35 H 11.270754 12.297708 12.211106 11.068527 9.921837 36 H 6.274913 7.346564 7.334564 6.233377 4.932627 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339636 9.488945 9.597132 8.568708 7.281119 43 H 7.718081 8.967558 9.323441 8.503254 7.176491 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889393 4.169563 0.000000 34 H 12.088309 5.278541 3.877410 0.000000 35 H 13.419809 6.261025 7.391827 4.274613 0.000000 36 H 8.653610 6.856086 5.465400 4.526665 5.863206 37 H 6.619137 10.759331 7.263576 7.076420 10.179768 38 H 4.588183 12.562366 9.287608 8.956649 11.550654 39 H 2.678195 14.696067 11.626599 11.137084 13.265704 40 H 2.681361 13.367264 11.395960 10.372136 11.184364 41 H 4.606064 10.951534 8.968761 7.955421 9.059472 42 H 10.921242 4.594084 3.848874 4.532201 6.157654 43 H 10.699449 5.142673 2.790219 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552199 6.340682 4.963384 4.307750 0.000000 41 H 4.119620 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516225 10.423509 8.900922 43 H 3.316837 6.057355 7.686052 9.792383 9.029883 41 42 43 41 H 0.000000 42 H 6.538408 0.000000 43 H 6.660018 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1696906694 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000066 0.000038 -0.000022 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2045 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2503 1748. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 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 0.000000143 -0.000000014 -0.000000122 2 9 -0.000000568 0.000000221 0.000000224 3 9 -0.000000380 0.000000105 -0.000000009 4 8 -0.000000010 0.000000168 -0.000000130 5 1 -0.000000269 0.000000076 -0.000000068 6 7 -0.000000450 0.000000402 -0.000000461 7 7 -0.000000497 0.000000336 -0.000000244 8 7 -0.000000280 0.000000279 -0.000000315 9 7 0.000000177 -0.000000101 0.000000026 10 7 0.000000865 -0.000000603 0.000000257 11 6 -0.000000537 0.000000373 -0.000000280 12 6 -0.000000407 0.000000372 -0.000000324 13 6 -0.000000191 0.000000201 -0.000000205 14 6 -0.000000238 0.000000110 -0.000000117 15 6 -0.000000302 0.000000086 0.000000005 16 6 -0.000000334 0.000000160 0.000000122 17 6 -0.000000458 0.000000296 0.000000257 18 6 -0.000000513 0.000000184 0.000000298 19 6 -0.000000539 0.000000175 0.000000167 20 6 -0.000000199 0.000000224 0.000000253 21 6 -0.000000039 0.000000068 -0.000000025 22 6 0.000000083 -0.000000087 0.000000000 23 6 0.000000318 -0.000000160 -0.000000123 24 6 0.000000329 -0.000000168 0.000000062 25 6 0.000000423 -0.000000244 0.000000035 26 6 0.000000564 -0.000000312 0.000000050 27 6 0.000000671 -0.000000449 0.000000055 28 6 0.000000656 -0.000000453 0.000000141 29 6 0.000000540 -0.000000355 0.000000204 30 6 0.000000409 -0.000000298 0.000000151 31 6 0.000000743 -0.000000442 0.000000426 32 1 -0.000000647 0.000000455 -0.000000322 33 1 -0.000000264 0.000000247 -0.000000412 34 1 -0.000000340 0.000000157 0.000000008 35 1 -0.000000599 0.000000233 0.000000379 36 1 -0.000000083 0.000000024 0.000000064 37 1 0.000000398 -0.000000209 -0.000000101 38 1 0.000000572 -0.000000343 -0.000000034 39 1 0.000000769 -0.000000481 0.000000106 40 1 0.000000500 -0.000000344 0.000000313 41 1 0.000000312 -0.000000221 0.000000194 42 1 -0.000000240 0.000000194 -0.000000183 43 1 -0.000000088 0.000000140 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000025 Search for a local minimum. Step number 191 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 191 DE= 0.00D+00 DEPred=-1.09D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-7.10041568D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003166 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 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0.06742 D82 -3.07434 -0.00000 0.00000 -0.00005 -0.00005 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.175264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344252 7.440139 1.384535 3 9 0 2.915341 10.184018 4.809389 4 8 0 2.686191 5.923224 5.016102 5 1 0 1.735416 5.738933 4.989468 6 7 0 5.236108 6.059194 1.637509 7 7 0 4.965882 8.136672 2.516512 8 7 0 4.761266 7.181204 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990752 11 6 0 5.245779 7.410745 1.445526 12 6 0 4.924333 5.954584 2.918369 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182033 7.417215 3.178972 17 6 0 0.432386 8.130324 2.249845 18 6 0 0.407823 9.530774 2.237802 19 6 0 1.238031 10.189704 3.119848 20 6 0 2.024328 9.510124 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372285 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077532 6.425053 12.172552 27 6 0 0.734492 6.900027 13.431544 28 6 0 0.573810 8.280422 13.638679 29 6 0 0.762360 9.173462 12.570026 30 6 0 1.104920 8.688514 11.315146 31 6 0 0.219767 8.774275 14.936544 32 1 0 5.470907 7.871241 0.493521 33 1 0 4.804872 5.041995 3.483006 34 1 0 1.166307 6.335705 3.134649 35 1 0 -0.299569 10.040766 1.586729 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592163 4.604221 9.982738 38 1 0 1.201791 5.356300 12.037493 39 1 0 0.591672 6.210777 14.256179 40 1 0 0.638903 10.238807 12.729925 41 1 0 1.251255 9.371929 10.487424 42 1 0 4.648192 8.594795 4.955048 43 1 0 4.966111 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857421 5.754253 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255530 10 N 9.385756 14.711370 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576998 5.684849 5.049764 3.067694 3.808562 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883936 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928548 8.468975 7.352169 7.245706 27 C 6.088152 12.107264 9.480626 8.693845 8.580130 28 C 6.798244 12.317181 9.330745 9.185171 9.089408 29 C 6.343471 11.372959 8.116899 8.445528 8.379002 30 C 5.031726 10.113138 6.916577 7.058697 7.007978 31 C 8.225624 13.629196 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657133 6.222071 33 H 5.002721 6.055424 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964404 8.859380 7.198943 7.078546 39 H 6.773701 12.964047 10.508470 9.478857 9.348942 40 H 7.177346 11.726765 8.241363 9.072966 9.020304 41 H 4.984250 9.441401 5.972333 6.624800 6.607616 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689112 12.124309 16 C 4.544872 3.908194 3.598612 5.629370 12.991935 17 C 5.266905 4.541336 4.596011 6.678352 13.789566 18 C 5.977003 4.774631 5.097617 6.925939 13.765797 19 C 5.936587 4.298352 4.645998 6.192456 12.976789 20 C 5.276625 3.572544 3.634056 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332022 10.549313 9.482370 3.731145 4.842262 27 C 12.651909 11.771656 10.750409 4.874951 3.516312 28 C 13.065181 11.958827 11.054003 5.079759 2.596639 29 C 12.216096 10.946126 10.139619 4.228817 3.520029 30 C 10.846045 9.624319 8.787637 2.840785 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044961 34 H 4.345247 4.249981 3.708039 5.831786 13.223414 35 H 6.819033 5.675829 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748714 37 H 9.221612 8.922148 7.689552 3.348689 7.728853 38 H 11.177184 10.608861 9.457312 4.089598 5.640516 39 H 13.447104 12.675274 11.606791 5.838269 3.496379 40 H 12.713975 11.289620 10.589184 4.865102 3.502314 41 H 10.255451 8.880302 8.148335 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550539 10.032901 8.143143 7.334171 8.308102 27 C 12.817066 11.356737 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122818 10.992619 8.711863 7.961546 8.634238 30 C 10.779091 9.621234 7.369357 6.586028 7.302410 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211944 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764561 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926673 6.569236 5.719339 6.871108 38 H 11.522341 9.867810 8.189754 7.385172 8.449939 39 H 13.682598 12.140162 10.260375 9.483565 10.437554 40 H 12.512350 11.531960 9.160538 8.449953 8.999856 41 H 10.077619 9.080768 6.732664 5.969642 6.562232 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713990 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048745 10.088819 10.430401 9.805601 8.779357 27 C 10.275360 11.253235 11.503365 10.835433 9.863219 28 C 10.512875 11.390700 11.470437 10.711319 9.816814 29 C 9.563077 10.378013 10.344478 9.516558 8.661263 30 C 8.235258 9.107335 9.142949 8.332719 7.410637 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080573 5.342143 5.606370 5.494552 5.187972 33 H 4.342704 5.493369 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095118 10.202218 10.681319 10.143348 9.077812 39 H 11.158340 12.159856 12.469867 11.843459 10.861276 40 H 9.973820 10.692073 10.518524 9.628861 8.861473 41 H 7.565658 8.370773 8.294147 7.412835 6.527033 42 H 4.068833 5.030594 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300454 6.650927 7.248802 8.696739 34 H 3.901322 4.644150 6.322354 6.649232 8.022106 35 H 6.056277 7.133890 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811927 14.033679 13.027208 11.697749 33 H 9.555842 10.908423 11.468521 10.769626 9.398359 34 H 9.038780 10.321384 10.698953 9.861155 8.512344 35 H 11.270733 12.297689 12.211105 11.068546 9.921858 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339650 9.488956 9.597128 8.568690 7.281099 43 H 7.718105 8.967579 9.323444 8.503240 7.176475 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088312 5.278542 3.877396 0.000000 35 H 13.419809 6.261017 7.391812 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263585 7.076419 10.179766 38 H 4.588183 12.562387 9.287639 8.956625 11.550618 39 H 2.678195 14.696082 11.626623 11.137066 13.265673 40 H 2.681361 13.367244 11.395949 10.372159 11.184398 41 H 4.606064 10.951513 8.968746 7.955449 9.059513 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699452 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222618 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516253 10.423529 8.900893 43 H 3.316839 6.057360 7.686094 9.792414 9.029857 41 42 43 41 H 0.000000 42 H 6.538372 0.000000 43 H 6.659985 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698646842 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000045 -0.000026 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3428 2720. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000160 -0.000000075 -0.000000134 2 9 -0.000000527 0.000000251 0.000000266 3 9 -0.000000219 0.000000177 0.000000133 4 8 -0.000000225 0.000000096 -0.000000153 5 1 -0.000000044 0.000000105 -0.000000057 6 7 -0.000000501 0.000000383 -0.000000355 7 7 -0.000000428 0.000000322 -0.000000261 8 7 -0.000000370 0.000000273 -0.000000246 9 7 0.000000187 -0.000000125 0.000000048 10 7 0.000000860 -0.000000573 0.000000331 11 6 -0.000000543 0.000000435 -0.000000343 12 6 -0.000000305 0.000000280 -0.000000399 13 6 -0.000000220 0.000000170 -0.000000248 14 6 -0.000000117 0.000000139 -0.000000079 15 6 -0.000000304 0.000000174 0.000000071 16 6 -0.000000394 0.000000203 0.000000063 17 6 -0.000000493 0.000000172 0.000000170 18 6 -0.000000531 0.000000212 0.000000287 19 6 -0.000000438 0.000000185 0.000000249 20 6 -0.000000455 0.000000110 0.000000042 21 6 -0.000000060 0.000000015 -0.000000025 22 6 0.000000080 -0.000000003 -0.000000043 23 6 0.000000305 -0.000000151 -0.000000042 24 6 0.000000288 -0.000000172 -0.000000027 25 6 0.000000432 -0.000000281 0.000000103 26 6 0.000000567 -0.000000335 0.000000023 27 6 0.000000684 -0.000000429 0.000000130 28 6 0.000000657 -0.000000423 0.000000210 29 6 0.000000504 -0.000000342 0.000000213 30 6 0.000000407 -0.000000285 0.000000167 31 6 0.000000759 -0.000000527 0.000000238 32 1 -0.000000653 0.000000469 -0.000000310 33 1 -0.000000264 0.000000287 -0.000000400 34 1 -0.000000338 0.000000202 0.000000044 35 1 -0.000000605 0.000000211 0.000000397 36 1 -0.000000066 0.000000037 0.000000022 37 1 0.000000402 -0.000000182 -0.000000117 38 1 0.000000589 -0.000000302 -0.000000022 39 1 0.000000783 -0.000000450 0.000000074 40 1 0.000000496 -0.000000387 0.000000303 41 1 0.000000294 -0.000000233 0.000000191 42 1 -0.000000214 0.000000185 -0.000000197 43 1 -0.000000139 0.000000181 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000017 Search for a local minimum. Step number 192 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 192 DE= 1.55D-11 DEPred=-5.18D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.57524259D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002969 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08457 0.00000 0.00000 0.00005 0.00005 -3.08452 D80 0.05681 0.00000 0.00000 0.00005 0.00005 0.05686 D81 0.06742 0.00000 0.00000 0.00005 0.00005 0.06747 D82 -3.07439 0.00000 0.00000 0.00005 0.00005 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.401202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324020 7.730574 2 9 0 -0.344253 7.440166 1.384533 3 9 0 2.915357 10.184018 4.809391 4 8 0 2.686180 5.923226 5.016098 5 1 0 1.735404 5.738940 4.989465 6 7 0 5.236106 6.059175 1.637515 7 7 0 4.965885 8.136656 2.516512 8 7 0 4.761266 7.181191 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410725 1.445528 12 6 0 4.924329 5.954569 2.918374 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417229 3.178970 17 6 0 0.432389 8.130345 2.249844 18 6 0 0.407836 9.530795 2.237803 19 6 0 1.238048 10.189718 3.119849 20 6 0 2.024340 9.510131 4.007809 21 6 0 2.527476 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077584 6.425056 12.172562 27 6 0 0.734544 6.900029 13.431556 28 6 0 0.573809 8.280419 13.638679 29 6 0 0.762308 9.173456 12.570015 30 6 0 1.104869 8.688510 11.315134 31 6 0 0.219765 8.774271 14.936545 32 1 0 5.470912 7.871219 0.493522 33 1 0 4.804865 5.041982 3.483014 34 1 0 1.166298 6.335720 3.134647 35 1 0 -0.299553 10.040791 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592148 4.604222 9.982734 38 1 0 1.201888 5.356307 12.037513 39 1 0 0.591766 6.210781 14.256200 40 1 0 0.638811 10.238798 12.729905 41 1 0 1.251164 9.371923 10.487404 42 1 0 4.648197 8.594785 4.955047 43 1 0 4.966105 6.936344 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857415 5.754263 5.697457 4.235025 4.857267 7 N 6.547932 5.473941 3.695085 4.042803 4.722345 8 N 5.319716 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711370 11.616472 11.772659 11.665332 11 C 7.298887 5.590444 4.943441 4.638231 5.260904 12 C 5.576992 5.684859 5.049767 3.067693 3.808564 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390331 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928570 8.468973 7.352169 7.245714 27 C 6.088151 12.107283 9.480626 8.693845 8.580136 28 C 6.798244 12.317181 9.330748 9.185171 9.089407 29 C 6.343470 11.372941 8.116904 8.445527 8.378994 30 C 5.031726 10.113118 6.916582 7.058696 7.007969 31 C 8.225624 13.629196 10.574159 10.612583 10.509747 32 H 8.349443 5.898800 5.523280 5.657128 6.222068 33 H 5.002715 6.055437 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723243 5.253965 5.122581 38 H 4.416056 10.964443 8.859375 7.198943 7.078561 39 H 6.773700 12.964079 10.508468 9.478858 9.348953 40 H 7.177345 11.726731 8.241372 9.072965 9.020291 41 H 4.984249 9.441361 5.972342 6.624799 6.607600 42 H 4.950598 6.245500 2.355761 3.315187 4.079387 43 H 3.904142 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627488 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689112 12.124310 16 C 4.544879 3.908194 3.598615 5.629370 12.991935 17 C 5.266914 4.541336 4.596014 6.678352 13.789566 18 C 5.977013 4.774632 5.097621 6.925939 13.765798 19 C 5.936596 4.298355 4.646001 6.192457 12.976792 20 C 5.276631 3.572547 3.634060 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505342 8.025892 6.844111 2.312913 7.792434 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404388 26 C 11.332008 10.549302 9.482357 3.731144 4.842262 27 C 12.651897 11.771647 10.750398 4.874951 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216103 10.946138 10.139629 4.228818 3.520029 30 C 10.846052 9.624331 8.787647 2.840786 4.844834 31 C 14.470647 13.311252 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345253 4.249979 3.708041 5.831786 13.223413 35 H 6.819045 5.675831 6.109616 7.846292 14.431937 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221605 8.922145 7.689548 3.348689 7.728849 38 H 11.177160 10.608840 9.457287 4.089596 5.640516 39 H 13.447086 12.675259 11.606773 5.838268 3.496379 40 H 12.713989 11.289640 10.589201 4.865105 3.502314 41 H 10.255467 8.880324 8.148356 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015132 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610156 2.582516 1.401459 17 C 4.932902 5.035718 4.759309 3.858676 2.409051 18 C 5.341171 5.800972 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876995 7.209596 5.656111 4.771183 5.907399 24 C 9.076755 7.634821 5.698004 4.821300 5.816438 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550528 10.032886 8.143129 7.334169 8.308108 27 C 12.817057 11.356724 9.378813 8.593871 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122828 10.992625 8.711875 7.961548 8.634233 30 C 10.779101 9.621241 7.369370 6.586031 7.302405 31 C 14.461246 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544331 3.783497 3.837950 2.805651 2.179403 35 H 6.139048 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926667 6.569234 5.719339 6.871110 38 H 11.522320 9.867785 8.189729 7.385168 8.449950 39 H 13.682582 12.140142 10.260357 9.483563 10.437563 40 H 12.512368 11.531974 9.160557 8.449957 8.999848 41 H 10.077638 9.080785 6.732688 5.969647 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711422 8.311479 7.842808 6.713992 24 C 6.612310 7.705747 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173563 8.481152 7.461418 26 C 9.048758 10.088837 10.430418 9.805613 8.779364 27 C 10.275371 11.253251 11.503381 10.835445 9.863225 28 C 10.512875 11.390701 11.470439 10.711321 9.816816 29 C 9.563066 10.377999 10.344464 9.516551 8.661261 30 C 8.235246 9.107319 9.142934 8.332710 7.410633 31 C 11.874682 12.704811 12.722647 11.944651 11.101137 32 H 5.080574 5.342146 5.606375 5.494558 5.187977 33 H 4.342715 5.493381 6.405767 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743027 38 H 9.095141 10.202249 10.681348 10.143368 9.077821 39 H 11.158358 12.159881 12.469892 11.843476 10.861284 40 H 9.973801 10.692047 10.518500 9.628846 8.861467 41 H 7.565634 8.370741 8.294116 7.412815 6.527024 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650919 7.248795 8.696733 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250816 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076349 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474371 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811919 14.033681 13.027219 11.697759 33 H 9.555825 10.908407 11.468515 10.769630 9.398364 34 H 9.038793 10.321395 10.698953 9.861142 8.512330 35 H 11.270753 12.297708 12.211107 11.068530 9.921840 36 H 6.274913 7.346564 7.334564 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339636 9.488945 9.597131 8.568706 7.281117 43 H 7.718083 8.967560 9.323441 8.503253 7.176490 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088310 5.278541 3.877407 0.000000 35 H 13.419810 6.261023 7.391824 4.274613 0.000000 36 H 8.653610 6.856086 5.465400 4.526666 5.863207 37 H 6.619137 10.759331 7.263577 7.076421 10.179769 38 H 4.588183 12.562367 9.287611 8.956648 11.550653 39 H 2.678195 14.696068 11.626601 11.137084 13.265703 40 H 2.681361 13.367262 11.395960 10.372138 11.184367 41 H 4.606064 10.951532 8.968760 7.955424 9.059475 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516226 10.423510 8.900920 43 H 3.316838 6.057356 7.686055 9.792385 9.029882 41 42 43 41 H 0.000000 42 H 6.538405 0.000000 43 H 6.660016 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697037533 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000042 0.000024 -0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2656 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3229 1147. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 0.000000147 -0.000000024 -0.000000126 2 9 -0.000000562 0.000000220 0.000000228 3 9 -0.000000299 0.000000158 0.000000064 4 8 -0.000000051 0.000000163 -0.000000137 5 1 -0.000000227 0.000000079 -0.000000065 6 7 -0.000000451 0.000000427 -0.000000479 7 7 -0.000000487 0.000000305 -0.000000220 8 7 -0.000000297 0.000000318 -0.000000313 9 7 0.000000180 -0.000000087 0.000000017 10 7 0.000000864 -0.000000594 0.000000280 11 6 -0.000000538 0.000000362 -0.000000297 12 6 -0.000000396 0.000000358 -0.000000307 13 6 -0.000000201 0.000000189 -0.000000233 14 6 -0.000000212 0.000000130 -0.000000118 15 6 -0.000000299 0.000000047 0.000000024 16 6 -0.000000342 0.000000173 0.000000112 17 6 -0.000000450 0.000000318 0.000000257 18 6 -0.000000512 0.000000197 0.000000304 19 6 -0.000000555 0.000000150 0.000000146 20 6 -0.000000297 0.000000180 0.000000170 21 6 -0.000000040 0.000000049 -0.000000037 22 6 0.000000080 -0.000000073 -0.000000000 23 6 0.000000317 -0.000000165 -0.000000102 24 6 0.000000325 -0.000000189 0.000000046 25 6 0.000000421 -0.000000249 0.000000055 26 6 0.000000558 -0.000000322 0.000000055 27 6 0.000000664 -0.000000421 0.000000077 28 6 0.000000651 -0.000000446 0.000000177 29 6 0.000000535 -0.000000361 0.000000232 30 6 0.000000413 -0.000000286 0.000000155 31 6 0.000000759 -0.000000478 0.000000335 32 1 -0.000000650 0.000000457 -0.000000314 33 1 -0.000000265 0.000000244 -0.000000407 34 1 -0.000000339 0.000000171 0.000000018 35 1 -0.000000589 0.000000219 0.000000396 36 1 -0.000000080 0.000000033 0.000000060 37 1 0.000000398 -0.000000201 -0.000000104 38 1 0.000000572 -0.000000337 -0.000000036 39 1 0.000000769 -0.000000473 0.000000091 40 1 0.000000504 -0.000000356 0.000000308 41 1 0.000000313 -0.000000222 0.000000192 42 1 -0.000000236 0.000000189 -0.000000184 43 1 -0.000000097 0.000000148 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000022 Search for a local minimum. Step number 193 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 193 DE= -1.23D-11 DEPred=-4.40D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.60073046D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004036 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00006 -0.00006 -3.08458 D80 0.05686 -0.00000 0.00000 -0.00006 -0.00006 0.05679 D81 0.06747 -0.00000 0.00000 -0.00006 -0.00006 0.06740 D82 -3.07434 -0.00000 0.00000 -0.00006 -0.00006 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.990625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176984 5.324019 7.730579 2 9 0 -0.344253 7.440130 1.384538 3 9 0 2.915336 10.184018 4.809388 4 8 0 2.686196 5.923223 5.016103 5 1 0 1.735421 5.738930 4.989469 6 7 0 5.236110 6.059200 1.637507 7 7 0 4.965880 8.136677 2.516511 8 7 0 4.761267 7.181209 3.467743 9 7 0 1.865145 7.709362 8.759099 10 7 0 -0.067843 9.174048 15.990752 11 6 0 5.245778 7.410751 1.445525 12 6 0 4.924335 5.954589 2.918367 13 6 0 4.394761 7.545827 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114295 4.089123 16 6 0 1.182033 7.417210 3.178973 17 6 0 0.432384 8.130317 2.249847 18 6 0 0.407818 9.530767 2.237804 19 6 0 1.238024 10.189699 3.119848 20 6 0 2.024324 9.510121 4.007809 21 6 0 2.527479 7.837070 6.468331 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745910 5.482401 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077513 6.425052 12.172547 27 6 0 0.734473 6.900026 13.431540 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762379 9.173464 12.570030 30 6 0 1.104939 8.688516 11.315150 31 6 0 0.219766 8.774277 14.936543 32 1 0 5.470904 7.871248 0.493520 33 1 0 4.804877 5.042000 3.483004 34 1 0 1.166310 6.335701 3.134651 35 1 0 -0.299576 10.040757 1.586731 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592168 4.604220 9.982739 38 1 0 1.201756 5.356297 12.037486 39 1 0 0.591638 6.210776 14.256172 40 1 0 0.638936 10.238810 12.729932 41 1 0 1.251287 9.371931 10.487431 42 1 0 4.648191 8.594798 4.955047 43 1 0 4.966113 6.936358 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602546 0.968838 0.000000 6 N 6.857424 5.754251 5.697450 4.235028 4.857267 7 N 6.547938 5.473943 3.695081 4.042808 4.722349 8 N 5.319722 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665334 11 C 7.298894 5.590440 4.943435 4.638236 5.260906 12 C 5.577001 5.684847 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928539 8.468975 7.352169 7.245703 27 C 6.088152 12.107255 9.480626 8.693845 8.580128 28 C 6.798245 12.317179 9.330744 9.185171 9.089408 29 C 6.343471 11.372964 8.116896 8.445528 8.379005 30 C 5.031726 10.113144 6.916574 7.058697 7.007981 31 C 8.225625 13.629194 10.574155 10.612583 10.509749 32 H 8.349450 5.898799 5.523273 5.657134 6.222072 33 H 5.002724 6.055421 5.636490 2.759666 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964388 8.859382 7.198943 7.078541 39 H 6.773701 12.964034 10.508471 9.478857 9.348939 40 H 7.177346 11.726774 8.241360 9.072966 9.020308 41 H 4.984250 9.441413 5.972330 6.624801 6.607622 42 H 4.950600 6.245501 2.355764 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546309 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615692 14.421153 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822904 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558863 3.367585 2.991166 4.689111 12.124308 16 C 4.544870 3.908195 3.598611 5.629369 12.991934 17 C 5.266903 4.541336 4.596010 6.678350 13.789564 18 C 5.977001 4.774631 5.097617 6.925938 13.765794 19 C 5.936586 4.298352 4.645997 6.192455 12.976787 20 C 5.276623 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844118 2.312913 7.792436 24 C 8.911353 8.073191 7.028857 1.348192 6.880465 25 C 10.334499 9.380525 8.392558 2.446184 5.404389 26 C 11.332028 10.549317 9.482375 3.731146 4.842262 27 C 12.651914 11.771659 10.750413 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216094 10.946122 10.139616 4.228816 3.520029 30 C 10.846043 9.624315 8.787634 2.840784 4.844834 31 C 14.470650 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602577 14.044963 34 H 4.345246 4.249981 3.708039 5.831786 13.223414 35 H 6.819031 5.675829 6.109612 7.846290 14.431933 36 H 6.330981 4.816758 4.216970 2.561369 9.748713 37 H 9.221615 8.922149 7.689554 3.348689 7.728854 38 H 11.177193 10.608869 9.457321 4.089599 5.640515 39 H 13.447111 12.675280 11.606797 5.838270 3.496379 40 H 12.713970 11.289613 10.589178 4.865102 3.502314 41 H 10.255445 8.880294 8.148328 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546576 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026413 3.610155 2.582516 1.401459 17 C 4.932897 5.035706 4.759309 3.858676 2.409051 18 C 5.341164 5.800961 5.148469 4.392152 2.816230 19 C 5.156356 5.618331 4.455079 3.860368 2.410280 20 C 4.620651 4.715798 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455277 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877001 7.209605 5.656116 4.771184 5.907397 24 C 9.076759 7.634828 5.698007 4.821301 5.816436 25 C 10.440077 9.061157 7.016737 6.190188 7.090644 26 C 11.550544 10.032907 8.143149 7.334172 8.308099 27 C 12.817070 11.356742 9.378829 8.593873 9.504043 28 C 13.086505 11.800917 9.638317 8.875975 9.655148 29 C 12.122815 10.992617 8.711860 7.961545 8.634238 30 C 10.779088 9.621232 7.369353 6.586027 7.302411 31 C 14.461244 13.210608 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211943 34 H 4.544330 3.783487 3.837948 2.805651 2.179403 35 H 6.139041 6.764560 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701006 7.926676 6.569238 5.719339 6.871107 38 H 11.522350 9.867820 8.189764 7.385174 8.449935 39 H 13.682604 12.140169 10.260382 9.483566 10.437550 40 H 12.512344 11.531955 9.160531 8.449952 8.999858 41 H 10.077612 9.080762 6.732655 5.969641 6.562235 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512953 7.711416 8.311473 7.842804 6.713989 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048739 10.088811 10.430393 9.805595 8.779354 27 C 10.275355 11.253227 11.503357 10.835428 9.863216 28 C 10.512873 11.390698 11.470434 10.711316 9.816812 29 C 9.563079 10.378016 10.344481 9.516559 8.661263 30 C 8.235262 9.107339 9.142952 8.332720 7.410637 31 C 11.874681 12.704808 12.722643 11.944645 11.101132 32 H 5.080573 5.342143 5.606369 5.494551 5.187971 33 H 4.342702 5.493367 6.405754 6.273208 5.288762 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095109 10.202206 10.681307 10.143340 9.077808 39 H 11.158333 12.159845 12.469856 11.843452 10.861272 40 H 9.973826 10.692080 10.518531 9.628864 8.861474 41 H 7.565666 8.370783 8.294156 7.412840 6.527036 42 H 4.068833 5.030594 5.122520 4.188186 2.935942 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122522 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920416 10.076463 11.420408 33 H 4.680933 5.300455 6.650930 7.248804 8.696742 34 H 3.901322 4.644149 6.322352 6.649230 8.022105 35 H 6.056277 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128257 43 H 2.765435 3.474375 5.223354 5.385125 6.698594 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561571 13.811930 14.033679 13.027205 11.697745 33 H 9.555849 10.908429 11.468524 10.769625 9.398358 34 H 9.038774 10.321379 10.698953 9.861158 8.512348 35 H 11.270723 12.297680 12.211102 11.068550 9.921862 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230910 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339655 9.488960 9.597128 8.568684 7.281094 43 H 7.718114 8.967587 9.323446 8.503236 7.176471 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889403 4.169563 0.000000 34 H 12.088311 5.278542 3.877393 0.000000 35 H 13.419805 6.261016 7.391810 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526669 5.863210 37 H 6.619142 10.759338 7.263588 7.076418 10.179763 38 H 4.588183 12.562394 9.287649 8.956615 11.550603 39 H 2.678195 14.696088 11.626632 11.137059 13.265660 40 H 2.681361 13.367238 11.395946 10.372165 11.184407 41 H 4.606064 10.951506 8.968741 7.955457 9.059524 42 H 10.921237 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119607 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516263 10.423536 8.900884 43 H 3.316839 6.057362 7.686109 9.792426 9.029849 41 42 43 41 H 0.000000 42 H 6.538361 0.000000 43 H 6.659974 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698974699 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000056 -0.000033 0.000019 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2744 2509. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3248 1013. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.80D-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 0.000000159 -0.000000074 -0.000000133 2 9 -0.000000538 0.000000241 0.000000251 3 9 -0.000000290 0.000000110 0.000000074 4 8 -0.000000251 0.000000064 -0.000000163 5 1 -0.000000010 0.000000120 -0.000000055 6 7 -0.000000518 0.000000349 -0.000000276 7 7 -0.000000417 0.000000387 -0.000000282 8 7 -0.000000372 0.000000217 -0.000000263 9 7 0.000000178 -0.000000158 0.000000075 10 7 0.000000856 -0.000000566 0.000000349 11 6 -0.000000548 0.000000451 -0.000000346 12 6 -0.000000292 0.000000232 -0.000000439 13 6 -0.000000215 0.000000188 -0.000000215 14 6 -0.000000123 0.000000099 -0.000000042 15 6 -0.000000285 0.000000317 0.000000088 16 6 -0.000000407 0.000000173 0.000000053 17 6 -0.000000536 0.000000047 0.000000130 18 6 -0.000000552 0.000000237 0.000000250 19 6 -0.000000305 0.000000232 0.000000400 20 6 -0.000000413 0.000000149 0.000000054 21 6 -0.000000069 0.000000023 0.000000004 22 6 0.000000089 0.000000006 -0.000000063 23 6 0.000000304 -0.000000117 -0.000000037 24 6 0.000000291 -0.000000165 -0.000000041 25 6 0.000000435 -0.000000285 0.000000098 26 6 0.000000572 -0.000000334 0.000000005 27 6 0.000000690 -0.000000440 0.000000131 28 6 0.000000659 -0.000000412 0.000000203 29 6 0.000000503 -0.000000341 0.000000196 30 6 0.000000403 -0.000000292 0.000000178 31 6 0.000000758 -0.000000536 0.000000223 32 1 -0.000000652 0.000000476 -0.000000318 33 1 -0.000000261 0.000000323 -0.000000414 34 1 -0.000000338 0.000000190 0.000000045 35 1 -0.000000645 0.000000235 0.000000361 36 1 -0.000000062 0.000000025 0.000000010 37 1 0.000000404 -0.000000170 -0.000000126 38 1 0.000000594 -0.000000291 -0.000000018 39 1 0.000000787 -0.000000449 0.000000074 40 1 0.000000493 -0.000000397 0.000000301 41 1 0.000000288 -0.000000240 0.000000197 42 1 -0.000000217 0.000000186 -0.000000203 43 1 -0.000000147 0.000000187 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 Search for a local minimum. Step number 194 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 194 DE= -3.18D-12 DEPred=-7.99D-12 R= 3.98D-01 Trust test= 3.98D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.20992551D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004834 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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0.00000 0.00000 0.00008 0.00008 0.06748 D82 -3.07440 0.00000 0.00000 0.00008 0.00008 -3.07433 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00001 -0.00001 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.154613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176967 5.324020 7.730573 2 9 0 -0.344253 7.440173 1.384532 3 9 0 2.915362 10.184019 4.809391 4 8 0 2.686177 5.923226 5.016097 5 1 0 1.735401 5.738942 4.989465 6 7 0 5.236106 6.059169 1.637517 7 7 0 4.965886 8.136651 2.516512 8 7 0 4.761265 7.181188 3.467747 9 7 0 1.865141 7.709364 8.759097 10 7 0 -0.067845 9.174039 15.990754 11 6 0 5.245782 7.410720 1.445529 12 6 0 4.924328 5.954565 2.918376 13 6 0 4.394758 7.545814 4.820638 14 6 0 2.881727 7.326968 5.121203 15 6 0 1.988130 8.114307 4.089122 16 6 0 1.182030 7.417233 3.178969 17 6 0 0.432390 8.130350 2.249843 18 6 0 0.407840 9.530800 2.237802 19 6 0 1.238052 10.189722 3.119849 20 6 0 2.024343 9.510133 4.007809 21 6 0 2.527476 7.837072 6.468329 22 6 0 2.183977 7.111990 7.598933 23 6 0 1.745897 5.482403 9.372281 24 6 0 1.628202 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077598 6.425057 12.172565 27 6 0 0.734558 6.900029 13.431559 28 6 0 0.573809 8.280418 13.638679 29 6 0 0.762294 9.173455 12.570012 30 6 0 1.104855 8.688509 11.315131 31 6 0 0.219765 8.774269 14.936545 32 1 0 5.470914 7.871212 0.493523 33 1 0 4.804863 5.041979 3.483016 34 1 0 1.166295 6.335724 3.134646 35 1 0 -0.299548 10.040798 1.586730 36 1 0 2.528201 8.913196 6.597672 37 1 0 1.592145 4.604222 9.982733 38 1 0 1.201915 5.356309 12.037519 39 1 0 0.591791 6.210782 14.256206 40 1 0 0.638786 10.238796 12.729900 41 1 0 1.251140 9.371921 10.487398 42 1 0 4.648197 8.594783 4.955047 43 1 0 4.966103 6.936342 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271955 0.000000 5 H 2.807280 4.496074 4.602547 0.968837 0.000000 6 N 6.857413 5.754266 5.697458 4.235024 4.857266 7 N 6.547931 5.473942 3.695086 4.042802 4.722345 8 N 5.319715 5.520251 3.771520 2.878515 3.681244 9 N 2.616288 7.703122 4.777766 4.227817 4.255529 10 N 9.385755 14.711370 11.616473 11.772659 11.665331 11 C 7.298886 5.590446 4.943442 4.638230 5.260903 12 C 5.576990 5.684862 5.049768 3.067692 3.808564 13 C 4.280501 5.854589 3.024709 2.364370 3.219545 14 C 3.364119 4.937861 2.874212 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805273 2.529975 17 C 6.399800 1.352140 4.115093 4.195606 3.862925 18 C 7.141242 2.380008 3.650675 5.091595 4.869523 19 C 6.768707 3.615942 2.380746 4.888334 4.853067 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485619 6.655283 4.478257 4.390331 24 C 2.575649 8.616451 6.110572 4.933668 4.883935 25 C 4.012791 9.845780 7.107446 6.396317 6.323454 26 C 4.706611 10.928576 8.468973 7.352169 7.245716 27 C 6.088151 12.107289 9.480626 8.693845 8.580138 28 C 6.798243 12.317182 9.330749 9.185171 9.089406 29 C 6.343470 11.372936 8.116906 8.445527 8.378992 30 C 5.031726 10.113113 6.916584 7.058696 7.007966 31 C 8.225623 13.629196 10.574160 10.612583 10.509746 32 H 8.349441 5.898801 5.523282 5.657127 6.222067 33 H 5.002712 6.055441 5.636494 2.759668 3.489519 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131908 2.608857 4.554306 6.134290 5.850264 36 H 3.780081 6.131689 2.227741 3.386185 3.645648 37 H 2.435641 9.258580 7.723243 5.253965 5.122581 38 H 4.416055 10.964454 8.859374 7.198943 7.078565 39 H 6.773700 12.964087 10.508468 9.478858 9.348956 40 H 7.177345 11.726723 8.241375 9.072965 9.020288 41 H 4.984249 9.441351 5.972345 6.624799 6.607596 42 H 4.950598 6.245499 2.355760 3.315187 4.079386 43 H 3.904141 6.752723 3.907096 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363682 0.000000 9 N 8.050059 6.983342 6.055154 0.000000 10 N 15.615688 14.421159 13.568989 7.627488 0.000000 11 C 1.365153 1.323753 2.092082 8.062642 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358755 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413097 15 C 4.558871 3.367586 2.991170 4.689112 12.124311 16 C 4.544881 3.908194 3.598616 5.629370 12.991935 17 C 5.266917 4.541336 4.596015 6.678352 13.789566 18 C 5.977016 4.774633 5.097623 6.925940 13.765799 19 C 5.936599 4.298355 4.646002 6.192457 12.976793 20 C 5.276633 3.572547 3.634060 5.083586 12.168861 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779558 5.883872 4.869692 1.343314 8.930028 23 C 8.505339 8.025891 6.844110 2.312913 7.792433 24 C 8.911345 8.073188 7.028851 1.348192 6.880465 25 C 10.334492 9.380524 8.392553 2.446184 5.404388 26 C 11.332004 10.549299 9.482353 3.731144 4.842262 27 C 12.651894 11.771645 10.750394 4.874950 3.516312 28 C 13.065177 11.958830 11.054002 5.079760 2.596639 29 C 12.216105 10.946141 10.139632 4.228818 3.520029 30 C 10.846054 9.624334 8.787650 2.840787 4.844834 31 C 14.470646 13.311253 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508766 33 H 2.150934 3.246083 2.139708 6.602570 14.044953 34 H 4.345255 4.249979 3.708042 5.831785 13.223412 35 H 6.819048 5.675832 6.109618 7.846293 14.431939 36 H 6.330984 4.816762 4.216973 2.561370 9.748717 37 H 9.221603 8.922143 7.689546 3.348689 7.728849 38 H 11.177153 10.608834 9.457280 4.089595 5.640516 39 H 13.447080 12.675255 11.606768 5.838268 3.496379 40 H 12.713992 11.289646 10.589206 4.865105 3.502314 41 H 10.255471 8.880330 8.148362 2.475504 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015133 43 H 3.994596 3.239328 2.082120 4.546570 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302750 1.558043 0.000000 15 C 4.253930 3.828366 2.578791 1.575948 0.000000 16 C 4.418025 4.026425 3.610157 2.582516 1.401459 17 C 4.932903 5.035720 4.759310 3.858676 2.409051 18 C 5.341173 5.800975 5.148469 4.392152 2.816230 19 C 5.156365 5.618342 4.455079 3.860368 2.410280 20 C 4.620659 4.715807 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545878 3.576965 2.583063 3.655375 23 C 8.876993 7.209594 5.656110 4.771183 5.907400 24 C 9.076754 7.634820 5.698003 4.821300 5.816438 25 C 10.440075 9.061149 7.016733 6.190188 7.090646 26 C 11.550524 10.032882 8.143125 7.334169 8.308110 27 C 12.817054 11.356720 9.378809 8.593871 9.504054 28 C 13.086505 11.800911 9.638316 8.875975 9.655151 29 C 12.122831 10.992627 8.711877 7.961549 8.634232 30 C 10.779104 9.621243 7.369373 6.586031 7.302403 31 C 14.461246 13.210602 11.012322 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406360 4.211954 34 H 4.544332 3.783499 3.837950 2.805651 2.179403 35 H 6.139051 6.764574 6.222509 5.475206 3.899590 36 H 6.015585 5.294538 2.917468 2.195691 2.687513 37 H 9.700998 7.926664 6.569233 5.719339 6.871110 38 H 11.522314 9.867777 8.189722 7.385166 8.449953 39 H 13.682578 12.140136 10.260351 9.483562 10.437565 40 H 12.512373 11.531977 9.160563 8.449958 8.999846 41 H 10.077643 9.080789 6.732695 5.969648 6.562217 42 H 3.751777 3.345896 1.087489 2.180684 2.838422 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366955 0.000000 21 C 3.578599 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719954 6.143861 5.516284 4.321196 23 C 6.512958 7.711423 8.311480 7.842809 6.713993 24 C 6.612311 7.705747 8.076701 7.444530 6.350606 25 C 7.919045 8.924043 9.173564 8.481153 7.461419 26 C 9.048762 10.088842 10.430423 9.805616 8.779366 27 C 10.275374 11.253255 11.503386 10.835448 9.863227 28 C 10.512875 11.390702 11.470440 10.711323 9.816817 29 C 9.563063 10.377995 10.344461 9.516550 8.661260 30 C 8.235243 9.107315 9.142931 8.332708 7.410633 31 C 11.874682 12.704812 12.722648 11.944652 11.101138 32 H 5.080575 5.342147 5.606377 5.494560 5.187978 33 H 4.342718 5.493385 6.405770 6.273220 5.288771 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967065 4.889671 4.887313 3.922914 2.705105 37 H 7.373766 8.577656 9.255144 8.855640 7.743027 38 H 9.095147 10.202258 10.681356 10.143373 9.077823 39 H 11.158363 12.159888 12.469899 11.843481 10.861287 40 H 9.973796 10.692041 10.518493 9.628842 8.861466 41 H 7.565627 8.370733 8.294108 7.412810 6.527022 42 H 4.068831 5.030592 5.122517 4.188182 2.935939 43 H 4.478336 5.719134 6.190015 5.501708 4.192967 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052623 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444951 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566188 4.981648 3.770207 2.428847 30 C 5.122527 4.178522 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642777 5.716901 4.240822 32 H 6.660578 7.865572 9.920408 10.076459 11.420406 33 H 4.680933 5.300449 6.650916 7.248793 8.696731 34 H 3.901320 4.644149 6.322356 6.649232 8.022106 35 H 6.056276 7.133890 9.250817 8.982450 10.017719 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071017 4.664931 3.412207 40 H 6.967259 6.204140 5.926430 4.637627 3.412122 41 H 4.487507 3.784271 4.076349 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474369 5.223343 5.385115 6.698585 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561553 13.811916 14.033681 13.027222 11.697762 33 H 9.555819 10.908402 11.468513 10.769631 9.398365 34 H 9.038796 10.321397 10.698952 9.861139 8.512327 35 H 11.270759 12.297714 12.211108 11.068526 9.921835 36 H 6.274912 7.346564 7.334564 6.233378 4.932628 37 H 2.894057 4.230908 5.283688 5.316065 4.323671 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339632 9.488942 9.597132 8.568711 7.281122 43 H 7.718076 8.967554 9.323440 8.503256 7.176493 31 32 33 34 35 31 C 0.000000 32 H 15.394511 0.000000 33 H 12.889392 4.169563 0.000000 34 H 12.088310 5.278541 3.877411 0.000000 35 H 13.419811 6.261025 7.391828 4.274613 0.000000 36 H 8.653611 6.856087 5.465400 4.526665 5.863206 37 H 6.619136 10.759330 7.263574 7.076421 10.179770 38 H 4.588183 12.562362 9.287602 8.956654 11.550663 39 H 2.678195 14.696064 11.626594 11.137089 13.265712 40 H 2.681361 13.367267 11.395963 10.372132 11.184360 41 H 4.606064 10.951537 8.968764 7.955417 9.059466 42 H 10.921242 4.594084 3.848874 4.532201 6.157654 43 H 10.699448 5.142673 2.790219 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633431 2.222624 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552200 6.340681 4.963384 4.307750 0.000000 41 H 4.119622 4.806446 4.304700 4.963008 2.480980 42 H 2.700739 7.109266 8.516219 10.423505 8.900927 43 H 3.316837 6.057354 7.686044 9.792377 9.029888 41 42 43 41 H 0.000000 42 H 6.538414 0.000000 43 H 6.660024 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1696574403 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000067 0.000039 -0.000022 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3352 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2528 1738. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.22D-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 0.000000143 -0.000000005 -0.000000124 2 9 -0.000000570 0.000000220 0.000000223 3 9 -0.000000374 0.000000110 -0.000000004 4 8 -0.000000013 0.000000176 -0.000000128 5 1 -0.000000271 0.000000073 -0.000000069 6 7 -0.000000448 0.000000410 -0.000000472 7 7 -0.000000499 0.000000324 -0.000000237 8 7 -0.000000281 0.000000288 -0.000000311 9 7 0.000000182 -0.000000082 -0.000000001 10 7 0.000000857 -0.000000591 0.000000289 11 6 -0.000000535 0.000000366 -0.000000283 12 6 -0.000000409 0.000000381 -0.000000320 13 6 -0.000000193 0.000000203 -0.000000204 14 6 -0.000000239 0.000000120 -0.000000111 15 6 -0.000000311 0.000000074 -0.000000002 16 6 -0.000000323 0.000000168 0.000000134 17 6 -0.000000449 0.000000308 0.000000263 18 6 -0.000000514 0.000000185 0.000000302 19 6 -0.000000549 0.000000171 0.000000153 20 6 -0.000000208 0.000000207 0.000000248 21 6 -0.000000038 0.000000065 -0.000000027 22 6 0.000000088 -0.000000086 -0.000000013 23 6 0.000000321 -0.000000182 -0.000000131 24 6 0.000000328 -0.000000176 0.000000070 25 6 0.000000421 -0.000000235 0.000000042 26 6 0.000000551 -0.000000318 0.000000102 27 6 0.000000654 -0.000000333 0.000000083 28 6 0.000000643 -0.000000438 0.000000189 29 6 0.000000523 -0.000000420 0.000000301 30 6 0.000000400 -0.000000263 0.000000184 31 6 0.000000801 -0.000000520 0.000000218 32 1 -0.000000647 0.000000454 -0.000000320 33 1 -0.000000264 0.000000244 -0.000000411 34 1 -0.000000340 0.000000160 0.000000007 35 1 -0.000000595 0.000000230 0.000000383 36 1 -0.000000082 0.000000016 0.000000064 37 1 0.000000396 -0.000000217 -0.000000093 38 1 0.000000574 -0.000000352 -0.000000042 39 1 0.000000774 -0.000000475 0.000000077 40 1 0.000000507 -0.000000368 0.000000297 41 1 0.000000315 -0.000000221 0.000000185 42 1 -0.000000241 0.000000189 -0.000000183 43 1 -0.000000087 0.000000141 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000026 Search for a local minimum. Step number 195 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 195 DE= -2.00D-11 DEPred=-1.15D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-8.74592547D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003779 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00001 0.00001 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00001 0.00001 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 -0.00000 0.12343 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87742 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 -0.00000 0.00000 -0.00000 -0.00000 3.05657 D55 0.05696 -0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 0.00000 0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D63 -3.11849 0.00000 0.00000 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-0.00006 0.06742 D82 -3.07433 -0.00000 0.00000 -0.00006 -0.00006 -3.07439 D83 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.236148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344251 7.440139 1.384535 3 9 0 2.915341 10.184018 4.809389 4 8 0 2.686191 5.923224 5.016102 5 1 0 1.735415 5.738933 4.989468 6 7 0 5.236108 6.059194 1.637509 7 7 0 4.965882 8.136672 2.516512 8 7 0 4.761266 7.181205 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990753 11 6 0 5.245779 7.410745 1.445526 12 6 0 4.924332 5.954585 2.918369 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089122 16 6 0 1.182033 7.417215 3.178971 17 6 0 0.432386 8.130324 2.249845 18 6 0 0.407824 9.530774 2.237802 19 6 0 1.238031 10.189704 3.119847 20 6 0 2.024328 9.510124 4.007808 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372285 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077532 6.425053 12.172552 27 6 0 0.734492 6.900027 13.431544 28 6 0 0.573810 8.280422 13.638679 29 6 0 0.762360 9.173462 12.570026 30 6 0 1.104921 8.688514 11.315146 31 6 0 0.219767 8.774275 14.936544 32 1 0 5.470907 7.871242 0.493522 33 1 0 4.804872 5.041995 3.483006 34 1 0 1.166307 6.335705 3.134649 35 1 0 -0.299568 10.040765 1.586729 36 1 0 2.528196 8.913195 6.597673 37 1 0 1.592163 4.604221 9.982738 38 1 0 1.201791 5.356300 12.037493 39 1 0 0.591672 6.210777 14.256180 40 1 0 0.638904 10.238807 12.729925 41 1 0 1.251255 9.371929 10.487425 42 1 0 4.648192 8.594794 4.955048 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857422 5.754252 5.697451 4.235027 4.857267 7 N 6.547936 5.473942 3.695081 4.042807 4.722348 8 N 5.319720 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703123 4.777766 4.227816 4.255530 10 N 9.385756 14.711371 11.616468 11.772659 11.665333 11 C 7.298892 5.590440 4.943436 4.638235 5.260906 12 C 5.576998 5.684848 5.049763 3.067694 3.808562 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115092 4.195605 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933668 4.883936 25 C 4.012792 9.845777 7.107444 6.396316 6.323454 26 C 4.706612 10.928549 8.468975 7.352169 7.245706 27 C 6.088152 12.107264 9.480626 8.693845 8.580130 28 C 6.798244 12.317181 9.330745 9.185171 9.089408 29 C 6.343471 11.372960 8.116899 8.445528 8.379003 30 C 5.031726 10.113139 6.916577 7.058697 7.007978 31 C 8.225624 13.629196 10.574156 10.612582 10.509748 32 H 8.349448 5.898799 5.523274 5.657133 6.222072 33 H 5.002721 6.055422 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131905 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964404 8.859380 7.198943 7.078547 39 H 6.773701 12.964047 10.508470 9.478857 9.348942 40 H 7.177346 11.726765 8.241363 9.072966 9.020304 41 H 4.984250 9.441401 5.972333 6.624800 6.607617 42 H 4.950598 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689112 12.124309 16 C 4.544871 3.908194 3.598611 5.629370 12.991935 17 C 5.266904 4.541336 4.596010 6.678352 13.789566 18 C 5.977002 4.774630 5.097617 6.925939 13.765797 19 C 5.936586 4.298352 4.645997 6.192457 12.976790 20 C 5.276624 3.572544 3.634056 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380524 8.392557 2.446184 5.404389 26 C 11.332022 10.549313 9.482370 3.731145 4.842262 27 C 12.651909 11.771656 10.750409 4.874951 3.516312 28 C 13.065181 11.958827 11.054003 5.079759 2.596639 29 C 12.216096 10.946126 10.139619 4.228817 3.520029 30 C 10.846045 9.624318 8.787637 2.840785 4.844834 31 C 14.470649 13.311248 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044961 34 H 4.345246 4.249981 3.708039 5.831787 13.223415 35 H 6.819032 5.675829 6.109612 7.846293 14.431937 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221612 8.922148 7.689552 3.348689 7.728853 38 H 11.177184 10.608861 9.457312 4.089598 5.640515 39 H 13.447104 12.675274 11.606791 5.838269 3.496379 40 H 12.713975 11.289620 10.589184 4.865102 3.502314 41 H 10.255451 8.880301 8.148335 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610155 2.582516 1.401459 17 C 4.932897 5.035707 4.759309 3.858676 2.409051 18 C 5.341164 5.800961 5.148468 4.392152 2.816230 19 C 5.156356 5.618331 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209603 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550539 10.032902 8.143143 7.334171 8.308102 27 C 12.817066 11.356737 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638316 8.875975 9.655150 29 C 12.122818 10.992619 8.711863 7.961546 8.634238 30 C 10.779091 9.621234 7.369357 6.586028 7.302410 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079770 2.868206 3.406357 4.211944 34 H 4.544330 3.783488 3.837948 2.805651 2.179403 35 H 6.139041 6.764560 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926673 6.569236 5.719339 6.871108 38 H 11.522342 9.867811 8.189754 7.385172 8.449939 39 H 13.682598 12.140162 10.260375 9.483565 10.437554 40 H 12.512350 11.531960 9.160538 8.449953 8.999857 41 H 10.077618 9.080768 6.732664 5.969642 6.562232 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719219 5.025827 4.290675 3.017687 22 C 4.542373 5.719953 6.143860 5.516284 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350604 25 C 7.919043 8.924041 9.173561 8.481149 7.461417 26 C 9.048745 10.088819 10.430401 9.805601 8.779358 27 C 10.275360 11.253235 11.503365 10.835434 9.863219 28 C 10.512875 11.390701 11.470437 10.711319 9.816814 29 C 9.563077 10.378014 10.344478 9.516559 8.661263 30 C 8.235259 9.107336 9.142950 8.332719 7.410637 31 C 11.874682 12.704811 12.722646 11.944648 11.101134 32 H 5.080573 5.342143 5.606369 5.494552 5.187972 33 H 4.342703 5.493368 6.405755 6.273208 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577653 9.255141 8.855637 7.743025 38 H 9.095118 10.202218 10.681319 10.143349 9.077812 39 H 11.158340 12.159856 12.469867 11.843460 10.861276 40 H 9.973820 10.692074 10.518525 9.628861 8.861473 41 H 7.565659 8.370774 8.294148 7.412835 6.527034 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300454 6.650927 7.248802 8.696740 34 H 3.901322 4.644150 6.322354 6.649232 8.022106 35 H 6.056277 7.133890 9.250812 8.982447 10.017716 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713226 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561567 13.811927 14.033679 13.027208 11.697749 33 H 9.555842 10.908423 11.468521 10.769627 9.398359 34 H 9.038780 10.321384 10.698954 9.861155 8.512344 35 H 11.270733 12.297690 12.211106 11.068547 9.921859 36 H 6.274915 7.346565 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568689 7.281099 43 H 7.718105 8.967579 9.323444 8.503240 7.176475 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088312 5.278542 3.877394 0.000000 35 H 13.419809 6.261016 7.391811 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863210 37 H 6.619140 10.759336 7.263585 7.076419 10.179766 38 H 4.588183 12.562387 9.287639 8.956625 11.550618 39 H 2.678195 14.696082 11.626624 11.137067 13.265674 40 H 2.681361 13.367244 11.395950 10.372159 11.184399 41 H 4.606064 10.951512 8.968746 7.955450 9.059514 42 H 10.921237 4.594084 3.848875 4.532202 6.157657 43 H 10.699452 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119610 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516253 10.423528 8.900893 43 H 3.316839 6.057360 7.686094 9.792414 9.029857 41 42 43 41 H 0.000000 42 H 6.538372 0.000000 43 H 6.659985 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698813492 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000053 -0.000031 0.000017 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3296 1825. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 5.08D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.45D-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 0.000000167 -0.000000075 -0.000000158 2 9 -0.000000524 0.000000254 0.000000269 3 9 -0.000000205 0.000000181 0.000000144 4 8 -0.000000247 0.000000091 -0.000000155 5 1 -0.000000022 0.000000107 -0.000000056 6 7 -0.000000502 0.000000377 -0.000000357 7 7 -0.000000426 0.000000306 -0.000000252 8 7 -0.000000374 0.000000280 -0.000000254 9 7 0.000000195 -0.000000112 0.000000021 10 7 0.000000856 -0.000000566 0.000000351 11 6 -0.000000545 0.000000450 -0.000000346 12 6 -0.000000303 0.000000281 -0.000000389 13 6 -0.000000222 0.000000167 -0.000000254 14 6 -0.000000112 0.000000155 -0.000000063 15 6 -0.000000312 0.000000183 0.000000062 16 6 -0.000000393 0.000000213 0.000000065 17 6 -0.000000489 0.000000169 0.000000171 18 6 -0.000000526 0.000000227 0.000000292 19 6 -0.000000432 0.000000152 0.000000254 20 6 -0.000000485 0.000000101 0.000000019 21 6 -0.000000062 0.000000007 -0.000000028 22 6 0.000000082 0.000000010 -0.000000053 23 6 0.000000305 -0.000000170 -0.000000035 24 6 0.000000283 -0.000000161 -0.000000018 25 6 0.000000432 -0.000000276 0.000000105 26 6 0.000000563 -0.000000358 0.000000045 27 6 0.000000679 -0.000000394 0.000000147 28 6 0.000000646 -0.000000405 0.000000252 29 6 0.000000498 -0.000000360 0.000000239 30 6 0.000000405 -0.000000255 0.000000170 31 6 0.000000777 -0.000000558 0.000000160 32 1 -0.000000654 0.000000469 -0.000000310 33 1 -0.000000264 0.000000289 -0.000000400 34 1 -0.000000339 0.000000210 0.000000047 35 1 -0.000000603 0.000000206 0.000000402 36 1 -0.000000064 0.000000029 0.000000019 37 1 0.000000399 -0.000000196 -0.000000105 38 1 0.000000593 -0.000000307 -0.000000029 39 1 0.000000786 -0.000000452 0.000000062 40 1 0.000000499 -0.000000395 0.000000292 41 1 0.000000295 -0.000000238 0.000000186 42 1 -0.000000214 0.000000177 -0.000000198 43 1 -0.000000143 0.000000186 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000021 Search for a local minimum. Step number 196 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 196 DE= 3.41D-11 DEPred=-7.24D-12 R=-4.71D+00 Trust test=-4.71D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.94539052D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003212 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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0.00000 0.00000 0.00005 0.00005 0.06747 D82 -3.07439 0.00000 0.00000 0.00005 0.00005 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.197343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324020 7.730574 2 9 0 -0.344252 7.440168 1.384533 3 9 0 2.915359 10.184018 4.809391 4 8 0 2.686179 5.923226 5.016098 5 1 0 1.735403 5.738941 4.989465 6 7 0 5.236106 6.059174 1.637515 7 7 0 4.965885 8.136655 2.516512 8 7 0 4.761265 7.181191 3.467746 9 7 0 1.865142 7.709363 8.759097 10 7 0 -0.067845 9.174040 15.990753 11 6 0 5.245782 7.410724 1.445528 12 6 0 4.924328 5.954568 2.918374 13 6 0 4.394759 7.545815 4.820638 14 6 0 2.881727 7.326967 5.121204 15 6 0 1.988130 8.114306 4.089122 16 6 0 1.182031 7.417230 3.178970 17 6 0 0.432390 8.130346 2.249844 18 6 0 0.407837 9.530796 2.237803 19 6 0 1.238049 10.189719 3.119849 20 6 0 2.024341 9.510132 4.007809 21 6 0 2.527476 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077588 6.425057 12.172564 27 6 0 0.734548 6.900029 13.431557 28 6 0 0.573809 8.280419 13.638679 29 6 0 0.762304 9.173456 12.570014 30 6 0 1.104865 8.688510 11.315133 31 6 0 0.219765 8.774270 14.936544 32 1 0 5.470912 7.871218 0.493523 33 1 0 4.804864 5.041981 3.483014 34 1 0 1.166297 6.335721 3.134647 35 1 0 -0.299551 10.040793 1.586730 36 1 0 2.528201 8.913195 6.597672 37 1 0 1.592147 4.604222 9.982734 38 1 0 1.201896 5.356307 12.037515 39 1 0 0.591773 6.210782 14.256202 40 1 0 0.638803 10.238797 12.729903 41 1 0 1.251157 9.371922 10.487402 42 1 0 4.648197 8.594784 4.955047 43 1 0 4.966104 6.936343 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148908 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496074 4.602547 0.968837 0.000000 6 N 6.857415 5.754263 5.697456 4.235025 4.857267 7 N 6.547932 5.473941 3.695085 4.042803 4.722345 8 N 5.319716 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385755 14.711370 11.616472 11.772659 11.665331 11 C 7.298887 5.590444 4.943441 4.638231 5.260904 12 C 5.576992 5.684859 5.049767 3.067693 3.808564 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141242 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485618 6.655283 4.478257 4.390331 24 C 2.575649 8.616451 6.110572 4.933669 4.883935 25 C 4.012792 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928572 8.468973 7.352169 7.245715 27 C 6.088151 12.107285 9.480625 8.693846 8.580137 28 C 6.798244 12.317181 9.330748 9.185171 9.089406 29 C 6.343470 11.372939 8.116905 8.445527 8.378994 30 C 5.031726 10.113117 6.916582 7.058696 7.007968 31 C 8.225623 13.629195 10.574159 10.612582 10.509746 32 H 8.349443 5.898800 5.523280 5.657128 6.222068 33 H 5.002714 6.055437 5.636493 2.759668 3.489519 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258580 7.723244 5.253965 5.122581 38 H 4.416056 10.964446 8.859375 7.198944 7.078562 39 H 6.773700 12.964081 10.508468 9.478858 9.348954 40 H 7.177345 11.726729 8.241372 9.072965 9.020290 41 H 4.984249 9.441358 5.972342 6.624799 6.607599 42 H 4.950598 6.245499 2.355761 3.315187 4.079387 43 H 3.904142 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062642 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683713 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689112 12.124310 16 C 4.544879 3.908193 3.598615 5.629370 12.991935 17 C 5.266914 4.541336 4.596014 6.678352 13.789566 18 C 5.977013 4.774632 5.097621 6.925939 13.765798 19 C 5.936596 4.298354 4.646001 6.192457 12.976792 20 C 5.276631 3.572547 3.634060 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505341 8.025892 6.844111 2.312913 7.792433 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404388 26 C 11.332008 10.549301 9.482356 3.731144 4.842262 27 C 12.651897 11.771647 10.750397 4.874951 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216104 10.946139 10.139630 4.228818 3.520029 30 C 10.846053 9.624332 8.787648 2.840787 4.844833 31 C 14.470647 13.311252 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345253 4.249979 3.708041 5.831786 13.223413 35 H 6.819045 5.675831 6.109616 7.846292 14.431938 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221605 8.922144 7.689548 3.348689 7.728849 38 H 11.177159 10.608838 9.457286 4.089596 5.640516 39 H 13.447085 12.675258 11.606772 5.838268 3.496379 40 H 12.713990 11.289642 10.589203 4.865105 3.502314 41 H 10.255468 8.880326 8.148358 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015132 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610156 2.582516 1.401459 17 C 4.932902 5.035718 4.759309 3.858676 2.409051 18 C 5.341171 5.800972 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876994 7.209596 5.656111 4.771183 5.907399 24 C 9.076755 7.634821 5.698004 4.821300 5.816438 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550527 10.032885 8.143128 7.334169 8.308109 27 C 12.817056 11.356723 9.378812 8.593871 9.504053 28 C 13.086505 11.800912 9.638316 8.875975 9.655150 29 C 12.122829 10.992626 8.711875 7.961548 8.634233 30 C 10.779102 9.621242 7.369371 6.586031 7.302404 31 C 14.461245 13.210603 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544331 3.783497 3.837950 2.805651 2.179403 35 H 6.139048 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926667 6.569234 5.719339 6.871110 38 H 11.522319 9.867783 8.189727 7.385168 8.449951 39 H 13.682581 12.140141 10.260355 9.483562 10.437564 40 H 12.512369 11.531975 9.160559 8.449957 8.999847 41 H 10.077639 9.080786 6.732690 5.969647 6.562219 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512958 7.711422 8.311479 7.842809 6.713992 24 C 6.612311 7.705747 8.076701 7.444530 6.350605 25 C 7.919044 8.924043 9.173563 8.481152 7.461419 26 C 9.048759 10.088838 10.430420 9.805614 8.779364 27 C 10.275372 11.253252 11.503382 10.835446 9.863225 28 C 10.512875 11.390702 11.470439 10.711322 9.816816 29 C 9.563065 10.377997 10.344464 9.516550 8.661260 30 C 8.235245 9.107318 9.142933 8.332709 7.410633 31 C 11.874682 12.704811 12.722647 11.944651 11.101137 32 H 5.080574 5.342145 5.606375 5.494558 5.187977 33 H 4.342715 5.493381 6.405767 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373766 8.577656 9.255144 8.855639 7.743027 38 H 9.095143 10.202252 10.681351 10.143369 9.077822 39 H 11.158360 12.159884 12.469894 11.843478 10.861285 40 H 9.973799 10.692045 10.518498 9.628844 8.861467 41 H 7.565632 8.370738 8.294114 7.412813 6.527024 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122527 4.178522 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650919 7.248795 8.696733 34 H 3.901320 4.644149 6.322356 6.649232 8.022106 35 H 6.056276 7.133890 9.250816 8.982449 10.017718 36 H 1.083869 2.089343 4.481160 3.886035 4.940411 37 H 4.865922 3.510224 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071018 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076349 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128257 43 H 2.765433 3.474370 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811918 14.033681 13.027220 11.697760 33 H 9.555824 10.908406 11.468515 10.769631 9.398365 34 H 9.038794 10.321396 10.698952 9.861141 8.512329 35 H 11.270755 12.297710 12.211107 11.068528 9.921838 36 H 6.274912 7.346564 7.334564 6.233377 4.932627 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339635 9.488944 9.597131 8.568707 7.281118 43 H 7.718081 8.967558 9.323441 8.503254 7.176491 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088310 5.278541 3.877408 0.000000 35 H 13.419810 6.261023 7.391824 4.274613 0.000000 36 H 8.653610 6.856086 5.465400 4.526666 5.863207 37 H 6.619137 10.759331 7.263577 7.076421 10.179769 38 H 4.588183 12.562366 9.287609 8.956650 11.550656 39 H 2.678195 14.696067 11.626600 11.137086 13.265706 40 H 2.681361 13.367263 11.395961 10.372136 11.184365 41 H 4.606064 10.951533 8.968761 7.955422 9.059472 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119620 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516224 10.423508 8.900922 43 H 3.316838 6.057355 7.686052 9.792383 9.029884 41 42 43 41 H 0.000000 42 H 6.538408 0.000000 43 H 6.660019 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697135990 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000045 0.000026 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1796 702. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 0.000000146 -0.000000022 -0.000000124 2 9 -0.000000563 0.000000219 0.000000226 3 9 -0.000000291 0.000000166 0.000000071 4 8 -0.000000041 0.000000164 -0.000000138 5 1 -0.000000238 0.000000077 -0.000000066 6 7 -0.000000447 0.000000430 -0.000000488 7 7 -0.000000490 0.000000302 -0.000000215 8 7 -0.000000294 0.000000323 -0.000000319 9 7 0.000000178 -0.000000084 0.000000025 10 7 0.000000864 -0.000000594 0.000000279 11 6 -0.000000538 0.000000357 -0.000000297 12 6 -0.000000400 0.000000362 -0.000000302 13 6 -0.000000200 0.000000189 -0.000000233 14 6 -0.000000215 0.000000135 -0.000000124 15 6 -0.000000296 0.000000029 0.000000026 16 6 -0.000000342 0.000000171 0.000000110 17 6 -0.000000447 0.000000329 0.000000262 18 6 -0.000000511 0.000000198 0.000000305 19 6 -0.000000565 0.000000145 0.000000136 20 6 -0.000000301 0.000000184 0.000000166 21 6 -0.000000037 0.000000049 -0.000000044 22 6 0.000000078 -0.000000084 0.000000008 23 6 0.000000316 -0.000000162 -0.000000102 24 6 0.000000327 -0.000000195 0.000000049 25 6 0.000000421 -0.000000250 0.000000051 26 6 0.000000557 -0.000000325 0.000000060 27 6 0.000000662 -0.000000408 0.000000071 28 6 0.000000649 -0.000000446 0.000000181 29 6 0.000000535 -0.000000372 0.000000240 30 6 0.000000413 -0.000000282 0.000000155 31 6 0.000000762 -0.000000480 0.000000330 32 1 -0.000000650 0.000000456 -0.000000313 33 1 -0.000000265 0.000000241 -0.000000407 34 1 -0.000000340 0.000000170 0.000000017 35 1 -0.000000587 0.000000217 0.000000397 36 1 -0.000000081 0.000000038 0.000000062 37 1 0.000000399 -0.000000196 -0.000000107 38 1 0.000000572 -0.000000336 -0.000000038 39 1 0.000000769 -0.000000477 0.000000090 40 1 0.000000506 -0.000000352 0.000000305 41 1 0.000000315 -0.000000222 0.000000191 42 1 -0.000000236 0.000000192 -0.000000183 43 1 -0.000000095 0.000000146 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000024 Search for a local minimum. Step number 197 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 197 DE= -6.82D-12 DEPred=-5.20D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.46786399D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004539 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 3.38795 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00001 0.00001 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00007 -0.00007 -3.08459 D80 0.05686 -0.00000 0.00000 -0.00007 -0.00007 0.05679 D81 0.06747 -0.00000 0.00000 -0.00007 -0.00007 0.06740 D82 -3.07434 -0.00000 0.00000 -0.00007 -0.00007 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.008845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176985 5.324018 7.730579 2 9 0 -0.344253 7.440128 1.384538 3 9 0 2.915335 10.184018 4.809388 4 8 0 2.686197 5.923223 5.016103 5 1 0 1.735422 5.738930 4.989470 6 7 0 5.236110 6.059202 1.637506 7 7 0 4.965879 8.136678 2.516511 8 7 0 4.761267 7.181210 3.467743 9 7 0 1.865145 7.709362 8.759099 10 7 0 -0.067843 9.174049 15.990751 11 6 0 5.245778 7.410753 1.445524 12 6 0 4.924336 5.954591 2.918367 13 6 0 4.394761 7.545828 4.820636 14 6 0 2.881732 7.326967 5.121206 15 6 0 1.988126 8.114294 4.089123 16 6 0 1.182033 7.417209 3.178973 17 6 0 0.432384 8.130316 2.249847 18 6 0 0.407817 9.530766 2.237804 19 6 0 1.238022 10.189698 3.119848 20 6 0 2.024323 9.510121 4.007809 21 6 0 2.527479 7.837070 6.468331 22 6 0 2.183986 7.111988 7.598936 23 6 0 1.745911 5.482401 9.372286 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077508 6.425052 12.172547 27 6 0 0.734468 6.900026 13.431539 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762383 9.173464 12.570031 30 6 0 1.104943 8.688516 11.315151 31 6 0 0.219766 8.774277 14.936543 32 1 0 5.470904 7.871251 0.493520 33 1 0 4.804878 5.042001 3.483003 34 1 0 1.166311 6.335699 3.134651 35 1 0 -0.299578 10.040754 1.586731 36 1 0 2.528196 8.913194 6.597673 37 1 0 1.592169 4.604220 9.982739 38 1 0 1.201747 5.356297 12.037484 39 1 0 0.591630 6.210776 14.256170 40 1 0 0.638944 10.238811 12.729933 41 1 0 1.251296 9.371932 10.487433 42 1 0 4.648191 8.594799 4.955047 43 1 0 4.966114 6.936359 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602546 0.968838 0.000000 6 N 6.857425 5.754250 5.697450 4.235028 4.857267 7 N 6.547938 5.473943 3.695080 4.042808 4.722349 8 N 5.319723 5.520246 3.771516 2.878519 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616466 11.772659 11.665334 11 C 7.298895 5.590440 4.943434 4.638236 5.260907 12 C 5.577001 5.684846 5.049762 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768702 3.615941 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616445 6.110571 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928536 8.468975 7.352169 7.245703 27 C 6.088152 12.107253 9.480626 8.693845 8.580127 28 C 6.798245 12.317178 9.330744 9.185171 9.089408 29 C 6.343471 11.372965 8.116896 8.445528 8.379006 30 C 5.031726 10.113145 6.916574 7.058697 7.007981 31 C 8.225625 13.629193 10.574154 10.612583 10.509749 32 H 8.349450 5.898798 5.523273 5.657134 6.222072 33 H 5.002725 6.055420 5.636489 2.759666 3.489514 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554305 6.134289 5.850260 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964385 8.859382 7.198943 7.078540 39 H 6.773701 12.964031 10.508471 9.478857 9.348938 40 H 7.177346 11.726777 8.241359 9.072966 9.020309 41 H 4.984250 9.441416 5.972329 6.624801 6.607623 42 H 4.950600 6.245501 2.355764 3.315187 4.079387 43 H 3.904150 6.752720 3.907101 2.546309 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615692 14.421153 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822904 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391637 3.432744 2.507556 3.796570 11.413095 15 C 4.558863 3.367585 2.991166 4.689111 12.124308 16 C 4.544870 3.908195 3.598611 5.629369 12.991934 17 C 5.266902 4.541336 4.596010 6.678350 13.789563 18 C 5.977000 4.774630 5.097617 6.925937 13.765793 19 C 5.936585 4.298351 4.645997 6.192455 12.976786 20 C 5.276622 3.572543 3.634055 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505351 8.025897 6.844118 2.312913 7.792436 24 C 8.911353 8.073191 7.028857 1.348192 6.880465 25 C 10.334499 9.380525 8.392558 2.446184 5.404389 26 C 11.332029 10.549318 9.482377 3.731146 4.842262 27 C 12.651915 11.771660 10.750415 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216094 10.946121 10.139615 4.228816 3.520029 30 C 10.846042 9.624313 8.787633 2.840784 4.844834 31 C 14.470650 13.311248 12.437704 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602577 14.044964 34 H 4.345245 4.249981 3.708038 5.831786 13.223414 35 H 6.819030 5.675829 6.109611 7.846290 14.431932 36 H 6.330981 4.816758 4.216970 2.561369 9.748712 37 H 9.221615 8.922149 7.689554 3.348689 7.728854 38 H 11.177195 10.608871 9.457323 4.089599 5.640515 39 H 13.447113 12.675281 11.606799 5.838270 3.496379 40 H 12.713969 11.289611 10.589176 4.865101 3.502314 41 H 10.255444 8.880292 8.148326 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546577 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253925 3.828357 2.578790 1.575948 0.000000 16 C 4.418020 4.026412 3.610155 2.582516 1.401459 17 C 4.932896 5.035705 4.759309 3.858676 2.409051 18 C 5.341163 5.800960 5.148469 4.392152 2.816230 19 C 5.156355 5.618330 4.455079 3.860368 2.410280 20 C 4.620651 4.715798 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455277 22 C 6.879557 5.545883 3.576967 2.583063 3.655375 23 C 8.877001 7.209606 5.656116 4.771184 5.907397 24 C 9.076759 7.634829 5.698008 4.821301 5.816436 25 C 10.440078 9.061158 7.016737 6.190188 7.090643 26 C 11.550545 10.032909 8.143150 7.334173 8.308098 27 C 12.817071 11.356744 9.378830 8.593873 9.504043 28 C 13.086505 11.800917 9.638317 8.875975 9.655148 29 C 12.122814 10.992616 8.711859 7.961544 8.634239 30 C 10.779087 9.621231 7.369352 6.586027 7.302411 31 C 14.461244 13.210608 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211943 34 H 4.544330 3.783487 3.837948 2.805651 2.179403 35 H 6.139040 6.764559 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701007 7.926676 6.569238 5.719339 6.871107 38 H 11.522352 9.867823 8.189767 7.385174 8.449934 39 H 13.682605 12.140171 10.260384 9.483566 10.437549 40 H 12.512342 11.531954 9.160529 8.449951 8.999859 41 H 10.077610 9.080760 6.732653 5.969640 6.562236 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578601 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516282 4.321195 23 C 6.512953 7.711416 8.311473 7.842804 6.713989 24 C 6.612307 7.705742 8.076696 7.444525 6.350603 25 C 7.919041 8.924038 9.173557 8.481147 7.461415 26 C 9.048738 10.088809 10.430391 9.805594 8.779354 27 C 10.275354 11.253226 11.503356 10.835426 9.863215 28 C 10.512873 11.390698 11.470434 10.711316 9.816812 29 C 9.563080 10.378017 10.344481 9.516560 8.661263 30 C 8.235262 9.107340 9.142953 8.332721 7.410637 31 C 11.874681 12.704808 12.722642 11.944645 11.101132 32 H 5.080573 5.342142 5.606368 5.494550 5.187970 33 H 4.342701 5.493366 6.405753 6.273207 5.288762 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889674 4.887317 3.922917 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095107 10.202203 10.681304 10.143339 9.077807 39 H 11.158331 12.159843 12.469854 11.843450 10.861271 40 H 9.973827 10.692082 10.518533 9.628865 8.861474 41 H 7.565668 8.370786 8.294159 7.412842 6.527036 42 H 4.068833 5.030594 5.122521 4.188186 2.935942 43 H 4.478333 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490936 5.566186 4.981651 3.770208 2.428847 30 C 5.122522 4.178519 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716901 4.240822 32 H 6.660576 7.865574 9.920416 10.076463 11.420408 33 H 4.680934 5.300456 6.650931 7.248805 8.696743 34 H 3.901322 4.644149 6.322352 6.649230 8.022105 35 H 6.056277 7.133888 9.250809 8.982443 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239173 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967251 6.204137 5.926433 4.637627 3.412122 41 H 4.487497 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128257 43 H 2.765435 3.474375 5.223355 5.385126 6.698594 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561572 13.811931 14.033679 13.027204 11.697744 33 H 9.555851 10.908431 11.468525 10.769625 9.398358 34 H 9.038773 10.321378 10.698953 9.861159 8.512349 35 H 11.270721 12.297678 12.211101 11.068551 9.921863 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230910 5.283693 5.316072 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339657 9.488961 9.597128 8.568683 7.281092 43 H 7.718117 8.967589 9.323447 8.503236 7.176469 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889403 4.169563 0.000000 34 H 12.088311 5.278542 3.877392 0.000000 35 H 13.419805 6.261015 7.391809 4.274613 0.000000 36 H 8.653607 6.856081 5.465399 4.526669 5.863210 37 H 6.619142 10.759338 7.263589 7.076418 10.179762 38 H 4.588183 12.562396 9.287652 8.956613 11.550600 39 H 2.678195 14.696089 11.626634 11.137057 13.265657 40 H 2.681361 13.367236 11.395945 10.372167 11.184409 41 H 4.606064 10.951504 8.968740 7.955459 9.059527 42 H 10.921237 4.594084 3.848875 4.532202 6.157658 43 H 10.699454 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552187 6.340689 4.963384 4.307750 0.000000 41 H 4.119606 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516266 10.423538 8.900881 43 H 3.316839 6.057363 7.686113 9.792429 9.029847 41 42 43 41 H 0.000000 42 H 6.538358 0.000000 43 H 6.659971 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1699244560 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000063 -0.000037 0.000021 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.23D-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 0.000000154 -0.000000083 -0.000000106 2 9 -0.000000529 0.000000244 0.000000260 3 9 -0.000000197 0.000000185 0.000000156 4 8 -0.000000252 0.000000077 -0.000000162 5 1 -0.000000012 0.000000114 -0.000000056 6 7 -0.000000510 0.000000391 -0.000000325 7 7 -0.000000415 0.000000345 -0.000000262 8 7 -0.000000386 0.000000268 -0.000000239 9 7 0.000000175 -0.000000146 0.000000089 10 7 0.000000860 -0.000000569 0.000000341 11 6 -0.000000544 0.000000420 -0.000000359 12 6 -0.000000288 0.000000245 -0.000000426 13 6 -0.000000223 0.000000172 -0.000000244 14 6 -0.000000104 0.000000122 -0.000000074 15 6 -0.000000280 0.000000205 0.000000106 16 6 -0.000000410 0.000000189 0.000000045 17 6 -0.000000514 0.000000122 0.000000145 18 6 -0.000000551 0.000000215 0.000000264 19 6 -0.000000386 0.000000240 0.000000306 20 6 -0.000000490 0.000000094 -0.000000001 21 6 -0.000000063 0.000000007 -0.000000018 22 6 0.000000080 -0.000000002 -0.000000040 23 6 0.000000305 -0.000000112 -0.000000034 24 6 0.000000292 -0.000000198 -0.000000061 25 6 0.000000435 -0.000000296 0.000000105 26 6 0.000000573 -0.000000339 -0.000000013 27 6 0.000000691 -0.000000474 0.000000125 28 6 0.000000658 -0.000000420 0.000000218 29 6 0.000000510 -0.000000314 0.000000175 30 6 0.000000414 -0.000000302 0.000000156 31 6 0.000000744 -0.000000518 0.000000267 32 1 -0.000000655 0.000000474 -0.000000307 33 1 -0.000000264 0.000000302 -0.000000401 34 1 -0.000000337 0.000000201 0.000000051 35 1 -0.000000619 0.000000217 0.000000387 36 1 -0.000000063 0.000000047 0.000000013 37 1 0.000000407 -0.000000150 -0.000000140 38 1 0.000000588 -0.000000280 -0.000000016 39 1 0.000000781 -0.000000448 0.000000077 40 1 0.000000495 -0.000000385 0.000000306 41 1 0.000000291 -0.000000237 0.000000199 42 1 -0.000000213 0.000000189 -0.000000200 43 1 -0.000000146 0.000000187 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000024 Search for a local minimum. Step number 198 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 198 DE= 4.09D-12 DEPred=-1.01D-11 R=-4.06D-01 Trust test=-4.06D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.70757451D-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= 8.59074046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39158 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 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-3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08459 0.00000 0.00000 0.00005 0.00005 -3.08454 D80 0.05679 0.00000 0.00000 0.00005 0.00005 0.05684 D81 0.06740 0.00000 0.00000 0.00005 0.00005 0.06745 D82 -3.07441 0.00000 0.00000 0.00005 0.00005 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.707503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176975 5.324019 7.730576 2 9 0 -0.344254 7.440155 1.384537 3 9 0 2.915351 10.184019 4.809390 4 8 0 2.686186 5.923225 5.016100 5 1 0 1.735411 5.738937 4.989467 6 7 0 5.236109 6.059181 1.637513 7 7 0 4.965883 8.136661 2.516510 8 7 0 4.761267 7.181197 3.467744 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174043 15.990752 11 6 0 5.245780 7.410732 1.445526 12 6 0 4.924333 5.954575 2.918373 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881730 7.326968 5.121204 15 6 0 1.988128 8.114302 4.089123 16 6 0 1.182031 7.417224 3.178972 17 6 0 0.432386 8.130337 2.249846 18 6 0 0.407829 9.530787 2.237805 19 6 0 1.238039 10.189713 3.119850 20 6 0 2.024335 9.510128 4.007810 21 6 0 2.527478 7.837071 6.468329 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077560 6.425055 12.172557 27 6 0 0.734520 6.900028 13.431550 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762330 9.173459 12.570019 30 6 0 1.104891 8.688512 11.315139 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470908 7.871226 0.493520 33 1 0 4.804872 5.041988 3.483012 34 1 0 1.166301 6.335714 3.134649 35 1 0 -0.299562 10.040781 1.586734 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592154 4.604221 9.982735 38 1 0 1.201845 5.356304 12.037504 39 1 0 0.591724 6.210779 14.256191 40 1 0 0.638850 10.238802 12.729913 41 1 0 1.251204 9.371926 10.487412 42 1 0 4.648195 8.594790 4.955046 43 1 0 4.966108 6.936350 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754263 5.697456 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722345 8 N 5.319718 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711366 11.616470 11.772659 11.665332 11 C 7.298889 5.590445 4.943440 4.638232 5.260904 12 C 5.576995 5.684858 5.049767 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649359 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107445 6.396317 6.323454 26 C 4.706611 10.928558 8.468974 7.352169 7.245710 27 C 6.088151 12.107272 9.480626 8.693846 8.580133 28 C 6.798244 12.317178 9.330747 9.185171 9.089407 29 C 6.343470 11.372946 8.116902 8.445528 8.378998 30 C 5.031726 10.113124 6.916579 7.058697 7.007972 31 C 8.225624 13.629192 10.574158 10.612583 10.509747 32 H 8.349445 5.898801 5.523279 5.657129 6.222068 33 H 5.002718 6.055437 5.636493 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416056 10.964423 8.859377 7.198944 7.078554 39 H 6.773700 12.964062 10.508469 9.478858 9.348948 40 H 7.177346 11.726743 8.241368 9.072966 9.020296 41 H 4.984250 9.441375 5.972338 6.624800 6.607607 42 H 4.950599 6.245500 2.355761 3.315187 4.079387 43 H 3.904145 6.752722 3.907097 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822902 14.358757 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689111 12.124309 16 C 4.544879 3.908194 3.598615 5.629369 12.991933 17 C 5.266914 4.541336 4.596014 6.678350 13.789563 18 C 5.977013 4.774633 5.097622 6.925937 13.765794 19 C 5.936596 4.298355 4.646001 6.192455 12.976788 20 C 5.276631 3.572546 3.634059 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332014 10.549308 9.482363 3.731145 4.842262 27 C 12.651903 11.771652 10.750403 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946134 10.139625 4.228817 3.520029 30 C 10.846049 9.624326 8.787643 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345253 4.249979 3.708041 5.831785 13.223412 35 H 6.819044 5.675832 6.109617 7.846290 14.431933 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177170 10.608850 9.457298 4.089597 5.640516 39 H 13.447094 12.675267 11.606781 5.838269 3.496379 40 H 12.713983 11.289633 10.589194 4.865104 3.502314 41 H 10.255460 8.880315 8.148348 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418024 4.026422 3.610157 2.582516 1.401459 17 C 4.932902 5.035717 4.759310 3.858676 2.409051 18 C 5.341171 5.800972 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576967 2.583063 3.655375 23 C 8.876996 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550533 10.032893 8.143136 7.334170 8.308105 27 C 12.817061 11.356730 9.378818 8.593872 9.504049 28 C 13.086506 11.800914 9.638317 8.875975 9.655149 29 C 12.122825 10.992623 8.711870 7.961547 8.634234 30 C 10.779097 9.621238 7.369365 6.586030 7.302406 31 C 14.461246 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079771 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139049 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701001 7.926669 6.569236 5.719339 6.871108 38 H 11.522330 9.867796 8.189741 7.385170 8.449944 39 H 13.682589 12.140150 10.260365 9.483564 10.437558 40 H 12.512361 11.531968 9.160550 8.449955 8.999850 41 H 10.077630 9.080777 6.732678 5.969645 6.562224 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397172 1.366956 0.000000 21 C 3.578600 4.719217 5.025826 4.290674 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461417 26 C 9.048751 10.088827 10.430408 9.805606 8.779360 27 C 10.275365 11.253241 11.503371 10.835438 9.863221 28 C 10.512873 11.390698 11.470435 10.711318 9.816814 29 C 9.563068 10.378002 10.344467 9.516552 8.661260 30 C 8.235250 9.107324 9.142938 8.332712 7.410633 31 C 11.874680 12.704808 12.722643 11.944647 11.101134 32 H 5.080574 5.342146 5.606375 5.494558 5.187976 33 H 4.342714 5.493380 6.405767 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095129 10.202233 10.681333 10.143357 9.077816 39 H 11.158349 12.159868 12.469878 11.843467 10.861279 40 H 9.973807 10.692056 10.518507 9.628850 8.861468 41 H 7.565642 8.370752 8.294127 7.412821 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076461 11.420408 33 H 4.680933 5.300452 6.650922 7.248798 8.696736 34 H 3.901320 4.644148 6.322353 6.649230 8.022104 35 H 6.056275 7.133888 9.250812 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936094 7.128259 43 H 2.765433 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561561 13.811923 14.033681 13.027215 11.697755 33 H 9.555832 10.908414 11.468518 10.769628 9.398362 34 H 9.038785 10.321388 10.698951 9.861146 8.512334 35 H 11.270741 12.297696 12.211102 11.068533 9.921844 36 H 6.274914 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283690 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339644 9.488951 9.597131 8.568700 7.281111 43 H 7.718093 8.967569 9.323443 8.503248 7.176484 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088309 5.278541 3.877407 0.000000 35 H 13.419805 6.261023 7.391824 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619139 10.759333 7.263580 7.076419 10.179765 38 H 4.588183 12.562376 9.287622 8.956636 11.550634 39 H 2.678195 14.696075 11.626610 11.137075 13.265687 40 H 2.681361 13.367255 11.395955 10.372145 11.184377 41 H 4.606064 10.951524 8.968754 7.955433 9.059488 42 H 10.921241 4.594084 3.848874 4.532202 6.157655 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109268 8.516240 10.423520 8.900909 43 H 3.316837 6.057359 7.686073 9.792399 9.029871 41 42 43 41 H 0.000000 42 H 6.538392 0.000000 43 H 6.660003 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697329259 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000043 0.000025 -0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.49D-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 0.000000145 -0.000000020 -0.000000120 2 9 -0.000000565 0.000000219 0.000000224 3 9 -0.000000357 0.000000110 0.000000014 4 8 -0.000000052 0.000000151 -0.000000140 5 1 -0.000000224 0.000000086 -0.000000066 6 7 -0.000000461 0.000000402 -0.000000430 7 7 -0.000000483 0.000000348 -0.000000237 8 7 -0.000000297 0.000000278 -0.000000316 9 7 0.000000176 -0.000000107 0.000000024 10 7 0.000000862 -0.000000592 0.000000283 11 6 -0.000000539 0.000000373 -0.000000294 12 6 -0.000000389 0.000000339 -0.000000337 13 6 -0.000000193 0.000000202 -0.000000211 14 6 -0.000000218 0.000000099 -0.000000094 15 6 -0.000000293 0.000000129 0.000000028 16 6 -0.000000349 0.000000158 0.000000107 17 6 -0.000000474 0.000000247 0.000000235 18 6 -0.000000526 0.000000194 0.000000284 19 6 -0.000000488 0.000000193 0.000000222 20 6 -0.000000247 0.000000205 0.000000200 21 6 -0.000000046 0.000000057 -0.000000016 22 6 0.000000087 -0.000000067 -0.000000014 23 6 0.000000319 -0.000000150 -0.000000113 24 6 0.000000329 -0.000000181 0.000000041 25 6 0.000000422 -0.000000248 0.000000051 26 6 0.000000558 -0.000000313 0.000000058 27 6 0.000000665 -0.000000403 0.000000079 28 6 0.000000654 -0.000000444 0.000000163 29 6 0.000000531 -0.000000377 0.000000239 30 6 0.000000406 -0.000000288 0.000000173 31 6 0.000000765 -0.000000488 0.000000313 32 1 -0.000000648 0.000000461 -0.000000320 33 1 -0.000000263 0.000000262 -0.000000414 34 1 -0.000000338 0.000000161 0.000000016 35 1 -0.000000610 0.000000235 0.000000374 36 1 -0.000000078 0.000000023 0.000000053 37 1 0.000000397 -0.000000201 -0.000000105 38 1 0.000000575 -0.000000336 -0.000000033 39 1 0.000000772 -0.000000471 0.000000089 40 1 0.000000503 -0.000000364 0.000000306 41 1 0.000000310 -0.000000224 0.000000194 42 1 -0.000000239 0.000000191 -0.000000187 43 1 -0.000000099 0.000000150 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000016 Search for a local minimum. Step number 199 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 199 DE= -2.55D-11 DEPred=-4.71D-12 R= 5.41D+00 Trust test= 5.41D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.22891135D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 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-0.00005 0.06740 D82 -3.07436 -0.00000 0.00000 -0.00005 -0.00005 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.031039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176985 5.324019 7.730579 2 9 0 -0.344254 7.440130 1.384539 3 9 0 2.915336 10.184018 4.809388 4 8 0 2.686197 5.923224 5.016103 5 1 0 1.735422 5.738930 4.989469 6 7 0 5.236110 6.059200 1.637507 7 7 0 4.965879 8.136677 2.516510 8 7 0 4.761268 7.181209 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174048 15.990751 11 6 0 5.245778 7.410751 1.445524 12 6 0 4.924336 5.954589 2.918368 13 6 0 4.394761 7.545828 4.820636 14 6 0 2.881733 7.326967 5.121205 15 6 0 1.988126 8.114295 4.089123 16 6 0 1.182033 7.417210 3.178974 17 6 0 0.432383 8.130317 2.249848 18 6 0 0.407817 9.530767 2.237804 19 6 0 1.238023 10.189699 3.119849 20 6 0 2.024324 9.510121 4.007809 21 6 0 2.527480 7.837071 6.468331 22 6 0 2.183986 7.111988 7.598936 23 6 0 1.745911 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077511 6.425052 12.172547 27 6 0 0.734470 6.900026 13.431539 28 6 0 0.573809 8.280423 13.638678 29 6 0 0.762380 9.173464 12.570030 30 6 0 1.104940 8.688516 11.315150 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470904 7.871247 0.493519 33 1 0 4.804879 5.042000 3.483005 34 1 0 1.166310 6.335700 3.134652 35 1 0 -0.299578 10.040756 1.586733 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592168 4.604220 9.982739 38 1 0 1.201753 5.356297 12.037485 39 1 0 0.591634 6.210775 14.256171 40 1 0 0.638939 10.238811 12.729932 41 1 0 1.251291 9.371932 10.487432 42 1 0 4.648191 8.594799 4.955046 43 1 0 4.966114 6.936360 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754253 5.697451 4.235027 4.857267 7 N 6.547938 5.473943 3.695081 4.042807 4.722348 8 N 5.319722 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616467 11.772659 11.665333 11 C 7.298894 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684848 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115093 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768702 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485610 6.655283 4.478257 4.390329 24 C 2.575649 8.616445 6.110572 4.933669 4.883935 25 C 4.012792 9.845773 7.107444 6.396317 6.323454 26 C 4.706612 10.928536 8.468975 7.352169 7.245703 27 C 6.088152 12.107253 9.480626 8.693845 8.580127 28 C 6.798245 12.317177 9.330744 9.185171 9.089408 29 C 6.343471 11.372963 8.116896 8.445528 8.379005 30 C 5.031726 10.113143 6.916574 7.058697 7.007981 31 C 8.225625 13.629192 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002724 6.055423 5.636490 2.759667 3.489515 34 H 4.813264 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258572 7.723243 5.253964 5.122580 38 H 4.416057 10.964386 8.859382 7.198943 7.078540 39 H 6.773701 12.964031 10.508471 9.478857 9.348938 40 H 7.177346 11.726774 8.241360 9.072966 9.020308 41 H 4.984250 9.441413 5.972329 6.624801 6.607623 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904150 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822904 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544871 3.908195 3.598612 5.629369 12.991933 17 C 5.266905 4.541337 4.596011 6.678350 13.789562 18 C 5.977003 4.774631 5.097618 6.925937 13.765793 19 C 5.936587 4.298352 4.645998 6.192455 12.976786 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844118 2.312913 7.792436 24 C 8.911353 8.073191 7.028857 1.348192 6.880465 25 C 10.334499 9.380525 8.392558 2.446184 5.404389 26 C 11.332028 10.549318 9.482376 3.731146 4.842262 27 C 12.651914 11.771660 10.750414 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216094 10.946122 10.139616 4.228816 3.520029 30 C 10.846042 9.624315 8.787634 2.840784 4.844834 31 C 14.470650 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602577 14.044962 34 H 4.345247 4.249981 3.708039 5.831785 13.223413 35 H 6.819033 5.675830 6.109612 7.846289 14.431931 36 H 6.330981 4.816758 4.216970 2.561369 9.748713 37 H 9.221614 8.922149 7.689554 3.348689 7.728854 38 H 11.177193 10.608870 9.457322 4.089599 5.640515 39 H 13.447111 12.675281 11.606798 5.838270 3.496379 40 H 12.713970 11.289613 10.589177 4.865102 3.502314 41 H 10.255445 8.880294 8.148328 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655374 23 C 8.877001 7.209605 5.656116 4.771184 5.907396 24 C 9.076759 7.634828 5.698008 4.821301 5.816435 25 C 10.440078 9.061157 7.016737 6.190188 7.090643 26 C 11.550544 10.032907 8.143149 7.334172 8.308098 27 C 12.817070 11.356742 9.378829 8.593873 9.504043 28 C 13.086505 11.800917 9.638318 8.875975 9.655148 29 C 12.122815 10.992616 8.711860 7.961545 8.634238 30 C 10.779088 9.621231 7.369353 6.586027 7.302411 31 C 14.461244 13.210608 11.012323 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544331 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701006 7.926675 6.569238 5.719339 6.871107 38 H 11.522350 9.867820 8.189765 7.385174 8.449934 39 H 13.682604 12.140169 10.260383 9.483566 10.437549 40 H 12.512344 11.531955 9.160531 8.449952 8.999858 41 H 10.077612 9.080761 6.732655 5.969641 6.562235 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143858 5.516282 4.321195 23 C 6.512953 7.711415 8.311473 7.842803 6.713989 24 C 6.612307 7.705742 8.076695 7.444525 6.350603 25 C 7.919041 8.924037 9.173557 8.481146 7.461415 26 C 9.048738 10.088809 10.430391 9.805594 8.779354 27 C 10.275354 11.253226 11.503356 10.835427 9.863215 28 C 10.512872 11.390697 11.470433 10.711316 9.816812 29 C 9.563079 10.378016 10.344480 9.516559 8.661263 30 C 8.235261 9.107339 9.142952 8.332720 7.410637 31 C 11.874680 12.704807 12.722641 11.944645 11.101132 32 H 5.080574 5.342143 5.606370 5.494552 5.187972 33 H 4.342703 5.493369 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577649 9.255137 8.855634 7.743024 38 H 9.095107 10.202204 10.681305 10.143339 9.077807 39 H 11.158331 12.159843 12.469854 11.843450 10.861271 40 H 9.973825 10.692080 10.518531 9.628864 8.861474 41 H 7.565666 8.370783 8.294156 7.412840 6.527036 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122522 4.178519 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680933 5.300455 6.650930 7.248804 8.696742 34 H 3.901322 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250808 8.982443 10.017711 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487497 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906557 6.133698 5.936095 7.128258 43 H 2.765435 3.474375 5.223354 5.385125 6.698594 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561571 13.811930 14.033679 13.027205 11.697746 33 H 9.555849 10.908429 11.468523 10.769625 9.398357 34 H 9.038773 10.321378 10.698952 9.861157 8.512347 35 H 11.270721 12.297678 12.211100 11.068549 9.921861 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230909 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339657 9.488962 9.597129 8.568685 7.281094 43 H 7.718115 8.967588 9.323446 8.503236 7.176470 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088310 5.278542 3.877395 0.000000 35 H 13.419804 6.261017 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263587 7.076417 10.179762 38 H 4.588183 12.562395 9.287649 8.956614 11.550601 39 H 2.678195 14.696088 11.626632 11.137057 13.265658 40 H 2.681361 13.367238 11.395945 10.372165 11.184406 41 H 4.606064 10.951506 8.968740 7.955457 9.059524 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699454 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222617 0.000000 39 H 8.349008 4.673789 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119607 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109268 8.516265 10.423538 8.900884 43 H 3.316839 6.057363 7.686111 9.792427 9.029848 41 42 43 41 H 0.000000 42 H 6.538361 0.000000 43 H 6.659972 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698903609 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000040 -0.000023 0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2572 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3212 1095. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000156 -0.000000073 -0.000000122 2 9 -0.000000533 0.000000248 0.000000259 3 9 -0.000000281 0.000000128 0.000000079 4 8 -0.000000217 0.000000085 -0.000000155 5 1 -0.000000049 0.000000110 -0.000000057 6 7 -0.000000509 0.000000361 -0.000000307 7 7 -0.000000426 0.000000369 -0.000000283 8 7 -0.000000366 0.000000231 -0.000000248 9 7 0.000000178 -0.000000145 0.000000071 10 7 0.000000856 -0.000000570 0.000000340 11 6 -0.000000544 0.000000439 -0.000000339 12 6 -0.000000301 0.000000261 -0.000000436 13 6 -0.000000217 0.000000185 -0.000000219 14 6 -0.000000129 0.000000111 -0.000000063 15 6 -0.000000294 0.000000253 0.000000075 16 6 -0.000000396 0.000000185 0.000000063 17 6 -0.000000519 0.000000102 0.000000148 18 6 -0.000000543 0.000000216 0.000000266 19 6 -0.000000370 0.000000226 0.000000328 20 6 -0.000000400 0.000000140 0.000000077 21 6 -0.000000062 0.000000024 -0.000000010 22 6 0.000000085 -0.000000005 -0.000000049 23 6 0.000000306 -0.000000127 -0.000000051 24 6 0.000000292 -0.000000170 -0.000000030 25 6 0.000000435 -0.000000284 0.000000093 26 6 0.000000572 -0.000000332 0.000000009 27 6 0.000000689 -0.000000446 0.000000121 28 6 0.000000656 -0.000000416 0.000000208 29 6 0.000000506 -0.000000336 0.000000196 30 6 0.000000405 -0.000000293 0.000000169 31 6 0.000000759 -0.000000525 0.000000244 32 1 -0.000000652 0.000000472 -0.000000316 33 1 -0.000000263 0.000000306 -0.000000408 34 1 -0.000000338 0.000000190 0.000000041 35 1 -0.000000628 0.000000229 0.000000374 36 1 -0.000000065 0.000000030 0.000000018 37 1 0.000000404 -0.000000173 -0.000000123 38 1 0.000000591 -0.000000296 -0.000000020 39 1 0.000000784 -0.000000452 0.000000077 40 1 0.000000494 -0.000000388 0.000000302 41 1 0.000000291 -0.000000236 0.000000195 42 1 -0.000000218 0.000000188 -0.000000199 43 1 -0.000000137 0.000000180 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000021 Search for a local minimum. Step number 200 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 200 DE= 6.41D-11 DEPred=-4.03D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.10765638D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003879 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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0.00000 0.00006 0.00006 0.06746 D82 -3.07441 0.00000 0.00000 0.00006 0.00006 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.388545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324020 7.730574 2 9 0 -0.344254 7.440164 1.384534 3 9 0 2.915356 10.184019 4.809391 4 8 0 2.686182 5.923226 5.016099 5 1 0 1.735406 5.738940 4.989465 6 7 0 5.236107 6.059175 1.637515 7 7 0 4.965884 8.136656 2.516511 8 7 0 4.761266 7.181192 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410726 1.445527 12 6 0 4.924331 5.954570 2.918375 13 6 0 4.394759 7.545817 4.820637 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417228 3.178970 17 6 0 0.432388 8.130343 2.249845 18 6 0 0.407834 9.530793 2.237804 19 6 0 1.238046 10.189717 3.119850 20 6 0 2.024339 9.510131 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183979 7.111990 7.598933 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077579 6.425056 12.172561 27 6 0 0.734539 6.900028 13.431554 28 6 0 0.573809 8.280419 13.638678 29 6 0 0.762312 9.173457 12.570016 30 6 0 1.104874 8.688511 11.315135 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871219 0.493522 33 1 0 4.804868 5.041983 3.483014 34 1 0 1.166298 6.335719 3.134648 35 1 0 -0.299555 10.040790 1.586732 36 1 0 2.528200 8.913196 6.597672 37 1 0 1.592149 4.604222 9.982734 38 1 0 1.201880 5.356306 12.037511 39 1 0 0.591757 6.210781 14.256198 40 1 0 0.638819 10.238799 12.729907 41 1 0 1.251172 9.371923 10.487406 42 1 0 4.648196 8.594786 4.955046 43 1 0 4.966106 6.936346 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857415 5.754264 5.697457 4.235024 4.857266 7 N 6.547932 5.473942 3.695085 4.042803 4.722345 8 N 5.319716 5.520251 3.771520 2.878516 3.681244 9 N 2.616287 7.703121 4.777766 4.227817 4.255529 10 N 9.385756 14.711368 11.616472 11.772659 11.665332 11 C 7.298887 5.590445 4.943441 4.638231 5.260903 12 C 5.576992 5.684860 5.049768 3.067693 3.808563 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012791 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928567 8.468973 7.352169 7.245713 27 C 6.088151 12.107280 9.480626 8.693845 8.580135 28 C 6.798244 12.317180 9.330748 9.185171 9.089406 29 C 6.343470 11.372941 8.116904 8.445528 8.378995 30 C 5.031726 10.113119 6.916582 7.058696 7.007969 31 C 8.225624 13.629194 10.574159 10.612583 10.509747 32 H 8.349443 5.898801 5.523281 5.657128 6.222068 33 H 5.002715 6.055439 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964438 8.859376 7.198943 7.078560 39 H 6.773700 12.964074 10.508468 9.478858 9.348952 40 H 7.177345 11.726733 8.241371 9.072966 9.020292 41 H 4.984249 9.441364 5.972341 6.624799 6.607602 42 H 4.950599 6.245499 2.355761 3.315187 4.079386 43 H 3.904143 6.752722 3.907096 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367586 2.991170 4.689112 12.124310 16 C 4.544880 3.908194 3.598615 5.629369 12.991934 17 C 5.266916 4.541336 4.596015 6.678351 13.789565 18 C 5.977015 4.774633 5.097622 6.925938 13.765797 19 C 5.936598 4.298355 4.646002 6.192456 12.976791 20 C 5.276632 3.572547 3.634060 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505341 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028853 1.348192 6.880465 25 C 10.334493 9.380525 8.392555 2.446184 5.404388 26 C 11.332009 10.549303 9.482358 3.731144 4.842262 27 C 12.651898 11.771648 10.750399 4.874951 3.516312 28 C 13.065178 11.958830 11.054003 5.079760 2.596639 29 C 12.216103 10.946138 10.139628 4.228818 3.520029 30 C 10.846051 9.624330 8.787647 2.840786 4.844834 31 C 14.470647 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508766 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345254 4.249979 3.708042 5.831785 13.223412 35 H 6.819046 5.675832 6.109617 7.846291 14.431936 36 H 6.330983 4.816762 4.216972 2.561370 9.748716 37 H 9.221605 8.922145 7.689548 3.348689 7.728850 38 H 11.177162 10.608842 9.457289 4.089596 5.640516 39 H 13.447087 12.675261 11.606774 5.838268 3.496379 40 H 12.713987 11.289639 10.589200 4.865104 3.502314 41 H 10.255466 8.880323 8.148355 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015133 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026424 3.610157 2.582516 1.401459 17 C 4.932903 5.035719 4.759310 3.858676 2.409051 18 C 5.341172 5.800973 5.148469 4.392152 2.816230 19 C 5.156364 5.618341 4.455079 3.860368 2.410280 20 C 4.620658 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876995 7.209596 5.656112 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816437 25 C 10.440075 9.061151 7.016734 6.190188 7.090645 26 C 11.550529 10.032887 8.143131 7.334170 8.308107 27 C 12.817057 11.356724 9.378814 8.593872 9.504051 28 C 13.086506 11.800912 9.638317 8.875975 9.655150 29 C 12.122828 10.992625 8.711874 7.961548 8.634233 30 C 10.779100 9.621240 7.369369 6.586030 7.302405 31 C 14.461246 13.210603 11.012323 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544331 3.783498 3.837950 2.805651 2.179403 35 H 6.139050 6.764573 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926666 6.569235 5.719339 6.871109 38 H 11.522322 9.867786 8.189732 7.385168 8.449949 39 H 13.682584 12.140143 10.260358 9.483563 10.437561 40 H 12.512367 11.531972 9.160556 8.449957 8.999848 41 H 10.077637 9.080783 6.732686 5.969646 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612309 7.705746 8.076699 7.444529 6.350605 25 C 7.919043 8.924041 9.173561 8.481151 7.461418 26 C 9.048756 10.088834 10.430416 9.805611 8.779363 27 C 10.275370 11.253248 11.503378 10.835443 9.863224 28 C 10.512874 11.390700 11.470437 10.711321 9.816816 29 C 9.563066 10.377999 10.344465 9.516551 8.661261 30 C 8.235246 9.107320 9.142934 8.332710 7.410633 31 C 11.874681 12.704810 12.722646 11.944650 11.101136 32 H 5.080575 5.342146 5.606376 5.494559 5.187977 33 H 4.342716 5.493382 6.405769 6.273219 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887313 3.922914 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095138 10.202245 10.681345 10.143365 9.077820 39 H 11.158356 12.159878 12.469888 11.843474 10.861283 40 H 9.973802 10.692048 10.518501 9.628846 8.861468 41 H 7.565635 8.370743 8.294118 7.412816 6.527025 42 H 4.068832 5.030592 5.122517 4.188183 2.935939 43 H 4.478336 5.719134 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650919 7.248795 8.696733 34 H 3.901320 4.644149 6.322355 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873184 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133696 5.936094 7.128258 43 H 2.765433 3.474371 5.223346 5.385117 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811920 14.033681 13.027219 11.697759 33 H 9.555825 10.908408 11.468515 10.769629 9.398363 34 H 9.038790 10.321393 10.698952 9.861142 8.512331 35 H 11.270750 12.297705 12.211105 11.068530 9.921840 36 H 6.274913 7.346565 7.334564 6.233377 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339638 9.488947 9.597131 8.568705 7.281116 43 H 7.718085 8.967561 9.323441 8.503252 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088309 5.278541 3.877409 0.000000 35 H 13.419808 6.261025 7.391826 4.274613 0.000000 36 H 8.653610 6.856086 5.465399 4.526666 5.863207 37 H 6.619137 10.759331 7.263577 7.076420 10.179767 38 H 4.588183 12.562369 9.287612 8.956645 11.550648 39 H 2.678195 14.696070 11.626602 11.137082 13.265699 40 H 2.681361 13.367261 11.395959 10.372139 11.184369 41 H 4.606064 10.951531 8.968758 7.955425 9.059477 42 H 10.921242 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109267 8.516229 10.423512 8.900918 43 H 3.316837 6.057356 7.686058 9.792388 9.029879 41 42 43 41 H 0.000000 42 H 6.538403 0.000000 43 H 6.660013 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1696929367 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000054 0.000032 -0.000018 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2129 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.17D-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 0.000000150 -0.000000011 -0.000000146 2 9 -0.000000569 0.000000220 0.000000222 3 9 -0.000000382 0.000000096 -0.000000010 4 8 -0.000000042 0.000000163 -0.000000133 5 1 -0.000000238 0.000000079 -0.000000067 6 7 -0.000000456 0.000000397 -0.000000444 7 7 -0.000000490 0.000000335 -0.000000244 8 7 -0.000000287 0.000000275 -0.000000317 9 7 0.000000187 -0.000000086 -0.000000012 10 7 0.000000858 -0.000000590 0.000000290 11 6 -0.000000538 0.000000385 -0.000000285 12 6 -0.000000398 0.000000361 -0.000000327 13 6 -0.000000195 0.000000203 -0.000000203 14 6 -0.000000232 0.000000120 -0.000000093 15 6 -0.000000315 0.000000126 -0.000000005 16 6 -0.000000327 0.000000169 0.000000133 17 6 -0.000000459 0.000000271 0.000000252 18 6 -0.000000511 0.000000206 0.000000298 19 6 -0.000000510 0.000000147 0.000000197 20 6 -0.000000222 0.000000210 0.000000232 21 6 -0.000000043 0.000000063 -0.000000022 22 6 0.000000091 -0.000000066 -0.000000029 23 6 0.000000320 -0.000000186 -0.000000117 24 6 0.000000322 -0.000000160 0.000000073 25 6 0.000000421 -0.000000235 0.000000049 26 6 0.000000553 -0.000000319 0.000000094 27 6 0.000000658 -0.000000351 0.000000089 28 6 0.000000647 -0.000000435 0.000000181 29 6 0.000000522 -0.000000409 0.000000282 30 6 0.000000399 -0.000000264 0.000000183 31 6 0.000000790 -0.000000514 0.000000242 32 1 -0.000000647 0.000000457 -0.000000321 33 1 -0.000000264 0.000000255 -0.000000414 34 1 -0.000000340 0.000000163 0.000000010 35 1 -0.000000604 0.000000231 0.000000378 36 1 -0.000000080 0.000000008 0.000000059 37 1 0.000000394 -0.000000227 -0.000000086 38 1 0.000000577 -0.000000352 -0.000000041 39 1 0.000000775 -0.000000474 0.000000080 40 1 0.000000504 -0.000000370 0.000000298 41 1 0.000000312 -0.000000224 0.000000186 42 1 -0.000000239 0.000000184 -0.000000186 43 1 -0.000000094 0.000000147 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000327 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 0.000000021 Search for a local minimum. Step number 201 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 201 DE= -6.18D-11 DEPred=-7.39D-12 R= 8.37D+00 Trust test= 8.37D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.97811775D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.405276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344252 7.440141 1.384535 3 9 0 2.915342 10.184018 4.809389 4 8 0 2.686191 5.923224 5.016102 5 1 0 1.735415 5.738933 4.989468 6 7 0 5.236108 6.059193 1.637510 7 7 0 4.965882 8.136671 2.516512 8 7 0 4.761266 7.181204 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990752 11 6 0 5.245779 7.410744 1.445526 12 6 0 4.924333 5.954583 2.918370 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178972 17 6 0 0.432386 8.130325 2.249845 18 6 0 0.407824 9.530775 2.237802 19 6 0 1.238032 10.189705 3.119848 20 6 0 2.024329 9.510124 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077534 6.425053 12.172552 27 6 0 0.734494 6.900027 13.431545 28 6 0 0.573810 8.280422 13.638678 29 6 0 0.762357 9.173462 12.570025 30 6 0 1.104918 8.688514 11.315145 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871240 0.493521 33 1 0 4.804872 5.041995 3.483007 34 1 0 1.166307 6.335706 3.134649 35 1 0 -0.299568 10.040767 1.586730 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982738 38 1 0 1.201796 5.356300 12.037494 39 1 0 0.591677 6.210777 14.256181 40 1 0 0.638898 10.238807 12.729924 41 1 0 1.251250 9.371929 10.487423 42 1 0 4.648192 8.594794 4.955047 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857421 5.754254 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255530 10 N 9.385756 14.711370 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576998 5.684849 5.049764 3.067694 3.808563 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928549 8.468975 7.352169 7.245707 27 C 6.088152 12.107264 9.480626 8.693845 8.580130 28 C 6.798244 12.317180 9.330746 9.185171 9.089408 29 C 6.343471 11.372958 8.116899 8.445528 8.379002 30 C 5.031726 10.113137 6.916577 7.058697 7.007977 31 C 8.225624 13.629195 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002721 6.055425 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227742 3.386186 3.645649 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964406 8.859380 7.198943 7.078547 39 H 6.773701 12.964048 10.508470 9.478857 9.348943 40 H 7.177346 11.726762 8.241364 9.072966 9.020303 41 H 4.984250 9.441398 5.972334 6.624800 6.607616 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615690 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544872 3.908194 3.598612 5.629370 12.991935 17 C 5.266906 4.541336 4.596011 6.678351 13.789565 18 C 5.977003 4.774631 5.097618 6.925939 13.765796 19 C 5.936588 4.298352 4.645998 6.192456 12.976789 20 C 5.276625 3.572544 3.634057 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844116 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332022 10.549313 9.482369 3.731145 4.842262 27 C 12.651909 11.771655 10.750408 4.874951 3.516312 28 C 13.065180 11.958827 11.054003 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624319 8.787638 2.840785 4.844834 31 C 14.470648 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345247 4.249981 3.708039 5.831786 13.223414 35 H 6.819034 5.675829 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689552 3.348689 7.728852 38 H 11.177183 10.608860 9.457310 4.089598 5.640515 39 H 13.447103 12.675273 11.606790 5.838269 3.496379 40 H 12.713975 11.289621 10.589185 4.865103 3.502314 41 H 10.255452 8.880303 8.148337 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550539 10.032901 8.143142 7.334171 8.308102 27 C 12.817065 11.356736 9.378823 8.593873 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122819 10.992619 8.711864 7.961546 8.634237 30 C 10.779092 9.621234 7.369358 6.586028 7.302410 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211945 34 H 4.544331 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926672 6.569236 5.719339 6.871108 38 H 11.522340 9.867809 8.189753 7.385172 8.449940 39 H 13.682597 12.140161 10.260374 9.483565 10.437554 40 H 12.512351 11.531961 9.160539 8.449953 8.999856 41 H 10.077620 9.080769 6.732665 5.969643 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048746 10.088819 10.430401 9.805601 8.779358 27 C 10.275360 11.253235 11.503366 10.835434 9.863219 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563076 10.378012 10.344477 9.516558 8.661263 30 C 8.235257 9.107334 9.142948 8.332718 7.410636 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080574 5.342143 5.606370 5.494553 5.187972 33 H 4.342705 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095119 10.202219 10.681320 10.143349 9.077812 39 H 11.158341 12.159857 12.469868 11.843460 10.861276 40 H 9.973819 10.692071 10.518523 9.628860 8.861473 41 H 7.565657 8.370771 8.294145 7.412833 6.527033 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901322 4.644150 6.322354 6.649231 8.022105 35 H 6.056277 7.133890 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811926 14.033679 13.027209 11.697750 33 H 9.555841 10.908422 11.468521 10.769627 9.398360 34 H 9.038780 10.321384 10.698953 9.861154 8.512343 35 H 11.270733 12.297690 12.211105 11.068545 9.921856 36 H 6.274915 7.346565 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568691 7.281100 43 H 7.718104 8.967578 9.323444 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088311 5.278542 3.877396 0.000000 35 H 13.419808 6.261017 7.391813 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263584 7.076419 10.179766 38 H 4.588183 12.562386 9.287637 8.956626 11.550619 39 H 2.678195 14.696082 11.626622 11.137067 13.265675 40 H 2.681361 13.367245 11.395950 10.372157 11.184396 41 H 4.606064 10.951514 8.968747 7.955448 9.059510 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790222 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516252 10.423528 8.900894 43 H 3.316839 6.057360 7.686092 9.792413 9.029859 41 42 43 41 H 0.000000 42 H 6.538374 0.000000 43 H 6.659986 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698627623 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000036 -0.000021 0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000162 -0.000000067 -0.000000146 2 9 -0.000000532 0.000000248 0.000000261 3 9 -0.000000231 0.000000170 0.000000121 4 8 -0.000000213 0.000000101 -0.000000150 5 1 -0.000000057 0.000000102 -0.000000057 6 7 -0.000000494 0.000000381 -0.000000371 7 7 -0.000000435 0.000000312 -0.000000254 8 7 -0.000000362 0.000000277 -0.000000256 9 7 0.000000190 -0.000000113 0.000000033 10 7 0.000000857 -0.000000572 0.000000337 11 6 -0.000000543 0.000000435 -0.000000339 12 6 -0.000000315 0.000000295 -0.000000387 13 6 -0.000000219 0.000000173 -0.000000243 14 6 -0.000000129 0.000000148 -0.000000075 15 6 -0.000000309 0.000000170 0.000000058 16 6 -0.000000384 0.000000202 0.000000073 17 6 -0.000000485 0.000000185 0.000000180 18 6 -0.000000526 0.000000222 0.000000292 19 6 -0.000000445 0.000000162 0.000000243 20 6 -0.000000442 0.000000121 0.000000055 21 6 -0.000000058 0.000000016 -0.000000028 22 6 0.000000081 -0.000000009 -0.000000042 23 6 0.000000306 -0.000000164 -0.000000047 24 6 0.000000288 -0.000000165 -0.000000010 25 6 0.000000432 -0.000000274 0.000000094 26 6 0.000000564 -0.000000350 0.000000040 27 6 0.000000679 -0.000000407 0.000000132 28 6 0.000000649 -0.000000414 0.000000231 29 6 0.000000504 -0.000000356 0.000000231 30 6 0.000000406 -0.000000266 0.000000166 31 6 0.000000770 -0.000000538 0.000000206 32 1 -0.000000653 0.000000466 -0.000000311 33 1 -0.000000264 0.000000284 -0.000000402 34 1 -0.000000339 0.000000201 0.000000040 35 1 -0.000000604 0.000000210 0.000000397 36 1 -0.000000067 0.000000031 0.000000025 37 1 0.000000401 -0.000000192 -0.000000109 38 1 0.000000590 -0.000000309 -0.000000029 39 1 0.000000784 -0.000000456 0.000000069 40 1 0.000000498 -0.000000387 0.000000296 41 1 0.000000297 -0.000000235 0.000000187 42 1 -0.000000216 0.000000181 -0.000000196 43 1 -0.000000135 0.000000179 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000014 Search for a local minimum. Step number 202 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 202 DE= -1.36D-11 DEPred=-3.41D-12 R= 4.01D+00 Trust test= 4.01D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.04886151D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002362 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08456 0.00000 0.00000 0.00004 0.00004 -3.08453 D80 0.05681 0.00000 0.00000 0.00004 0.00004 0.05685 D81 0.06742 0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07438 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.797344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324020 7.730575 2 9 0 -0.344253 7.440162 1.384534 3 9 0 2.915355 10.184018 4.809391 4 8 0 2.686182 5.923225 5.016099 5 1 0 1.735406 5.738939 4.989466 6 7 0 5.236107 6.059178 1.637514 7 7 0 4.965884 8.136658 2.516512 8 7 0 4.761266 7.181193 3.467745 9 7 0 1.865142 7.709363 8.759097 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410728 1.445527 12 6 0 4.924330 5.954572 2.918374 13 6 0 4.394759 7.545817 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417227 3.178970 17 6 0 0.432389 8.130342 2.249844 18 6 0 0.407834 9.530792 2.237803 19 6 0 1.238045 10.189716 3.119849 20 6 0 2.024338 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745901 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077576 6.425056 12.172561 27 6 0 0.734536 6.900028 13.431554 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762316 9.173457 12.570016 30 6 0 1.104877 8.688511 11.315136 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871222 0.493522 33 1 0 4.804867 5.041984 3.483012 34 1 0 1.166299 6.335718 3.134647 35 1 0 -0.299555 10.040788 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592150 4.604222 9.982735 38 1 0 1.201874 5.356306 12.037510 39 1 0 0.591751 6.210781 14.256197 40 1 0 0.638824 10.238799 12.729908 41 1 0 1.251178 9.371924 10.487407 42 1 0 4.648196 8.594786 4.955047 43 1 0 4.966106 6.936346 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754262 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695084 4.042804 4.722346 8 N 5.319717 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943440 4.638232 5.260904 12 C 5.576993 5.684857 5.049767 3.067693 3.808563 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928567 8.468973 7.352169 7.245713 27 C 6.088151 12.107280 9.480626 8.693845 8.580135 28 C 6.798244 12.317181 9.330748 9.185171 9.089407 29 C 6.343470 11.372943 8.116903 8.445528 8.378996 30 C 5.031726 10.113121 6.916581 7.058696 7.007970 31 C 8.225624 13.629195 10.574159 10.612582 10.509747 32 H 8.349444 5.898800 5.523279 5.657129 6.222069 33 H 5.002716 6.055436 5.636493 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964437 8.859376 7.198943 7.078559 39 H 6.773700 12.964073 10.508468 9.478858 9.348951 40 H 7.177345 11.726736 8.241370 9.072965 9.020293 41 H 4.984249 9.441367 5.972340 6.624799 6.607602 42 H 4.950598 6.245500 2.355761 3.315187 4.079387 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124310 16 C 4.544878 3.908194 3.598614 5.629370 12.991934 17 C 5.266913 4.541336 4.596014 6.678352 13.789565 18 C 5.977012 4.774632 5.097621 6.925939 13.765797 19 C 5.936595 4.298354 4.646001 6.192457 12.976791 20 C 5.276630 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332011 10.549304 9.482359 3.731145 4.842262 27 C 12.651899 11.771649 10.750399 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946136 10.139628 4.228818 3.520029 30 C 10.846051 9.624329 8.787646 2.840786 4.844833 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044956 34 H 4.345252 4.249979 3.708041 5.831785 13.223413 35 H 6.819043 5.675831 6.109616 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922145 7.689549 3.348689 7.728850 38 H 11.177164 10.608843 9.457291 4.089596 5.640516 39 H 13.447089 12.675262 11.606776 5.838269 3.496379 40 H 12.713987 11.289637 10.589199 4.865104 3.502314 41 H 10.255464 8.880321 8.148353 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026422 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800971 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656112 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816437 25 C 10.440075 9.061152 7.016734 6.190188 7.090645 26 C 11.550530 10.032889 8.143131 7.334170 8.308107 27 C 12.817058 11.356726 9.378814 8.593872 9.504051 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122827 10.992624 8.711873 7.961548 8.634234 30 C 10.779099 9.621240 7.369368 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522324 9.867789 8.189733 7.385169 8.449948 39 H 13.682585 12.140145 10.260359 9.483563 10.437561 40 H 12.512365 11.531972 9.160555 8.449956 8.999849 41 H 10.077635 9.080782 6.732685 5.969646 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048756 10.088834 10.430415 9.805611 8.779363 27 C 10.275369 11.253248 11.503378 10.835443 9.863224 28 C 10.512875 11.390701 11.470438 10.711321 9.816815 29 C 9.563067 10.378000 10.344466 9.516552 8.661261 30 C 8.235248 9.107321 9.142936 8.332711 7.410633 31 C 11.874682 12.704810 12.722646 11.944650 11.101136 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342713 5.493380 6.405766 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855638 7.743026 38 H 9.095137 10.202244 10.681343 10.143364 9.077819 39 H 11.158355 12.159877 12.469888 11.843473 10.861283 40 H 9.973803 10.692050 10.518503 9.628847 8.861468 41 H 7.565637 8.370745 8.294120 7.412817 6.527025 42 H 4.068832 5.030592 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650920 7.248796 8.696734 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474371 5.223346 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027218 11.697758 33 H 9.555827 10.908410 11.468516 10.769630 9.398364 34 H 9.038790 10.321393 10.698952 9.861144 8.512332 35 H 11.270750 12.297705 12.211106 11.068532 9.921842 36 H 6.274913 7.346565 7.334563 6.233376 4.932626 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339638 9.488947 9.597131 8.568704 7.281114 43 H 7.718086 8.967563 9.323442 8.503251 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088310 5.278541 3.877406 0.000000 35 H 13.419809 6.261022 7.391823 4.274613 0.000000 36 H 8.653609 6.856085 5.465400 4.526666 5.863207 37 H 6.619138 10.759332 7.263578 7.076420 10.179768 38 H 4.588183 12.562370 9.287615 8.956645 11.550647 39 H 2.678195 14.696071 11.626605 11.137081 13.265698 40 H 2.681361 13.367259 11.395959 10.372141 11.184371 41 H 4.606064 10.951529 8.968758 7.955427 9.059480 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516231 10.423513 8.900916 43 H 3.316838 6.057356 7.686061 9.792390 9.029878 41 42 43 41 H 0.000000 42 H 6.538400 0.000000 43 H 6.660011 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697339366 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000033 0.000019 -0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3441. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000149 -0.000000025 -0.000000132 2 9 -0.000000560 0.000000222 0.000000229 3 9 -0.000000296 0.000000155 0.000000067 4 8 -0.000000070 0.000000153 -0.000000140 5 1 -0.000000207 0.000000082 -0.000000064 6 7 -0.000000455 0.000000417 -0.000000463 7 7 -0.000000482 0.000000309 -0.000000223 8 7 -0.000000302 0.000000310 -0.000000316 9 7 0.000000181 -0.000000091 0.000000017 10 7 0.000000862 -0.000000590 0.000000290 11 6 -0.000000539 0.000000375 -0.000000300 12 6 -0.000000388 0.000000349 -0.000000312 13 6 -0.000000200 0.000000188 -0.000000231 14 6 -0.000000205 0.000000132 -0.000000109 15 6 -0.000000299 0.000000068 0.000000027 16 6 -0.000000347 0.000000174 0.000000107 17 6 -0.000000456 0.000000295 0.000000249 18 6 -0.000000515 0.000000203 0.000000299 19 6 -0.000000535 0.000000152 0.000000167 20 6 -0.000000309 0.000000179 0.000000158 21 6 -0.000000042 0.000000046 -0.000000034 22 6 0.000000081 -0.000000068 -0.000000008 23 6 0.000000315 -0.000000167 -0.000000096 24 6 0.000000322 -0.000000184 0.000000042 25 6 0.000000422 -0.000000250 0.000000058 26 6 0.000000557 -0.000000328 0.000000065 27 6 0.000000663 -0.000000394 0.000000085 28 6 0.000000649 -0.000000440 0.000000187 29 6 0.000000528 -0.000000378 0.000000249 30 6 0.000000409 -0.000000276 0.000000163 31 6 0.000000769 -0.000000497 0.000000291 32 1 -0.000000650 0.000000458 -0.000000314 33 1 -0.000000264 0.000000250 -0.000000408 34 1 -0.000000340 0.000000174 0.000000020 35 1 -0.000000593 0.000000219 0.000000393 36 1 -0.000000078 0.000000032 0.000000056 37 1 0.000000398 -0.000000201 -0.000000104 38 1 0.000000575 -0.000000334 -0.000000037 39 1 0.000000772 -0.000000473 0.000000084 40 1 0.000000505 -0.000000362 0.000000303 41 1 0.000000312 -0.000000225 0.000000190 42 1 -0.000000234 0.000000188 -0.000000185 43 1 -0.000000102 0.000000152 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 Search for a local minimum. Step number 203 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 203 DE= 4.05D-11 DEPred=-2.80D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.85415155D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003228 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00005 -0.00005 -3.08458 D80 0.05685 -0.00000 0.00000 -0.00005 -0.00005 0.05680 D81 0.06746 -0.00000 0.00000 -0.00005 -0.00005 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00005 -0.00005 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.112348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730579 2 9 0 -0.344253 7.440133 1.384538 3 9 0 2.915338 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016103 5 1 0 1.735419 5.738931 4.989469 6 7 0 5.236109 6.059198 1.637508 7 7 0 4.965880 8.136675 2.516511 8 7 0 4.761267 7.181207 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174048 15.990752 11 6 0 5.245778 7.410749 1.445525 12 6 0 4.924335 5.954588 2.918368 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417212 3.178973 17 6 0 0.432384 8.130320 2.249847 18 6 0 0.407819 9.530770 2.237804 19 6 0 1.238026 10.189701 3.119848 20 6 0 2.024326 9.510122 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745909 5.482401 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077519 6.425053 12.172549 27 6 0 0.734479 6.900027 13.431541 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762372 9.173463 12.570028 30 6 0 1.104933 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871246 0.493520 33 1 0 4.804876 5.041998 3.483004 34 1 0 1.166309 6.335702 3.134651 35 1 0 -0.299574 10.040760 1.586731 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592166 4.604220 9.982739 38 1 0 1.201768 5.356298 12.037488 39 1 0 0.591649 6.210776 14.256174 40 1 0 0.638925 10.238809 12.729929 41 1 0 1.251277 9.371931 10.487429 42 1 0 4.648191 8.594797 4.955047 43 1 0 4.966113 6.936357 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754252 5.697451 4.235028 4.857267 7 N 6.547937 5.473943 3.695081 4.042807 4.722348 8 N 5.319722 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684848 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928541 8.468975 7.352169 7.245704 27 C 6.088152 12.107257 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330744 9.185171 9.089408 29 C 6.343471 11.372962 8.116897 8.445528 8.379004 30 C 5.031726 10.113141 6.916575 7.058697 7.007980 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002723 6.055423 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122581 38 H 4.416057 10.964393 8.859381 7.198943 7.078543 39 H 6.773701 12.964037 10.508470 9.478857 9.348940 40 H 7.177346 11.726770 8.241361 9.072966 9.020306 41 H 4.984250 9.441408 5.972331 6.624800 6.607620 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544871 3.908194 3.598611 5.629369 12.991933 17 C 5.266904 4.541336 4.596010 6.678350 13.789563 18 C 5.977002 4.774631 5.097617 6.925937 13.765794 19 C 5.936587 4.298352 4.645997 6.192455 12.976787 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332026 10.549316 9.482374 3.731146 4.842262 27 C 12.651913 11.771658 10.750412 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946123 10.139618 4.228816 3.520029 30 C 10.846043 9.624316 8.787635 2.840784 4.844834 31 C 14.470649 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602577 14.044962 34 H 4.345246 4.249981 3.708039 5.831786 13.223413 35 H 6.819033 5.675829 6.109612 7.846290 14.431933 36 H 6.330981 4.816758 4.216971 2.561369 9.748713 37 H 9.221614 8.922149 7.689553 3.348689 7.728853 38 H 11.177190 10.608866 9.457318 4.089599 5.640515 39 H 13.447109 12.675278 11.606795 5.838270 3.496379 40 H 12.713972 11.289616 10.589180 4.865102 3.502314 41 H 10.255447 8.880297 8.148331 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932897 5.035707 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156356 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634828 5.698007 4.821300 5.816436 25 C 10.440077 9.061157 7.016736 6.190188 7.090644 26 C 11.550542 10.032906 8.143147 7.334172 8.308100 27 C 12.817069 11.356741 9.378827 8.593873 9.504044 28 C 13.086505 11.800917 9.638317 8.875975 9.655148 29 C 12.122816 10.992618 8.711861 7.961545 8.634238 30 C 10.779089 9.621232 7.369355 6.586028 7.302410 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544330 3.783488 3.837949 2.805651 2.179403 35 H 6.139041 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926675 6.569238 5.719339 6.871108 38 H 11.522347 9.867817 8.189761 7.385174 8.449936 39 H 13.682602 12.140167 10.260380 9.483566 10.437551 40 H 12.512346 11.531957 9.160534 8.449952 8.999857 41 H 10.077614 9.080764 6.732658 5.969641 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088813 10.430395 9.805597 8.779355 27 C 10.275356 11.253229 11.503359 10.835429 9.863216 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563078 10.378015 10.344479 9.516558 8.661263 30 C 8.235260 9.107337 9.142950 8.332719 7.410636 31 C 11.874681 12.704808 12.722643 11.944645 11.101133 32 H 5.080573 5.342143 5.606369 5.494551 5.187971 33 H 4.342703 5.493368 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577650 9.255138 8.855635 7.743024 38 H 9.095112 10.202209 10.681310 10.143343 9.077809 39 H 11.158335 12.159848 12.469859 11.843454 10.861273 40 H 9.973823 10.692077 10.518528 9.628862 8.861473 41 H 7.565663 8.370779 8.294153 7.412838 6.527034 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300455 6.650929 7.248804 8.696741 34 H 3.901322 4.644149 6.322353 6.649230 8.022105 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128258 43 H 2.765435 3.474375 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027206 11.697747 33 H 9.555847 10.908427 11.468523 10.769626 9.398359 34 H 9.038776 10.321380 10.698952 9.861156 8.512346 35 H 11.270726 12.297682 12.211102 11.068547 9.921860 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230910 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488959 9.597128 8.568686 7.281096 43 H 7.718112 8.967585 9.323446 8.503238 7.176472 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088311 5.278542 3.877395 0.000000 35 H 13.419805 6.261016 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263587 7.076418 10.179763 38 H 4.588183 12.562392 9.287646 8.956618 11.550607 39 H 2.678195 14.696086 11.626629 11.137061 13.265664 40 H 2.681361 13.367240 11.395947 10.372162 11.184403 41 H 4.606064 10.951508 8.968743 7.955454 9.059519 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516260 10.423534 8.900887 43 H 3.316839 6.057362 7.686104 9.792422 9.029852 41 42 43 41 H 0.000000 42 H 6.538365 0.000000 43 H 6.659978 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698943199 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000045 -0.000026 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2006 737. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 3 cycles NFock= 3 Conv=0.95D-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 0.000000136 -0.000000112 -0.000000045 2 9 -0.000000550 0.000000236 0.000000242 3 9 -0.000000343 0.000000075 0.000000020 4 8 -0.000000161 0.000000055 -0.000000169 5 1 -0.000000087 0.000000121 -0.000000051 6 7 -0.000000528 0.000000435 -0.000000234 7 7 -0.000000410 0.000000493 -0.000000352 8 7 -0.000000376 0.000000194 -0.000000196 9 7 0.000000123 -0.000000114 0.000000283 10 7 0.000000856 -0.000000566 0.000000349 11 6 -0.000000540 0.000000332 -0.000000357 12 6 -0.000000271 0.000000169 -0.000000555 13 6 -0.000000241 0.000000202 -0.000000194 14 6 -0.000000107 0.000000032 -0.000000200 15 6 -0.000000261 0.000000389 0.000000115 16 6 -0.000000419 0.000000101 0.000000051 17 6 -0.000000559 0.000000082 0.000000099 18 6 -0.000000496 0.000000383 0.000000309 19 6 -0.000000309 -0.000000018 0.000000404 20 6 -0.000000398 0.000000330 0.000000050 21 6 -0.000000032 0.000000073 -0.000000061 22 6 0.000000063 -0.000000130 -0.000000001 23 6 0.000000291 0.000000004 -0.000000009 24 6 0.000000299 -0.000000331 -0.000000041 25 6 0.000000446 -0.000000323 0.000000060 26 6 0.000000604 -0.000000302 -0.000000122 27 6 0.000000723 -0.000000633 0.000000064 28 6 0.000000665 -0.000000433 0.000000171 29 6 0.000000529 -0.000000229 0.000000050 30 6 0.000000423 -0.000000395 0.000000125 31 6 0.000000695 -0.000000440 0.000000466 32 1 -0.000000658 0.000000477 -0.000000292 33 1 -0.000000265 0.000000320 -0.000000399 34 1 -0.000000340 0.000000160 0.000000040 35 1 -0.000000640 0.000000218 0.000000363 36 1 -0.000000070 0.000000125 0.000000026 37 1 0.000000420 -0.000000088 -0.000000191 38 1 0.000000599 -0.000000250 0.000000006 39 1 0.000000791 -0.000000458 0.000000126 40 1 0.000000466 -0.000000347 0.000000325 41 1 0.000000270 -0.000000224 0.000000204 42 1 -0.000000215 0.000000230 -0.000000195 43 1 -0.000000125 0.000000157 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000061 Search for a local minimum. Step number 204 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 204 DE= -1.32D-11 DEPred=-5.11D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.28281186D-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: 0.26477 0.73523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002376 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 0.00000 2.59833 R5 1.83084 -0.00000 -0.00000 0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R8 2.49898 -0.00000 -0.00000 0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 -0.00000 0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 -0.00000 0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 -0.00000 0.00000 2.19883 R16 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 -0.00000 0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 -0.00000 0.00000 -0.00000 2.94427 R19 2.05506 0.00000 -0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 -0.00000 0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 -0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 -0.00000 0.00000 -0.00000 2.64309 R25 2.62785 0.00000 -0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 0.00000 2.05658 R30 2.58317 -0.00000 -0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 -0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 -0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 -0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 -0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 -0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 -0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 0.00000 1.78426 A5 1.91099 -0.00000 -0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 0.00000 2.26219 A8 1.96591 -0.00000 -0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 -0.00000 0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 0.00000 2.14952 A11 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 -0.00000 0.00000 2.21359 A14 2.14148 -0.00000 -0.00000 0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 -0.00000 0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 0.00000 1.91555 A19 1.88071 -0.00000 -0.00000 0.00000 -0.00000 1.88071 A20 1.91389 0.00000 -0.00000 0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 -0.00000 0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.821919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176974 5.324019 7.730576 2 9 0 -0.344252 7.440154 1.384534 3 9 0 2.915350 10.184018 4.809390 4 8 0 2.686185 5.923225 5.016100 5 1 0 1.735409 5.738937 4.989467 6 7 0 5.236107 6.059184 1.637512 7 7 0 4.965884 8.136663 2.516512 8 7 0 4.761266 7.181197 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174043 15.990753 11 6 0 5.245781 7.410734 1.445527 12 6 0 4.924331 5.954576 2.918372 13 6 0 4.394759 7.545819 4.820638 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988128 8.114302 4.089122 16 6 0 1.182032 7.417223 3.178971 17 6 0 0.432388 8.130336 2.249844 18 6 0 0.407830 9.530786 2.237802 19 6 0 1.238040 10.189712 3.119848 20 6 0 2.024335 9.510128 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077561 6.425055 12.172558 27 6 0 0.734521 6.900028 13.431551 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762331 9.173459 12.570020 30 6 0 1.104892 8.688512 11.315139 31 6 0 0.219766 8.774273 14.936544 32 1 0 5.470910 7.871229 0.493522 33 1 0 4.804868 5.041988 3.483010 34 1 0 1.166302 6.335713 3.134648 35 1 0 -0.299560 10.040780 1.586730 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592154 4.604221 9.982736 38 1 0 1.201846 5.356304 12.037505 39 1 0 0.591725 6.210780 14.256191 40 1 0 0.638851 10.238802 12.729914 41 1 0 1.251204 9.371926 10.487413 42 1 0 4.648195 8.594789 4.955047 43 1 0 4.966107 6.936348 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857419 5.754258 5.697454 4.235026 4.857267 7 N 6.547934 5.473942 3.695083 4.042805 4.722347 8 N 5.319718 5.520249 3.771518 2.878517 3.681245 9 N 2.616287 7.703122 4.777766 4.227817 4.255529 10 N 9.385756 14.711370 11.616470 11.772659 11.665332 11 C 7.298890 5.590443 4.943438 4.638233 5.260905 12 C 5.576995 5.684854 5.049765 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853065 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717025 4.213529 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706612 10.928561 8.468974 7.352169 7.245710 27 C 6.088151 12.107275 9.480626 8.693845 8.580134 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372949 8.116902 8.445528 8.378998 30 C 5.031726 10.113127 6.916580 7.058697 7.007972 31 C 8.225624 13.629196 10.574158 10.612583 10.509747 32 H 8.349445 5.898800 5.523277 5.657130 6.222070 33 H 5.002718 6.055431 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227742 3.386186 3.645649 37 H 2.435641 9.258578 7.723244 5.253965 5.122581 38 H 4.416056 10.964426 8.859378 7.198944 7.078555 39 H 6.773700 12.964065 10.508469 9.478858 9.348948 40 H 7.177346 11.726746 8.241368 9.072966 9.020296 41 H 4.984250 9.441378 5.972338 6.624800 6.607607 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598613 5.629370 12.991935 17 C 5.266910 4.541336 4.596013 6.678352 13.789566 18 C 5.977008 4.774632 5.097620 6.925939 13.765798 19 C 5.936592 4.298353 4.645999 6.192457 12.976791 20 C 5.276628 3.572545 3.634058 5.083586 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404389 26 C 11.332015 10.549307 9.482363 3.731145 4.842262 27 C 12.651903 11.771651 10.750403 4.874951 3.516312 28 C 13.065179 11.958828 11.054003 5.079760 2.596639 29 C 12.216100 10.946133 10.139625 4.228817 3.520029 30 C 10.846049 9.624325 8.787643 2.840785 4.844834 31 C 14.470648 13.311250 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345250 4.249980 3.708040 5.831786 13.223414 35 H 6.819039 5.675830 6.109614 7.846292 14.431937 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221609 8.922146 7.689550 3.348689 7.728851 38 H 11.177171 10.608849 9.457298 4.089597 5.640516 39 H 13.447094 12.675266 11.606781 5.838269 3.496379 40 H 12.713982 11.289631 10.589194 4.865104 3.502314 41 H 10.255460 8.880314 8.148347 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800967 5.148469 4.392152 2.816230 19 C 5.156360 5.618336 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907399 24 C 9.076756 7.634824 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016735 6.190188 7.090645 26 C 11.550533 10.032893 8.143135 7.334170 8.308106 27 C 12.817061 11.356730 9.378818 8.593872 9.504050 28 C 13.086505 11.800914 9.638317 8.875975 9.655150 29 C 12.122824 10.992623 8.711870 7.961547 8.634235 30 C 10.779096 9.621238 7.369364 6.586030 7.302407 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701002 7.926670 6.569235 5.719339 6.871109 38 H 11.522330 9.867796 8.189740 7.385170 8.449946 39 H 13.682589 12.140151 10.260365 9.483564 10.437559 40 H 12.512360 11.531968 9.160549 8.449955 8.999852 41 H 10.077629 9.080777 6.732677 5.969645 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711420 8.311478 7.842807 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048753 10.088829 10.430411 9.805608 8.779361 27 C 10.275366 11.253244 11.503374 10.835440 9.863222 28 C 10.512875 11.390701 11.470438 10.711320 9.816815 29 C 9.563070 10.378005 10.344470 9.516554 8.661262 30 C 8.235251 9.107326 9.142941 8.332714 7.410635 31 C 11.874682 12.704811 12.722646 11.944649 11.101136 32 H 5.080574 5.342145 5.606373 5.494555 5.187974 33 H 4.342710 5.493375 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095131 10.202236 10.681335 10.143359 9.077817 39 H 11.158351 12.159870 12.469881 11.843469 10.861281 40 H 9.973809 10.692058 10.518510 9.628852 8.861470 41 H 7.565644 8.370755 8.294130 7.412823 6.527028 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420407 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644150 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250814 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223348 5.385119 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561561 13.811922 14.033680 13.027214 11.697755 33 H 9.555833 10.908414 11.468518 10.769629 9.398362 34 H 9.038787 10.321390 10.698953 9.861148 8.512336 35 H 11.270744 12.297700 12.211106 11.068537 9.921847 36 H 6.274914 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339642 9.488950 9.597129 8.568699 7.281109 43 H 7.718093 8.967568 9.323443 8.503248 7.176483 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088311 5.278542 3.877402 0.000000 35 H 13.419809 6.261020 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619139 10.759334 7.263581 7.076420 10.179767 38 H 4.588183 12.562376 9.287623 8.956638 11.550638 39 H 2.678195 14.696075 11.626611 11.137077 13.265690 40 H 2.681361 13.367254 11.395956 10.372147 11.184381 41 H 4.606064 10.951523 8.968754 7.955435 9.059492 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516238 10.423518 8.900908 43 H 3.316838 6.057358 7.686072 9.792398 9.029871 41 42 43 41 H 0.000000 42 H 6.538391 0.000000 43 H 6.660002 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697556610 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000033 0.000019 -0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2492 1684. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000000157 -0.000000041 -0.000000139 2 9 -0.000000510 0.000000263 0.000000287 3 9 -0.000000182 0.000000230 0.000000165 4 8 -0.000000144 0.000000149 -0.000000142 5 1 -0.000000136 0.000000089 -0.000000063 6 7 -0.000000465 0.000000379 -0.000000465 7 7 -0.000000468 0.000000256 -0.000000189 8 7 -0.000000330 0.000000324 -0.000000315 9 7 0.000000193 -0.000000103 -0.000000005 10 7 0.000000866 -0.000000592 0.000000285 11 6 -0.000000541 0.000000432 -0.000000320 12 6 -0.000000369 0.000000364 -0.000000281 13 6 -0.000000192 0.000000163 -0.000000269 14 6 -0.000000151 0.000000132 -0.000000092 15 6 -0.000000303 -0.000000010 0.000000060 16 6 -0.000000410 0.000000222 0.000000027 17 6 -0.000000442 0.000000291 0.000000240 18 6 -0.000000535 0.000000115 0.000000293 19 6 -0.000000567 0.000000218 0.000000117 20 6 -0.000000422 0.000000114 0.000000080 21 6 -0.000000057 0.000000019 -0.000000016 22 6 0.000000079 -0.000000029 -0.000000011 23 6 0.000000317 -0.000000183 -0.000000087 24 6 0.000000307 -0.000000153 -0.000000009 25 6 0.000000425 -0.000000262 0.000000087 26 6 0.000000554 -0.000000335 0.000000073 27 6 0.000000668 -0.000000400 0.000000109 28 6 0.000000657 -0.000000448 0.000000186 29 6 0.000000518 -0.000000363 0.000000244 30 6 0.000000408 -0.000000260 0.000000166 31 6 0.000000758 -0.000000499 0.000000291 32 1 -0.000000648 0.000000464 -0.000000326 33 1 -0.000000263 0.000000255 -0.000000406 34 1 -0.000000332 0.000000201 0.000000039 35 1 -0.000000579 0.000000209 0.000000416 36 1 -0.000000074 0.000000035 0.000000040 37 1 0.000000398 -0.000000208 -0.000000098 38 1 0.000000573 -0.000000328 -0.000000035 39 1 0.000000768 -0.000000460 0.000000073 40 1 0.000000510 -0.000000374 0.000000304 41 1 0.000000314 -0.000000228 0.000000191 42 1 -0.000000226 0.000000185 -0.000000188 43 1 -0.000000124 0.000000171 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000026 Search for a local minimum. Step number 205 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 205 DE= -7.28D-12 DEPred=-1.82D-11 R= 3.99D-01 Trust test= 3.99D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.19373530D-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: 0.71454 0.28546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000696 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 3.38794 0.00000 -0.00000 0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 -0.00000 0.00000 0.00000 2.59833 R5 1.83084 0.00000 0.00000 -0.00000 0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 -0.00000 0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 0.00000 0.00000 2.05506 R20 2.06523 -0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 -0.00000 0.00000 2.58317 R31 2.61985 -0.00000 -0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 -0.00000 0.00000 -0.00000 2.62416 R39 2.04921 0.00000 -0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 -0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 -0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 -0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 -0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 -0.00000 0.00000 1.54984 A2 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90174 A3 1.78872 -0.00000 -0.00000 0.00000 -0.00000 1.78872 A4 1.78426 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0.00000 0.00000 0.00000 0.06634 D59 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 -0.00000 -0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D63 -3.11849 0.00000 -0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 -0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 -0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 -0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 0.00000 -0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 -0.00000 0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 -0.00000 0.00000 0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 -0.00000 0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 -0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 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-0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.236513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176977 5.324019 7.730577 2 9 0 -0.344253 7.440148 1.384536 3 9 0 2.915347 10.184019 4.809389 4 8 0 2.686188 5.923225 5.016100 5 1 0 1.735413 5.738935 4.989467 6 7 0 5.236108 6.059187 1.637511 7 7 0 4.965882 8.136666 2.516511 8 7 0 4.761267 7.181200 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174044 15.990752 11 6 0 5.245779 7.410737 1.445526 12 6 0 4.924333 5.954579 2.918371 13 6 0 4.394760 7.545822 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988128 8.114300 4.089123 16 6 0 1.182032 7.417220 3.178972 17 6 0 0.432386 8.130331 2.249846 18 6 0 0.407826 9.530782 2.237804 19 6 0 1.238036 10.189709 3.119849 20 6 0 2.024332 9.510127 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745905 5.482402 9.372284 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077548 6.425054 12.172555 27 6 0 0.734508 6.900028 13.431548 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762343 9.173460 12.570022 30 6 0 1.104903 8.688513 11.315142 31 6 0 0.219765 8.774274 14.936544 32 1 0 5.470907 7.871233 0.493520 33 1 0 4.804872 5.041991 3.483009 34 1 0 1.166304 6.335711 3.134649 35 1 0 -0.299565 10.040774 1.586732 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592157 4.604221 9.982736 38 1 0 1.201823 5.356302 12.037500 39 1 0 0.591702 6.210779 14.256186 40 1 0 0.638872 10.238804 12.729918 41 1 0 1.251225 9.371927 10.487417 42 1 0 4.648194 8.594792 4.955046 43 1 0 4.966110 6.936351 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968837 0.000000 6 N 6.857420 5.754258 5.697454 4.235026 4.857267 7 N 6.547935 5.473942 3.695083 4.042805 4.722347 8 N 5.319719 5.520249 3.771518 2.878517 3.681244 9 N 2.616287 7.703121 4.777766 4.227817 4.255529 10 N 9.385756 14.711368 11.616469 11.772659 11.665332 11 C 7.298891 5.590443 4.943438 4.638233 5.260905 12 C 5.576997 5.684854 5.049766 3.067693 3.808563 13 C 4.280505 5.854588 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649359 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615941 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833999 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717024 4.213529 2.887283 2.982584 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928553 8.468974 7.352169 7.245708 27 C 6.088152 12.107268 9.480626 8.693846 8.580132 28 C 6.798244 12.317179 9.330746 9.185171 9.089407 29 C 6.343470 11.372951 8.116901 8.445528 8.378999 30 C 5.031726 10.113130 6.916578 7.058697 7.007974 31 C 8.225624 13.629193 10.574157 10.612583 10.509748 32 H 8.349446 5.898800 5.523277 5.657130 6.222070 33 H 5.002720 6.055431 5.636492 2.759667 3.489517 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227742 3.386186 3.645649 37 H 2.435641 9.258575 7.723244 5.253965 5.122581 38 H 4.416056 10.964415 8.859379 7.198944 7.078551 39 H 6.773700 12.964055 10.508470 9.478858 9.348946 40 H 7.177346 11.726751 8.241366 9.072966 9.020299 41 H 4.984250 9.441385 5.972336 6.624800 6.607611 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055156 0.000000 10 N 15.615691 14.421156 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558867 3.367585 2.991168 4.689112 12.124309 16 C 4.544875 3.908194 3.598613 5.629369 12.991934 17 C 5.266910 4.541336 4.596013 6.678351 13.789564 18 C 5.977008 4.774632 5.097620 6.925938 13.765795 19 C 5.936592 4.298354 4.646000 6.192456 12.976789 20 C 5.276628 3.572545 3.634058 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334496 9.380525 8.392556 2.446184 5.404389 26 C 11.332018 10.549310 9.482366 3.731145 4.842262 27 C 12.651906 11.771654 10.750406 4.874951 3.516312 28 C 13.065180 11.958829 11.054003 5.079760 2.596639 29 C 12.216099 10.946131 10.139623 4.228817 3.520029 30 C 10.846048 9.624323 8.787641 2.840785 4.844834 31 C 14.470649 13.311251 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602575 14.044959 34 H 4.345250 4.249980 3.708040 5.831785 13.223413 35 H 6.819040 5.675831 6.109615 7.846290 14.431934 36 H 6.330982 4.816760 4.216972 2.561370 9.748715 37 H 9.221610 8.922147 7.689551 3.348689 7.728852 38 H 11.177176 10.608855 9.457304 4.089597 5.640516 39 H 13.447098 12.675270 11.606785 5.838269 3.496379 40 H 12.713980 11.289628 10.589190 4.865103 3.502314 41 H 10.255456 8.880310 8.148343 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015130 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418022 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035713 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156360 5.618337 4.455079 3.860368 2.410280 20 C 4.620655 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876998 7.209601 5.656114 4.771184 5.907398 24 C 9.076757 7.634825 5.698006 4.821301 5.816437 25 C 10.440077 9.061154 7.016736 6.190188 7.090644 26 C 11.550536 10.032897 8.143139 7.334171 8.308103 27 C 12.817063 11.356733 9.378821 8.593873 9.504048 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122822 10.992621 8.711868 7.961546 8.634235 30 C 10.779095 9.621237 7.369362 6.586029 7.302407 31 C 14.461245 13.210606 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211948 34 H 4.544331 3.783493 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701003 7.926671 6.569237 5.719339 6.871108 38 H 11.522335 9.867802 8.189747 7.385171 8.449942 39 H 13.682593 12.140156 10.260370 9.483565 10.437556 40 H 12.512357 11.531965 9.160545 8.449954 8.999853 41 H 10.077625 9.080774 6.732672 5.969644 6.562227 42 H 3.751777 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612309 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461417 26 C 9.048748 10.088823 10.430405 9.805603 8.779359 27 C 10.275363 11.253238 11.503368 10.835436 9.863220 28 C 10.512874 11.390699 11.470435 10.711318 9.816814 29 C 9.563072 10.378006 10.344471 9.516554 8.661261 30 C 8.235253 9.107328 9.142942 8.332714 7.410635 31 C 11.874681 12.704809 12.722644 11.944647 11.101134 32 H 5.080574 5.342144 5.606373 5.494555 5.187974 33 H 4.342710 5.493376 6.405762 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095125 10.202227 10.681327 10.143354 9.077814 39 H 11.158345 12.159863 12.469873 11.843464 10.861278 40 H 9.973812 10.692062 10.518514 9.628854 8.861470 41 H 7.565649 8.370761 8.294135 7.412826 6.527029 42 H 4.068832 5.030593 5.122519 4.188185 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775722 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420408 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474373 5.223350 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728992 32 H 12.561564 13.811925 14.033680 13.027213 11.697753 33 H 9.555837 10.908418 11.468520 10.769628 9.398361 34 H 9.038783 10.321386 10.698952 9.861149 8.512338 35 H 11.270737 12.297693 12.211103 11.068538 9.921849 36 H 6.274914 7.346565 7.334562 6.233374 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339646 9.488953 9.597130 8.568696 7.281106 43 H 7.718099 8.967574 9.323444 8.503245 7.176481 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088310 5.278541 3.877402 0.000000 35 H 13.419806 6.261021 7.391819 4.274613 0.000000 36 H 8.653609 6.856084 5.465399 4.526667 5.863208 37 H 6.619140 10.759335 7.263583 7.076419 10.179765 38 H 4.588183 12.562381 9.287630 8.956632 11.550627 39 H 2.678195 14.696078 11.626616 11.137071 13.265681 40 H 2.681361 13.367250 11.395953 10.372151 11.184385 41 H 4.606064 10.951519 8.968751 7.955440 9.059498 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516245 10.423524 8.900903 43 H 3.316838 6.057360 7.686082 9.792406 9.029866 41 42 43 41 H 0.000000 42 H 6.538384 0.000000 43 H 6.659995 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697594966 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000009 -0.000005 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2927 229. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000151 -0.000000023 -0.000000130 2 9 -0.000000578 0.000000203 0.000000203 3 9 -0.000000338 0.000000101 0.000000036 4 8 -0.000000160 0.000000122 -0.000000146 5 1 -0.000000112 0.000000099 -0.000000063 6 7 -0.000000484 0.000000381 -0.000000370 7 7 -0.000000453 0.000000359 -0.000000257 8 7 -0.000000326 0.000000253 -0.000000294 9 7 0.000000192 -0.000000146 -0.000000004 10 7 0.000000857 -0.000000579 0.000000319 11 6 -0.000000543 0.000000408 -0.000000313 12 6 -0.000000350 0.000000295 -0.000000374 13 6 -0.000000207 0.000000201 -0.000000195 14 6 -0.000000199 0.000000119 -0.000000037 15 6 -0.000000284 0.000000219 0.000000052 16 6 -0.000000335 0.000000167 0.000000129 17 6 -0.000000507 0.000000139 0.000000196 18 6 -0.000000557 0.000000203 0.000000239 19 6 -0.000000380 0.000000308 0.000000332 20 6 -0.000000304 0.000000112 0.000000150 21 6 -0.000000068 0.000000037 0.000000022 22 6 0.000000101 -0.000000001 -0.000000074 23 6 0.000000318 -0.000000158 -0.000000093 24 6 0.000000314 -0.000000143 0.000000007 25 6 0.000000423 -0.000000252 0.000000081 26 6 0.000000561 -0.000000324 0.000000055 27 6 0.000000669 -0.000000373 0.000000118 28 6 0.000000651 -0.000000420 0.000000197 29 6 0.000000511 -0.000000388 0.000000255 30 6 0.000000398 -0.000000275 0.000000186 31 6 0.000000785 -0.000000540 0.000000193 32 1 -0.000000650 0.000000466 -0.000000317 33 1 -0.000000262 0.000000290 -0.000000417 34 1 -0.000000340 0.000000175 0.000000026 35 1 -0.000000638 0.000000245 0.000000356 36 1 -0.000000069 -0.000000017 0.000000031 37 1 0.000000398 -0.000000199 -0.000000104 38 1 0.000000585 -0.000000323 -0.000000030 39 1 0.000000782 -0.000000459 0.000000071 40 1 0.000000501 -0.000000393 0.000000297 41 1 0.000000300 -0.000000236 0.000000197 42 1 -0.000000232 0.000000174 -0.000000198 43 1 -0.000000121 0.000000173 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000020 Search for a local minimum. Step number 206 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 206 DE= 8.19D-12 DEPred=-2.24D-12 R=-3.66D+00 Trust test=-3.66D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.35888659D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000950 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 -0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 0.00000 0.00000 0.00000 0.00000 -1.31262 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 0.00000 0.00000 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0.00002 0.00002 0.06745 D82 -3.07437 0.00000 0.00000 0.00001 0.00001 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.556490D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324020 7.730576 2 9 0 -0.344252 7.440156 1.384533 3 9 0 2.915351 10.184018 4.809390 4 8 0 2.686184 5.923225 5.016100 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236107 6.059182 1.637513 7 7 0 4.965884 8.136661 2.516512 8 7 0 4.761266 7.181196 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067843 9.174042 15.990753 11 6 0 5.245781 7.410732 1.445528 12 6 0 4.924330 5.954575 2.918373 13 6 0 4.394759 7.545819 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988128 8.114302 4.089122 16 6 0 1.182031 7.417224 3.178970 17 6 0 0.432388 8.130337 2.249844 18 6 0 0.407832 9.530787 2.237802 19 6 0 1.238042 10.189713 3.119848 20 6 0 2.024336 9.510128 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183980 7.111990 7.598934 23 6 0 1.745902 5.482403 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077565 6.425055 12.172559 27 6 0 0.734525 6.900028 13.431552 28 6 0 0.573810 8.280420 13.638679 29 6 0 0.762327 9.173458 12.570019 30 6 0 1.104887 8.688512 11.315138 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470911 7.871227 0.493523 33 1 0 4.804867 5.041987 3.483011 34 1 0 1.166301 6.335715 3.134648 35 1 0 -0.299558 10.040782 1.586730 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592153 4.604222 9.982735 38 1 0 1.201854 5.356304 12.037506 39 1 0 0.591733 6.210780 14.256193 40 1 0 0.638843 10.238801 12.729912 41 1 0 1.251196 9.371925 10.487411 42 1 0 4.648195 8.594788 4.955047 43 1 0 4.966107 6.936348 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697455 4.235026 4.857267 7 N 6.547934 5.473942 3.695084 4.042805 4.722347 8 N 5.319718 5.520249 3.771519 2.878517 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711371 11.616470 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638233 5.260905 12 C 5.576994 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933668 4.883936 25 C 4.012792 9.845779 7.107445 6.396317 6.323454 26 C 4.706611 10.928563 8.468973 7.352169 7.245711 27 C 6.088151 12.107277 9.480626 8.693845 8.580134 28 C 6.798244 12.317182 9.330747 9.185171 9.089407 29 C 6.343470 11.372948 8.116902 8.445528 8.378997 30 C 5.031726 10.113126 6.916580 7.058696 7.007972 31 C 8.225624 13.629196 10.574158 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222070 33 H 5.002717 6.055432 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253964 5.122581 38 H 4.416056 10.964429 8.859377 7.198943 7.078556 39 H 6.773700 12.964068 10.508469 9.478857 9.348949 40 H 7.177346 11.726744 8.241369 9.072966 9.020296 41 H 4.984250 9.441376 5.972339 6.624800 6.607606 42 H 4.950598 6.245500 2.355762 3.315187 4.079386 43 H 3.904144 6.752721 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598614 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789566 18 C 5.977009 4.774632 5.097620 6.925939 13.765798 19 C 5.936593 4.298354 4.646000 6.192457 12.976791 20 C 5.276629 3.572546 3.634058 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869693 1.343314 8.930028 23 C 8.505344 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404389 26 C 11.332013 10.549306 9.482361 3.731145 4.842262 27 C 12.651901 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958828 11.054002 5.079760 2.596639 29 C 12.216101 10.946134 10.139626 4.228818 3.520029 30 C 10.846049 9.624326 8.787644 2.840786 4.844834 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708040 5.831786 13.223414 35 H 6.819040 5.675831 6.109615 7.846293 14.431938 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689549 3.348689 7.728851 38 H 11.177168 10.608847 9.457296 4.089597 5.640516 39 H 13.447092 12.675264 11.606779 5.838269 3.496379 40 H 12.713984 11.289633 10.589195 4.865104 3.502314 41 H 10.255461 8.880316 8.148349 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015130 43 H 3.994596 3.239327 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578791 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455079 3.860368 2.410280 20 C 4.620656 4.715803 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076756 7.634823 5.698004 4.821300 5.816437 25 C 10.440075 9.061152 7.016734 6.190188 7.090645 26 C 11.550532 10.032891 8.143134 7.334170 8.308106 27 C 12.817060 11.356728 9.378816 8.593872 9.504050 28 C 13.086505 11.800913 9.638316 8.875975 9.655150 29 C 12.122825 10.992623 8.711870 7.961547 8.634235 30 C 10.779097 9.621238 7.369365 6.586030 7.302407 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522328 9.867794 8.189738 7.385169 8.449946 39 H 13.682588 12.140149 10.260363 9.483563 10.437560 40 H 12.512361 11.531969 9.160550 8.449956 8.999851 41 H 10.077631 9.080779 6.732680 5.969645 6.562224 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842807 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048754 10.088831 10.430412 9.805609 8.779362 27 C 10.275368 11.253245 11.503376 10.835441 9.863223 28 C 10.512875 11.390701 11.470438 10.711321 9.816815 29 C 9.563070 10.378004 10.344470 9.516554 8.661262 30 C 8.235251 9.107325 9.142940 8.332713 7.410635 31 C 11.874683 12.704811 12.722647 11.944650 11.101136 32 H 5.080574 5.342145 5.606374 5.494556 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889673 4.887315 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095133 10.202238 10.681338 10.143361 9.077818 39 H 11.158352 12.159873 12.469883 11.843471 10.861281 40 H 9.973808 10.692057 10.518509 9.628851 8.861470 41 H 7.565643 8.370753 8.294128 7.412822 6.527028 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076460 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250814 8.982448 10.017717 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967256 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713227 3.906557 6.133695 5.936093 7.128257 43 H 2.765434 3.474371 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811921 14.033680 13.027215 11.697756 33 H 9.555831 10.908412 11.468517 10.769629 9.398362 34 H 9.038788 10.321391 10.698953 9.861147 8.512335 35 H 11.270746 12.297702 12.211107 11.068536 9.921846 36 H 6.274913 7.346565 7.334563 6.233375 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339641 9.488948 9.597129 8.568700 7.281110 43 H 7.718090 8.967566 9.323442 8.503248 7.176484 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088311 5.278542 3.877403 0.000000 35 H 13.419810 6.261021 7.391819 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526667 5.863208 37 H 6.619138 10.759333 7.263580 7.076420 10.179768 38 H 4.588183 12.562374 9.287620 8.956640 11.550641 39 H 2.678195 14.696073 11.626609 11.137078 13.265693 40 H 2.681361 13.367256 11.395956 10.372146 11.184379 41 H 4.606064 10.951525 8.968755 7.955433 9.059489 42 H 10.921240 4.594084 3.848875 4.532202 6.157655 43 H 10.699450 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119616 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516235 10.423516 8.900910 43 H 3.316838 6.057357 7.686068 9.792395 9.029873 41 42 43 41 H 0.000000 42 H 6.538393 0.000000 43 H 6.660005 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697656329 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000013 0.000007 -0.000004 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2738 1748. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000154 -0.000000049 -0.000000137 2 9 -0.000000537 0.000000247 0.000000260 3 9 -0.000000281 0.000000161 0.000000075 4 8 -0.000000108 0.000000134 -0.000000140 5 1 -0.000000168 0.000000086 -0.000000063 6 7 -0.000000472 0.000000395 -0.000000421 7 7 -0.000000467 0.000000308 -0.000000239 8 7 -0.000000326 0.000000289 -0.000000278 9 7 0.000000182 -0.000000098 0.000000027 10 7 0.000000860 -0.000000585 0.000000303 11 6 -0.000000538 0.000000404 -0.000000317 12 6 -0.000000358 0.000000341 -0.000000354 13 6 -0.000000208 0.000000180 -0.000000238 14 6 -0.000000168 0.000000145 -0.000000089 15 6 -0.000000316 0.000000096 0.000000029 16 6 -0.000000371 0.000000199 0.000000083 17 6 -0.000000458 0.000000262 0.000000221 18 6 -0.000000518 0.000000181 0.000000309 19 6 -0.000000522 0.000000164 0.000000169 20 6 -0.000000344 0.000000157 0.000000136 21 6 -0.000000043 0.000000034 -0.000000050 22 6 0.000000078 -0.000000049 -0.000000007 23 6 0.000000313 -0.000000169 -0.000000085 24 6 0.000000304 -0.000000171 0.000000029 25 6 0.000000429 -0.000000261 0.000000069 26 6 0.000000558 -0.000000335 0.000000058 27 6 0.000000671 -0.000000404 0.000000098 28 6 0.000000649 -0.000000431 0.000000204 29 6 0.000000518 -0.000000367 0.000000240 30 6 0.000000409 -0.000000272 0.000000162 31 6 0.000000768 -0.000000506 0.000000273 32 1 -0.000000650 0.000000462 -0.000000319 33 1 -0.000000265 0.000000261 -0.000000404 34 1 -0.000000339 0.000000183 0.000000024 35 1 -0.000000590 0.000000216 0.000000400 36 1 -0.000000075 0.000000034 0.000000045 37 1 0.000000399 -0.000000203 -0.000000102 38 1 0.000000579 -0.000000328 -0.000000035 39 1 0.000000774 -0.000000467 0.000000079 40 1 0.000000504 -0.000000368 0.000000302 41 1 0.000000309 -0.000000226 0.000000186 42 1 -0.000000226 0.000000190 -0.000000188 43 1 -0.000000111 0.000000160 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000012 Search for a local minimum. Step number 207 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 207 Trust test= 0.00D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.65185838D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 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2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 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-3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 -0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00003 -0.00003 -3.08456 D80 0.05684 -0.00000 0.00000 -0.00003 -0.00003 0.05681 D81 0.06745 -0.00000 0.00000 -0.00003 -0.00003 0.06742 D82 -3.07436 -0.00000 0.00000 -0.00003 -0.00003 -3.07438 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.500343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344253 7.440141 1.384537 3 9 0 2.915343 10.184018 4.809389 4 8 0 2.686191 5.923224 5.016102 5 1 0 1.735416 5.738933 4.989468 6 7 0 5.236109 6.059192 1.637509 7 7 0 4.965881 8.136670 2.516511 8 7 0 4.761267 7.181203 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174046 15.990752 11 6 0 5.245779 7.410743 1.445525 12 6 0 4.924333 5.954583 2.918370 13 6 0 4.394761 7.545824 4.820637 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178972 17 6 0 0.432386 8.130326 2.249846 18 6 0 0.407823 9.530776 2.237804 19 6 0 1.238031 10.189705 3.119849 20 6 0 2.024329 9.510124 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077534 6.425053 12.172552 27 6 0 0.734494 6.900027 13.431545 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762357 9.173462 12.570025 30 6 0 1.104917 8.688514 11.315145 31 6 0 0.219766 8.774275 14.936544 32 1 0 5.470906 7.871239 0.493520 33 1 0 4.804874 5.041994 3.483007 34 1 0 1.166307 6.335707 3.134650 35 1 0 -0.299569 10.040767 1.586732 36 1 0 2.528198 8.913195 6.597673 37 1 0 1.592161 4.604221 9.982737 38 1 0 1.201797 5.356300 12.037494 39 1 0 0.591677 6.210777 14.256180 40 1 0 0.638897 10.238807 12.729923 41 1 0 1.251250 9.371929 10.487423 42 1 0 4.648193 8.594794 4.955047 43 1 0 4.966111 6.936354 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857421 5.754255 5.697453 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042806 4.722347 8 N 5.319720 5.520247 3.771518 2.878518 3.681245 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616468 11.772659 11.665333 11 C 7.298892 5.590442 4.943437 4.638234 5.260905 12 C 5.576998 5.684851 5.049764 3.067694 3.808563 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485613 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107445 6.396317 6.323454 26 C 4.706612 10.928548 8.468974 7.352169 7.245707 27 C 6.088152 12.107263 9.480626 8.693845 8.580130 28 C 6.798244 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372956 8.116899 8.445528 8.379002 30 C 5.031726 10.113135 6.916577 7.058697 7.007977 31 C 8.225624 13.629194 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523276 5.657132 6.222070 33 H 5.002721 6.055427 5.636491 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453579 2.029871 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964405 8.859380 7.198943 7.078547 39 H 6.773701 12.964047 10.508470 9.478857 9.348943 40 H 7.177346 11.726761 8.241364 9.072966 9.020303 41 H 4.984250 9.441397 5.972333 6.624800 6.607615 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615691 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544873 3.908194 3.598612 5.629369 12.991934 17 C 5.266907 4.541336 4.596011 6.678351 13.789564 18 C 5.977005 4.774631 5.097619 6.925938 13.765795 19 C 5.936589 4.298353 4.645999 6.192455 12.976788 20 C 5.276626 3.572545 3.634057 5.083585 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505348 8.025896 6.844116 2.312913 7.792435 24 C 8.911351 8.073191 7.028856 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332022 10.549313 9.482370 3.731145 4.842262 27 C 12.651909 11.771656 10.750409 4.874951 3.516312 28 C 13.065181 11.958828 11.054003 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345248 4.249980 3.708039 5.831786 13.223413 35 H 6.819036 5.675830 6.109613 7.846291 14.431934 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221612 8.922148 7.689552 3.348689 7.728852 38 H 11.177183 10.608860 9.457311 4.089598 5.640516 39 H 13.447103 12.675274 11.606790 5.838269 3.496379 40 H 12.713976 11.289622 10.589185 4.865103 3.502314 41 H 10.255452 8.880303 8.148337 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932898 5.035710 4.759309 3.858676 2.409051 18 C 5.341167 5.800965 5.148469 4.392152 2.816230 19 C 5.156359 5.618334 4.455079 3.860368 2.410280 20 C 4.620653 4.715801 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545881 3.576967 2.583063 3.655375 23 C 8.876999 7.209602 5.656115 4.771184 5.907397 24 C 9.076757 7.634826 5.698007 4.821300 5.816436 25 C 10.440077 9.061155 7.016736 6.190188 7.090644 26 C 11.550539 10.032901 8.143143 7.334171 8.308102 27 C 12.817066 11.356737 9.378824 8.593873 9.504046 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122819 10.992619 8.711864 7.961546 8.634237 30 C 10.779092 9.621235 7.369359 6.586028 7.302409 31 C 14.461245 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406358 4.211946 34 H 4.544330 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764564 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701004 7.926673 6.569237 5.719339 6.871108 38 H 11.522341 9.867809 8.189754 7.385172 8.449939 39 H 13.682597 12.140161 10.260374 9.483565 10.437553 40 H 12.512352 11.531961 9.160539 8.449953 8.999855 41 H 10.077620 9.080769 6.732666 5.969643 6.562230 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321196 23 C 6.512954 7.711418 8.311475 7.842805 6.713990 24 C 6.612308 7.705744 8.076697 7.444526 6.350603 25 C 7.919042 8.924039 9.173559 8.481148 7.461416 26 C 9.048745 10.088819 10.430400 9.805600 8.779357 27 C 10.275360 11.253234 11.503364 10.835433 9.863218 28 C 10.512874 11.390699 11.470435 10.711318 9.816813 29 C 9.563075 10.378010 10.344475 9.516556 8.661262 30 C 8.235257 9.107333 9.142946 8.332717 7.410636 31 C 11.874681 12.704809 12.722643 11.944647 11.101133 32 H 5.080573 5.342144 5.606371 5.494554 5.187973 33 H 4.342706 5.493372 6.405759 6.273211 5.288765 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889673 4.887315 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855636 7.743025 38 H 9.095119 10.202219 10.681319 10.143348 9.077812 39 H 11.158340 12.159856 12.469867 11.843459 10.861275 40 H 9.973818 10.692070 10.518521 9.628858 8.861472 41 H 7.565656 8.370770 8.294143 7.412832 6.527032 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650927 7.248801 8.696739 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765434 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811927 14.033680 13.027209 11.697750 33 H 9.555841 10.908422 11.468521 10.769627 9.398360 34 H 9.038780 10.321384 10.698952 9.861153 8.512342 35 H 11.270732 12.297688 12.211102 11.068543 9.921854 36 H 6.274915 7.346565 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339650 9.488956 9.597129 8.568691 7.281101 43 H 7.718105 8.967579 9.323445 8.503242 7.176477 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088311 5.278542 3.877398 0.000000 35 H 13.419806 6.261019 7.391815 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263585 7.076419 10.179764 38 H 4.588183 12.562386 9.287637 8.956625 11.550618 39 H 2.678195 14.696082 11.626622 11.137067 13.265673 40 H 2.681361 13.367245 11.395950 10.372156 11.184394 41 H 4.606064 10.951514 8.968747 7.955447 9.059508 42 H 10.921239 4.594084 3.848875 4.532202 6.157657 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516252 10.423528 8.900895 43 H 3.316839 6.057361 7.686093 9.792414 9.029859 41 42 43 41 H 0.000000 42 H 6.538375 0.000000 43 H 6.659987 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698362772 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000024 -0.000014 0.000008 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2469 2246. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000156 -0.000000057 -0.000000134 2 9 -0.000000548 0.000000232 0.000000238 3 9 -0.000000299 0.000000121 0.000000067 4 8 -0.000000188 0.000000093 -0.000000156 5 1 -0.000000078 0.000000109 -0.000000058 6 7 -0.000000494 0.000000376 -0.000000346 7 7 -0.000000438 0.000000360 -0.000000269 8 7 -0.000000347 0.000000254 -0.000000277 9 7 0.000000182 -0.000000136 0.000000046 10 7 0.000000859 -0.000000574 0.000000329 11 6 -0.000000546 0.000000425 -0.000000323 12 6 -0.000000325 0.000000272 -0.000000399 13 6 -0.000000210 0.000000190 -0.000000223 14 6 -0.000000158 0.000000111 -0.000000068 15 6 -0.000000289 0.000000232 0.000000058 16 6 -0.000000376 0.000000171 0.000000085 17 6 -0.000000516 0.000000132 0.000000173 18 6 -0.000000536 0.000000235 0.000000266 19 6 -0.000000389 0.000000199 0.000000317 20 6 -0.000000367 0.000000160 0.000000102 21 6 -0.000000062 0.000000028 -0.000000007 22 6 0.000000085 -0.000000011 -0.000000043 23 6 0.000000307 -0.000000136 -0.000000054 24 6 0.000000305 -0.000000174 -0.000000008 25 6 0.000000428 -0.000000271 0.000000082 26 6 0.000000568 -0.000000334 0.000000022 27 6 0.000000680 -0.000000427 0.000000114 28 6 0.000000655 -0.000000418 0.000000199 29 6 0.000000514 -0.000000353 0.000000210 30 6 0.000000405 -0.000000287 0.000000171 31 6 0.000000761 -0.000000521 0.000000251 32 1 -0.000000652 0.000000467 -0.000000311 33 1 -0.000000263 0.000000293 -0.000000410 34 1 -0.000000339 0.000000184 0.000000037 35 1 -0.000000626 0.000000229 0.000000372 36 1 -0.000000068 0.000000029 0.000000027 37 1 0.000000402 -0.000000180 -0.000000119 38 1 0.000000587 -0.000000307 -0.000000025 39 1 0.000000782 -0.000000459 0.000000079 40 1 0.000000497 -0.000000383 0.000000301 41 1 0.000000297 -0.000000235 0.000000195 42 1 -0.000000224 0.000000187 -0.000000196 43 1 -0.000000130 0.000000174 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000014 Search for a local minimum. Step number 208 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 208 DE= -1.96D-11 DEPred=-1.50D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.17831278D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001953 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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0.00000 0.00000 0.00003 0.00003 0.06746 D82 -3.07438 0.00000 0.00000 0.00003 0.00003 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.893324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324020 7.730575 2 9 0 -0.344253 7.440158 1.384534 3 9 0 2.915353 10.184018 4.809390 4 8 0 2.686183 5.923225 5.016099 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236107 6.059180 1.637513 7 7 0 4.965884 8.136660 2.516512 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410730 1.445527 12 6 0 4.924331 5.954573 2.918373 13 6 0 4.394759 7.545818 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417225 3.178971 17 6 0 0.432388 8.130339 2.249845 18 6 0 0.407832 9.530789 2.237803 19 6 0 1.238043 10.189714 3.119849 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745902 5.482403 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077569 6.425055 12.172559 27 6 0 0.734529 6.900028 13.431552 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762323 9.173458 12.570018 30 6 0 1.104884 8.688511 11.315137 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470911 7.871225 0.493522 33 1 0 4.804868 5.041986 3.483012 34 1 0 1.166300 6.335716 3.134648 35 1 0 -0.299558 10.040784 1.586731 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592152 4.604222 9.982735 38 1 0 1.201861 5.356305 12.037507 39 1 0 0.591739 6.210780 14.256194 40 1 0 0.638837 10.238801 12.729911 41 1 0 1.251190 9.371925 10.487410 42 1 0 4.648195 8.594788 4.955047 43 1 0 4.966107 6.936347 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754261 5.697455 4.235025 4.857267 7 N 6.547933 5.473942 3.695084 4.042804 4.722346 8 N 5.319717 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298889 5.590444 4.943440 4.638232 5.260904 12 C 5.576994 5.684857 5.049766 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928563 8.468973 7.352169 7.245711 27 C 6.088151 12.107277 9.480626 8.693845 8.580134 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372945 8.116903 8.445528 8.378997 30 C 5.031726 10.113123 6.916581 7.058696 7.007971 31 C 8.225624 13.629195 10.574158 10.612583 10.509747 32 H 8.349444 5.898801 5.523279 5.657129 6.222069 33 H 5.002716 6.055435 5.636492 2.759667 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964431 8.859377 7.198943 7.078557 39 H 6.773700 12.964069 10.508469 9.478857 9.348950 40 H 7.177346 11.726740 8.241370 9.072966 9.020294 41 H 4.984250 9.441372 5.972339 6.624800 6.607605 42 H 4.950598 6.245500 2.355761 3.315187 4.079386 43 H 3.904144 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124310 16 C 4.544878 3.908194 3.598614 5.629370 12.991935 17 C 5.266913 4.541336 4.596014 6.678352 13.789565 18 C 5.977011 4.774632 5.097621 6.925939 13.765797 19 C 5.936594 4.298354 4.646001 6.192457 12.976791 20 C 5.276630 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380525 8.392555 2.446184 5.404389 26 C 11.332012 10.549305 9.482360 3.731145 4.842262 27 C 12.651901 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946135 10.139626 4.228818 3.520029 30 C 10.846050 9.624328 8.787645 2.840786 4.844834 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345252 4.249980 3.708041 5.831785 13.223413 35 H 6.819042 5.675831 6.109616 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221607 8.922145 7.689549 3.348689 7.728850 38 H 11.177167 10.608846 9.457294 4.089596 5.640516 39 H 13.447091 12.675264 11.606778 5.838269 3.496379 40 H 12.713985 11.289635 10.589197 4.865104 3.502314 41 H 10.255462 8.880318 8.148351 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618338 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907399 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440075 9.061152 7.016734 6.190188 7.090645 26 C 11.550531 10.032890 8.143133 7.334170 8.308106 27 C 12.817059 11.356727 9.378816 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122825 10.992623 8.711871 7.961547 8.634234 30 C 10.779098 9.621239 7.369366 6.586030 7.302406 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837950 2.805651 2.179403 35 H 6.139047 6.764569 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522326 9.867792 8.189737 7.385169 8.449947 39 H 13.682587 12.140147 10.260362 9.483563 10.437560 40 H 12.512363 11.531970 9.160552 8.449956 8.999850 41 H 10.077632 9.080780 6.732681 5.969646 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711421 8.311478 7.842807 6.713992 24 C 6.612310 7.705746 8.076699 7.444528 6.350605 25 C 7.919044 8.924041 9.173562 8.481151 7.461418 26 C 9.048754 10.088831 10.430413 9.805609 8.779362 27 C 10.275368 11.253246 11.503376 10.835441 9.863223 28 C 10.512874 11.390701 11.470438 10.711320 9.816815 29 C 9.563068 10.378002 10.344468 9.516553 8.661261 30 C 8.235249 9.107323 9.142938 8.332712 7.410634 31 C 11.874682 12.704810 12.722646 11.944650 11.101136 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342712 5.493378 6.405765 6.273216 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095134 10.202240 10.681339 10.143362 9.077818 39 H 11.158353 12.159874 12.469884 11.843471 10.861282 40 H 9.973806 10.692054 10.518506 9.628850 8.861469 41 H 7.565640 8.370750 8.294124 7.412820 6.527027 42 H 4.068832 5.030593 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248797 8.696735 34 H 3.901321 4.644149 6.322355 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982448 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936093 7.128258 43 H 2.765433 3.474371 5.223347 5.385118 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811921 14.033680 13.027216 11.697757 33 H 9.555829 10.908411 11.468517 10.769629 9.398363 34 H 9.038788 10.321391 10.698952 9.861145 8.512334 35 H 11.270747 12.297702 12.211105 11.068534 9.921844 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339640 9.488948 9.597130 8.568702 7.281112 43 H 7.718089 8.967565 9.323442 8.503249 7.176486 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088310 5.278542 3.877405 0.000000 35 H 13.419809 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759333 7.263579 7.076420 10.179767 38 H 4.588183 12.562373 9.287618 8.956641 11.550642 39 H 2.678195 14.696072 11.626607 11.137079 13.265694 40 H 2.681361 13.367257 11.395957 10.372143 11.184375 41 H 4.606064 10.951526 8.968756 7.955431 9.059485 42 H 10.921241 4.594084 3.848874 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516234 10.423516 8.900912 43 H 3.316838 6.057357 7.686066 9.792394 9.029875 41 42 43 41 H 0.000000 42 H 6.538396 0.000000 43 H 6.660007 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697403102 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000027 0.000016 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3428 2720. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2873 1230. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000148 -0.000000038 -0.000000121 2 9 -0.000000550 0.000000234 0.000000246 3 9 -0.000000273 0.000000173 0.000000085 4 8 -0.000000080 0.000000157 -0.000000137 5 1 -0.000000200 0.000000078 -0.000000065 6 7 -0.000000461 0.000000415 -0.000000456 7 7 -0.000000477 0.000000299 -0.000000227 8 7 -0.000000316 0.000000307 -0.000000283 9 7 0.000000180 -0.000000092 0.000000025 10 7 0.000000862 -0.000000590 0.000000289 11 6 -0.000000536 0.000000377 -0.000000312 12 6 -0.000000374 0.000000359 -0.000000335 13 6 -0.000000205 0.000000184 -0.000000234 14 6 -0.000000186 0.000000145 -0.000000110 15 6 -0.000000311 0.000000053 0.000000031 16 6 -0.000000352 0.000000191 0.000000101 17 6 -0.000000446 0.000000305 0.000000240 18 6 -0.000000520 0.000000178 0.000000308 19 6 -0.000000552 0.000000173 0.000000139 20 6 -0.000000334 0.000000146 0.000000145 21 6 -0.000000040 0.000000039 -0.000000043 22 6 0.000000081 -0.000000061 -0.000000006 23 6 0.000000317 -0.000000171 -0.000000100 24 6 0.000000315 -0.000000178 0.000000028 25 6 0.000000425 -0.000000256 0.000000066 26 6 0.000000557 -0.000000327 0.000000061 27 6 0.000000667 -0.000000405 0.000000090 28 6 0.000000650 -0.000000443 0.000000191 29 6 0.000000524 -0.000000367 0.000000242 30 6 0.000000411 -0.000000279 0.000000159 31 6 0.000000766 -0.000000495 0.000000296 32 1 -0.000000650 0.000000459 -0.000000316 33 1 -0.000000265 0.000000251 -0.000000403 34 1 -0.000000338 0.000000180 0.000000021 35 1 -0.000000585 0.000000215 0.000000401 36 1 -0.000000078 0.000000031 0.000000051 37 1 0.000000399 -0.000000200 -0.000000105 38 1 0.000000575 -0.000000331 -0.000000034 39 1 0.000000772 -0.000000468 0.000000083 40 1 0.000000504 -0.000000362 0.000000305 41 1 0.000000310 -0.000000224 0.000000189 42 1 -0.000000231 0.000000187 -0.000000186 43 1 -0.000000104 0.000000154 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000018 Search for a local minimum. Step number 209 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 209 DE= 6.82D-12 DEPred=-1.89D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.86551726D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002731 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00004 -0.00004 -3.08458 D80 0.05684 -0.00000 0.00000 -0.00004 -0.00004 0.05680 D81 0.06746 -0.00000 0.00000 -0.00004 -0.00004 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00004 -0.00004 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.672711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344253 7.440134 1.384538 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738931 4.989469 6 7 0 5.236109 6.059197 1.637508 7 7 0 4.965880 8.136674 2.516511 8 7 0 4.761267 7.181207 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410748 1.445525 12 6 0 4.924335 5.954587 2.918368 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417213 3.178973 17 6 0 0.432384 8.130321 2.249847 18 6 0 0.407819 9.530771 2.237804 19 6 0 1.238026 10.189702 3.119849 20 6 0 2.024326 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077521 6.425053 12.172549 27 6 0 0.734481 6.900027 13.431541 28 6 0 0.573809 8.280423 13.638678 29 6 0 0.762370 9.173463 12.570028 30 6 0 1.104931 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871244 0.493520 33 1 0 4.804876 5.041998 3.483005 34 1 0 1.166309 6.335703 3.134651 35 1 0 -0.299574 10.040761 1.586732 36 1 0 2.528197 8.913195 6.597673 37 1 0 1.592165 4.604220 9.982738 38 1 0 1.201771 5.356298 12.037489 39 1 0 0.591652 6.210776 14.256175 40 1 0 0.638921 10.238809 12.729929 41 1 0 1.251273 9.371930 10.487428 42 1 0 4.648192 8.594797 4.955047 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754253 5.697452 4.235027 4.857267 7 N 6.547937 5.473942 3.695081 4.042807 4.722348 8 N 5.319722 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943436 4.638235 5.260906 12 C 5.577000 5.684849 5.049764 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928542 8.468975 7.352169 7.245705 27 C 6.088152 12.107257 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372961 8.116897 8.445528 8.379004 30 C 5.031726 10.113140 6.916575 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002723 6.055424 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964394 8.859381 7.198943 7.078543 39 H 6.773701 12.964038 10.508470 9.478857 9.348940 40 H 7.177346 11.726769 8.241361 9.072966 9.020306 41 H 4.984250 9.441406 5.972331 6.624800 6.607619 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544872 3.908194 3.598612 5.629369 12.991934 17 C 5.266905 4.541336 4.596011 6.678350 13.789563 18 C 5.977003 4.774631 5.097618 6.925937 13.765794 19 C 5.936588 4.298352 4.645998 6.192455 12.976787 20 C 5.276625 3.572544 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025897 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332025 10.549316 9.482373 3.731146 4.842262 27 C 12.651912 11.771658 10.750412 4.874951 3.516312 28 C 13.065181 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946124 10.139618 4.228816 3.520029 30 C 10.846044 9.624317 8.787635 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044962 34 H 4.345247 4.249981 3.708039 5.831786 13.223413 35 H 6.819034 5.675830 6.109613 7.846290 14.431932 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221613 8.922149 7.689553 3.348689 7.728853 38 H 11.177189 10.608866 9.457317 4.089599 5.640515 39 H 13.447108 12.675278 11.606795 5.838270 3.496379 40 H 12.713972 11.289617 10.589181 4.865102 3.502314 41 H 10.255448 8.880298 8.148332 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618333 4.455079 3.860368 2.410280 20 C 4.620652 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550542 10.032905 8.143147 7.334172 8.308100 27 C 12.817068 11.356740 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122817 10.992618 8.711862 7.961545 8.634237 30 C 10.779089 9.621233 7.369355 6.586028 7.302410 31 C 14.461245 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569238 5.719339 6.871107 38 H 11.522346 9.867816 8.189761 7.385173 8.449936 39 H 13.682601 12.140166 10.260379 9.483566 10.437551 40 H 12.512347 11.531957 9.160534 8.449952 8.999857 41 H 10.077615 9.080765 6.732659 5.969641 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711416 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088813 10.430395 9.805597 8.779355 27 C 10.275356 11.253230 11.503359 10.835429 9.863216 28 C 10.512873 11.390698 11.470434 10.711316 9.816812 29 C 9.563077 10.378014 10.344478 9.516558 8.661262 30 C 8.235259 9.107336 9.142950 8.332719 7.410636 31 C 11.874681 12.704808 12.722642 11.944645 11.101133 32 H 5.080573 5.342143 5.606370 5.494552 5.187972 33 H 4.342704 5.493369 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577650 9.255138 8.855635 7.743024 38 H 9.095112 10.202210 10.681311 10.143343 9.077809 39 H 11.158335 12.159849 12.469859 11.843454 10.861273 40 H 9.973822 10.692076 10.518527 9.628861 8.861473 41 H 7.565662 8.370777 8.294151 7.412837 6.527034 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300455 6.650929 7.248803 8.696741 34 H 3.901322 4.644149 6.322352 6.649230 8.022105 35 H 6.056276 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027207 11.697747 33 H 9.555846 10.908426 11.468523 10.769626 9.398359 34 H 9.038776 10.321381 10.698952 9.861156 8.512345 35 H 11.270726 12.297682 12.211101 11.068546 9.921858 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488959 9.597129 8.568687 7.281097 43 H 7.718111 8.967584 9.323446 8.503239 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088311 5.278542 3.877396 0.000000 35 H 13.419805 6.261017 7.391813 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263587 7.076418 10.179763 38 H 4.588183 12.562391 9.287645 8.956619 11.550608 39 H 2.678195 14.696086 11.626628 11.137062 13.265664 40 H 2.681361 13.367241 11.395948 10.372161 11.184401 41 H 4.606064 10.951509 8.968743 7.955453 9.059517 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516260 10.423534 8.900888 43 H 3.316839 6.057362 7.686103 9.792421 9.029853 41 42 43 41 H 0.000000 42 H 6.538366 0.000000 43 H 6.659979 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698677860 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000038 -0.000022 0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1992 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2167 431. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 0.000000157 -0.000000060 -0.000000133 2 9 -0.000000544 0.000000234 0.000000241 3 9 -0.000000309 0.000000106 0.000000059 4 8 -0.000000215 0.000000076 -0.000000159 5 1 -0.000000047 0.000000117 -0.000000056 6 7 -0.000000506 0.000000361 -0.000000306 7 7 -0.000000428 0.000000382 -0.000000280 8 7 -0.000000355 0.000000231 -0.000000280 9 7 0.000000181 -0.000000149 0.000000059 10 7 0.000000857 -0.000000570 0.000000339 11 6 -0.000000548 0.000000441 -0.000000328 12 6 -0.000000311 0.000000245 -0.000000415 13 6 -0.000000211 0.000000191 -0.000000217 14 6 -0.000000146 0.000000095 -0.000000052 15 6 -0.000000280 0.000000284 0.000000073 16 6 -0.000000394 0.000000164 0.000000067 17 6 -0.000000533 0.000000080 0.000000151 18 6 -0.000000542 0.000000241 0.000000254 19 6 -0.000000340 0.000000216 0.000000370 20 6 -0.000000374 0.000000170 0.000000087 21 6 -0.000000067 0.000000028 0.000000003 22 6 0.000000086 -0.000000005 -0.000000055 23 6 0.000000306 -0.000000122 -0.000000048 24 6 0.000000298 -0.000000172 -0.000000019 25 6 0.000000431 -0.000000277 0.000000087 26 6 0.000000571 -0.000000333 0.000000010 27 6 0.000000686 -0.000000439 0.000000120 28 6 0.000000657 -0.000000413 0.000000199 29 6 0.000000510 -0.000000344 0.000000198 30 6 0.000000404 -0.000000291 0.000000175 31 6 0.000000758 -0.000000526 0.000000244 32 1 -0.000000652 0.000000472 -0.000000315 33 1 -0.000000262 0.000000309 -0.000000413 34 1 -0.000000339 0.000000185 0.000000040 35 1 -0.000000640 0.000000235 0.000000363 36 1 -0.000000065 0.000000027 0.000000020 37 1 0.000000403 -0.000000175 -0.000000122 38 1 0.000000591 -0.000000300 -0.000000022 39 1 0.000000784 -0.000000455 0.000000079 40 1 0.000000494 -0.000000390 0.000000301 41 1 0.000000292 -0.000000238 0.000000197 42 1 -0.000000221 0.000000188 -0.000000200 43 1 -0.000000138 0.000000180 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000024 Search for a local minimum. Step number 210 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 210 DE= -7.73D-12 DEPred=-3.67D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.51096492D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003464 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.938034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176970 5.324020 7.730574 2 9 0 -0.344253 7.440165 1.384533 3 9 0 2.915357 10.184019 4.809391 4 8 0 2.686181 5.923226 5.016098 5 1 0 1.735405 5.738940 4.989465 6 7 0 5.236107 6.059175 1.637515 7 7 0 4.965885 8.136656 2.516511 8 7 0 4.761266 7.181192 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174040 15.990753 11 6 0 5.245782 7.410725 1.445528 12 6 0 4.924330 5.954570 2.918375 13 6 0 4.394759 7.545816 4.820638 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417229 3.178970 17 6 0 0.432389 8.130344 2.249844 18 6 0 0.407835 9.530794 2.237803 19 6 0 1.238047 10.189718 3.119849 20 6 0 2.024340 9.510131 4.007809 21 6 0 2.527476 7.837072 6.468329 22 6 0 2.183978 7.111990 7.598933 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077582 6.425056 12.172562 27 6 0 0.734542 6.900028 13.431555 28 6 0 0.573809 8.280419 13.638679 29 6 0 0.762310 9.173456 12.570015 30 6 0 1.104871 8.688510 11.315134 31 6 0 0.219765 8.774270 14.936544 32 1 0 5.470912 7.871219 0.493522 33 1 0 4.804866 5.041983 3.483014 34 1 0 1.166298 6.335719 3.134647 35 1 0 -0.299554 10.040791 1.586731 36 1 0 2.528200 8.913196 6.597672 37 1 0 1.592149 4.604222 9.982734 38 1 0 1.201885 5.356307 12.037512 39 1 0 0.591762 6.210781 14.256199 40 1 0 0.638814 10.238798 12.729906 41 1 0 1.251168 9.371923 10.487405 42 1 0 4.648196 8.594786 4.955047 43 1 0 4.966105 6.936345 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496074 4.602547 0.968837 0.000000 6 N 6.857415 5.754264 5.697457 4.235024 4.857267 7 N 6.547932 5.473942 3.695085 4.042803 4.722345 8 N 5.319716 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616472 11.772659 11.665332 11 C 7.298887 5.590445 4.943441 4.638231 5.260904 12 C 5.576992 5.684859 5.049767 3.067693 3.808563 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399799 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012791 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928569 8.468973 7.352169 7.245713 27 C 6.088151 12.107282 9.480626 8.693845 8.580136 28 C 6.798244 12.317181 9.330748 9.185171 9.089406 29 C 6.343470 11.372941 8.116904 8.445527 8.378995 30 C 5.031726 10.113118 6.916582 7.058696 7.007969 31 C 8.225624 13.629195 10.574159 10.612583 10.509747 32 H 8.349443 5.898801 5.523280 5.657128 6.222068 33 H 5.002714 6.055438 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723243 5.253965 5.122581 38 H 4.416056 10.964441 8.859375 7.198943 7.078560 39 H 6.773700 12.964077 10.508468 9.478858 9.348952 40 H 7.177345 11.726732 8.241372 9.072965 9.020291 41 H 4.984249 9.441362 5.972342 6.624799 6.607601 42 H 4.950598 6.245500 2.355761 3.315187 4.079386 43 H 3.904142 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627488 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689112 12.124310 16 C 4.544879 3.908194 3.598615 5.629370 12.991935 17 C 5.266915 4.541337 4.596014 6.678352 13.789566 18 C 5.977014 4.774632 5.097622 6.925939 13.765798 19 C 5.936597 4.298355 4.646002 6.192457 12.976792 20 C 5.276632 3.572547 3.634060 5.083586 12.168860 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505341 8.025892 6.844111 2.312913 7.792434 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404389 26 C 11.332008 10.549303 9.482357 3.731144 4.842262 27 C 12.651897 11.771648 10.750398 4.874951 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216103 10.946138 10.139629 4.228818 3.520029 30 C 10.846052 9.624331 8.787647 2.840786 4.844834 31 C 14.470647 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508766 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345253 4.249980 3.708042 5.831785 13.223412 35 H 6.819045 5.675832 6.109617 7.846292 14.431937 36 H 6.330983 4.816762 4.216972 2.561370 9.748716 37 H 9.221605 8.922144 7.689548 3.348689 7.728850 38 H 11.177161 10.608840 9.457288 4.089596 5.640516 39 H 13.447086 12.675260 11.606773 5.838268 3.496379 40 H 12.713988 11.289640 10.589201 4.865105 3.502314 41 H 10.255466 8.880324 8.148356 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610157 2.582516 1.401459 17 C 4.932902 5.035718 4.759310 3.858676 2.409051 18 C 5.341172 5.800972 5.148469 4.392152 2.816230 19 C 5.156364 5.618340 4.455079 3.860368 2.410280 20 C 4.620658 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876994 7.209596 5.656111 4.771183 5.907399 24 C 9.076755 7.634821 5.698004 4.821300 5.816438 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550528 10.032886 8.143130 7.334169 8.308108 27 C 12.817057 11.356724 9.378813 8.593871 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122828 10.992625 8.711874 7.961548 8.634233 30 C 10.779101 9.621241 7.369369 6.586031 7.302405 31 C 14.461246 13.210603 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544332 3.783497 3.837950 2.805651 2.179403 35 H 6.139049 6.764572 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926666 6.569234 5.719339 6.871109 38 H 11.522321 9.867785 8.189730 7.385168 8.449949 39 H 13.682583 12.140142 10.260357 9.483563 10.437562 40 H 12.512367 11.531973 9.160557 8.449957 8.999848 41 H 10.077637 9.080784 6.732687 5.969647 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311479 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048757 10.088836 10.430417 9.805612 8.779364 27 C 10.275371 11.253250 11.503380 10.835444 9.863225 28 C 10.512875 11.390701 11.470438 10.711321 9.816816 29 C 9.563066 10.377999 10.344465 9.516551 8.661261 30 C 8.235246 9.107320 9.142934 8.332710 7.410633 31 C 11.874682 12.704811 12.722647 11.944650 11.101137 32 H 5.080575 5.342146 5.606376 5.494559 5.187977 33 H 4.342715 5.493382 6.405768 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095140 10.202248 10.681347 10.143367 9.077820 39 H 11.158357 12.159880 12.469890 11.843476 10.861284 40 H 9.973801 10.692048 10.518500 9.628846 8.861468 41 H 7.565634 8.370742 8.294117 7.412815 6.527025 42 H 4.068832 5.030592 5.122517 4.188183 2.935939 43 H 4.478336 5.719133 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300450 6.650919 7.248795 8.696733 34 H 3.901320 4.644149 6.322355 6.649232 8.022105 35 H 6.056276 7.133890 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076349 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474370 5.223345 5.385117 6.698586 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033681 13.027219 11.697759 33 H 9.555825 10.908407 11.468515 10.769630 9.398364 34 H 9.038791 10.321394 10.698952 9.861142 8.512330 35 H 11.270752 12.297707 12.211106 11.068530 9.921840 36 H 6.274913 7.346565 7.334564 6.233377 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339637 9.488946 9.597131 8.568706 7.281116 43 H 7.718083 8.967560 9.323441 8.503252 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088310 5.278542 3.877408 0.000000 35 H 13.419810 6.261024 7.391825 4.274613 0.000000 36 H 8.653610 6.856086 5.465399 4.526666 5.863207 37 H 6.619137 10.759331 7.263577 7.076420 10.179768 38 H 4.588183 12.562368 9.287611 8.956647 11.550651 39 H 2.678195 14.696069 11.626601 11.137083 13.265702 40 H 2.681361 13.367262 11.395960 10.372138 11.184368 41 H 4.606064 10.951531 8.968759 7.955424 9.059476 42 H 10.921242 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516228 10.423511 8.900919 43 H 3.316838 6.057356 7.686056 9.792386 9.029880 41 42 43 41 H 0.000000 42 H 6.538404 0.000000 43 H 6.660015 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1696999102 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000048 0.000028 -0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2045 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.16D-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 0.000000146 -0.000000018 -0.000000128 2 9 -0.000000565 0.000000224 0.000000230 3 9 -0.000000351 0.000000118 0.000000015 4 8 -0.000000050 0.000000163 -0.000000132 5 1 -0.000000231 0.000000077 -0.000000067 6 7 -0.000000457 0.000000403 -0.000000451 7 7 -0.000000487 0.000000321 -0.000000241 8 7 -0.000000298 0.000000284 -0.000000294 9 7 0.000000182 -0.000000090 0.000000005 10 7 0.000000857 -0.000000588 0.000000295 11 6 -0.000000536 0.000000377 -0.000000297 12 6 -0.000000390 0.000000366 -0.000000337 13 6 -0.000000197 0.000000199 -0.000000208 14 6 -0.000000218 0.000000126 -0.000000101 15 6 -0.000000315 0.000000100 0.000000010 16 6 -0.000000331 0.000000176 0.000000125 17 6 -0.000000453 0.000000281 0.000000244 18 6 -0.000000520 0.000000189 0.000000301 19 6 -0.000000523 0.000000176 0.000000176 20 6 -0.000000249 0.000000186 0.000000214 21 6 -0.000000041 0.000000057 -0.000000026 22 6 0.000000090 -0.000000070 -0.000000019 23 6 0.000000319 -0.000000179 -0.000000117 24 6 0.000000320 -0.000000170 0.000000055 25 6 0.000000424 -0.000000242 0.000000052 26 6 0.000000553 -0.000000322 0.000000089 27 6 0.000000659 -0.000000350 0.000000092 28 6 0.000000646 -0.000000435 0.000000193 29 6 0.000000520 -0.000000408 0.000000285 30 6 0.000000402 -0.000000266 0.000000181 31 6 0.000000793 -0.000000521 0.000000223 32 1 -0.000000648 0.000000457 -0.000000320 33 1 -0.000000264 0.000000254 -0.000000410 34 1 -0.000000340 0.000000167 0.000000012 35 1 -0.000000599 0.000000228 0.000000383 36 1 -0.000000079 0.000000015 0.000000055 37 1 0.000000397 -0.000000213 -0.000000096 38 1 0.000000576 -0.000000344 -0.000000039 39 1 0.000000775 -0.000000471 0.000000076 40 1 0.000000505 -0.000000371 0.000000298 41 1 0.000000312 -0.000000224 0.000000186 42 1 -0.000000236 0.000000186 -0.000000186 43 1 -0.000000097 0.000000148 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000019 Search for a local minimum. Step number 211 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 211 DE= 9.09D-12 DEPred=-5.94D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.46597171D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002647 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00004 -0.00004 -3.08456 D80 0.05685 -0.00000 0.00000 -0.00004 -0.00004 0.05681 D81 0.06747 -0.00000 0.00000 -0.00004 -0.00004 0.06742 D82 -3.07434 -0.00000 0.00000 -0.00004 -0.00004 -3.07438 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.565234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344252 7.440141 1.384535 3 9 0 2.915342 10.184018 4.809389 4 8 0 2.686190 5.923224 5.016102 5 1 0 1.735415 5.738934 4.989468 6 7 0 5.236108 6.059192 1.637510 7 7 0 4.965882 8.136670 2.516512 8 7 0 4.761266 7.181203 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990752 11 6 0 5.245779 7.410743 1.445526 12 6 0 4.924332 5.954583 2.918370 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182033 7.417216 3.178972 17 6 0 0.432386 8.130326 2.249845 18 6 0 0.407824 9.530776 2.237802 19 6 0 1.238032 10.189705 3.119848 20 6 0 2.024329 9.510124 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077535 6.425054 12.172552 27 6 0 0.734495 6.900027 13.431545 28 6 0 0.573810 8.280422 13.638679 29 6 0 0.762356 9.173461 12.570025 30 6 0 1.104917 8.688514 11.315145 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871240 0.493521 33 1 0 4.804872 5.041994 3.483007 34 1 0 1.166307 6.335706 3.134649 35 1 0 -0.299568 10.040767 1.586730 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982738 38 1 0 1.201798 5.356300 12.037495 39 1 0 0.591679 6.210777 14.256181 40 1 0 0.638896 10.238806 12.729924 41 1 0 1.251248 9.371929 10.487423 42 1 0 4.648192 8.594794 4.955047 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857421 5.754253 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255530 10 N 9.385756 14.711370 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576998 5.684849 5.049764 3.067694 3.808563 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883936 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928550 8.468974 7.352169 7.245707 27 C 6.088152 12.107265 9.480626 8.693845 8.580131 28 C 6.798244 12.317181 9.330746 9.185171 9.089408 29 C 6.343471 11.372958 8.116899 8.445528 8.379002 30 C 5.031726 10.113137 6.916577 7.058697 7.007977 31 C 8.225624 13.629195 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002721 6.055425 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964407 8.859380 7.198943 7.078548 39 H 6.773701 12.964049 10.508470 9.478857 9.348943 40 H 7.177346 11.726762 8.241364 9.072966 9.020303 41 H 4.984250 9.441398 5.972334 6.624800 6.607615 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055156 0.000000 10 N 15.615690 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544872 3.908194 3.598612 5.629370 12.991935 17 C 5.266905 4.541336 4.596011 6.678352 13.789565 18 C 5.977003 4.774631 5.097618 6.925939 13.765796 19 C 5.936588 4.298352 4.645998 6.192456 12.976789 20 C 5.276625 3.572544 3.634057 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844116 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392556 2.446184 5.404389 26 C 11.332021 10.549312 9.482369 3.731145 4.842262 27 C 12.651909 11.771655 10.750408 4.874951 3.516312 28 C 13.065180 11.958827 11.054003 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624320 8.787638 2.840785 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345247 4.249981 3.708039 5.831786 13.223414 35 H 6.819034 5.675829 6.109612 7.846292 14.431936 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689552 3.348689 7.728852 38 H 11.177182 10.608859 9.457310 4.089598 5.640515 39 H 13.447103 12.675273 11.606789 5.838269 3.496379 40 H 12.713976 11.289622 10.589185 4.865103 3.502314 41 H 10.255452 8.880303 8.148337 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550538 10.032900 8.143142 7.334171 8.308102 27 C 12.817065 11.356736 9.378823 8.593873 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122819 10.992619 8.711864 7.961546 8.634237 30 C 10.779092 9.621234 7.369358 6.586028 7.302409 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211945 34 H 4.544330 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687515 37 H 9.701004 7.926672 6.569236 5.719339 6.871108 38 H 11.522340 9.867809 8.189753 7.385172 8.449940 39 H 13.682597 12.140160 10.260373 9.483565 10.437554 40 H 12.512351 11.531961 9.160539 8.449953 8.999856 41 H 10.077620 9.080769 6.732666 5.969643 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048746 10.088820 10.430402 9.805601 8.779358 27 C 10.275361 11.253236 11.503366 10.835434 9.863219 28 C 10.512874 11.390700 11.470437 10.711319 9.816814 29 C 9.563076 10.378012 10.344477 9.516558 8.661263 30 C 8.235257 9.107334 9.142948 8.332718 7.410636 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080573 5.342143 5.606370 5.494553 5.187972 33 H 4.342704 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095120 10.202220 10.681321 10.143350 9.077812 39 H 11.158341 12.159858 12.469868 11.843460 10.861276 40 H 9.973819 10.692071 10.518522 9.628859 8.861473 41 H 7.565656 8.370771 8.294145 7.412833 6.527033 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901322 4.644150 6.322354 6.649231 8.022106 35 H 6.056277 7.133890 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811926 14.033679 13.027209 11.697750 33 H 9.555841 10.908422 11.468521 10.769627 9.398360 34 H 9.038781 10.321385 10.698953 9.861154 8.512343 35 H 11.270734 12.297690 12.211105 11.068545 9.921856 36 H 6.274915 7.346565 7.334562 6.233372 4.932622 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568691 7.281101 43 H 7.718104 8.967578 9.323444 8.503242 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088311 5.278542 3.877396 0.000000 35 H 13.419808 6.261017 7.391813 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263584 7.076419 10.179766 38 H 4.588183 12.562386 9.287637 8.956626 11.550620 39 H 2.678195 14.696081 11.626622 11.137067 13.265675 40 H 2.681361 13.367245 11.395950 10.372157 11.184396 41 H 4.606064 10.951514 8.968747 7.955447 9.059510 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516251 10.423527 8.900895 43 H 3.316839 6.057360 7.686091 9.792412 9.029859 41 42 43 41 H 0.000000 42 H 6.538375 0.000000 43 H 6.659987 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698583984 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000037 -0.000022 0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2343. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3398 2704. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2343. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3212 1095. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000164 -0.000000066 -0.000000153 2 9 -0.000000530 0.000000248 0.000000260 3 9 -0.000000232 0.000000169 0.000000123 4 8 -0.000000214 0.000000100 -0.000000152 5 1 -0.000000055 0.000000103 -0.000000057 6 7 -0.000000495 0.000000379 -0.000000365 7 7 -0.000000436 0.000000317 -0.000000251 8 7 -0.000000359 0.000000277 -0.000000268 9 7 0.000000192 -0.000000111 0.000000024 10 7 0.000000857 -0.000000570 0.000000339 11 6 -0.000000544 0.000000439 -0.000000335 12 6 -0.000000317 0.000000289 -0.000000382 13 6 -0.000000218 0.000000173 -0.000000246 14 6 -0.000000130 0.000000150 -0.000000068 15 6 -0.000000307 0.000000175 0.000000054 16 6 -0.000000385 0.000000204 0.000000073 17 6 -0.000000488 0.000000182 0.000000184 18 6 -0.000000524 0.000000223 0.000000290 19 6 -0.000000441 0.000000157 0.000000249 20 6 -0.000000444 0.000000118 0.000000050 21 6 -0.000000059 0.000000015 -0.000000029 22 6 0.000000080 -0.000000003 -0.000000046 23 6 0.000000307 -0.000000168 -0.000000046 24 6 0.000000290 -0.000000162 -0.000000008 25 6 0.000000430 -0.000000272 0.000000096 26 6 0.000000562 -0.000000351 0.000000047 27 6 0.000000678 -0.000000398 0.000000135 28 6 0.000000648 -0.000000412 0.000000236 29 6 0.000000503 -0.000000361 0.000000238 30 6 0.000000405 -0.000000261 0.000000169 31 6 0.000000774 -0.000000544 0.000000190 32 1 -0.000000653 0.000000467 -0.000000312 33 1 -0.000000264 0.000000284 -0.000000403 34 1 -0.000000339 0.000000202 0.000000042 35 1 -0.000000605 0.000000211 0.000000397 36 1 -0.000000067 0.000000028 0.000000025 37 1 0.000000399 -0.000000197 -0.000000105 38 1 0.000000590 -0.000000312 -0.000000030 39 1 0.000000784 -0.000000456 0.000000067 40 1 0.000000499 -0.000000389 0.000000295 41 1 0.000000297 -0.000000236 0.000000187 42 1 -0.000000217 0.000000180 -0.000000196 43 1 -0.000000136 0.000000180 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000015 Search for a local minimum. Step number 212 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 212 DE= 3.18D-12 DEPred=-3.57D-12 R=-8.93D-01 Trust test=-8.93D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.97531469D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002270 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07438 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.595935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324020 7.730575 2 9 0 -0.344253 7.440161 1.384534 3 9 0 2.915355 10.184018 4.809391 4 8 0 2.686182 5.923225 5.016099 5 1 0 1.735406 5.738939 4.989466 6 7 0 5.236107 6.059178 1.637514 7 7 0 4.965884 8.136658 2.516512 8 7 0 4.761266 7.181194 3.467745 9 7 0 1.865142 7.709363 8.759097 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245781 7.410729 1.445527 12 6 0 4.924330 5.954572 2.918373 13 6 0 4.394759 7.545817 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417227 3.178970 17 6 0 0.432389 8.130341 2.249844 18 6 0 0.407834 9.530791 2.237803 19 6 0 1.238045 10.189716 3.119849 20 6 0 2.024338 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745901 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077575 6.425056 12.172561 27 6 0 0.734535 6.900029 13.431554 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762316 9.173457 12.570016 30 6 0 1.104877 8.688511 11.315136 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871223 0.493522 33 1 0 4.804867 5.041984 3.483012 34 1 0 1.166299 6.335717 3.134648 35 1 0 -0.299555 10.040787 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592150 4.604222 9.982735 38 1 0 1.201872 5.356306 12.037510 39 1 0 0.591750 6.210781 14.256197 40 1 0 0.638826 10.238800 12.729908 41 1 0 1.251179 9.371924 10.487407 42 1 0 4.648196 8.594786 4.955047 43 1 0 4.966106 6.936346 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754261 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695084 4.042804 4.722346 8 N 5.319717 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943440 4.638232 5.260904 12 C 5.576994 5.684857 5.049767 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928566 8.468973 7.352169 7.245713 27 C 6.088151 12.107280 9.480626 8.693845 8.580135 28 C 6.798244 12.317181 9.330748 9.185171 9.089407 29 C 6.343470 11.372943 8.116903 8.445528 8.378996 30 C 5.031726 10.113121 6.916581 7.058696 7.007970 31 C 8.225624 13.629195 10.574159 10.612582 10.509747 32 H 8.349444 5.898800 5.523279 5.657129 6.222069 33 H 5.002716 6.055435 5.636492 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964436 8.859376 7.198943 7.078559 39 H 6.773700 12.964073 10.508468 9.478858 9.348951 40 H 7.177345 11.726736 8.241370 9.072965 9.020293 41 H 4.984250 9.441367 5.972340 6.624799 6.607603 42 H 4.950598 6.245500 2.355761 3.315187 4.079387 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124310 16 C 4.544878 3.908194 3.598614 5.629370 12.991934 17 C 5.266913 4.541336 4.596014 6.678352 13.789565 18 C 5.977011 4.774632 5.097621 6.925939 13.765797 19 C 5.936595 4.298354 4.646001 6.192457 12.976791 20 C 5.276630 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844112 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332011 10.549304 9.482359 3.731145 4.842262 27 C 12.651899 11.771649 10.750400 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216102 10.946136 10.139628 4.228818 3.520029 30 C 10.846051 9.624329 8.787646 2.840786 4.844833 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345252 4.249979 3.708041 5.831785 13.223413 35 H 6.819043 5.675831 6.109616 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221607 8.922145 7.689549 3.348689 7.728850 38 H 11.177164 10.608843 9.457292 4.089596 5.640516 39 H 13.447089 12.675262 11.606776 5.838269 3.496379 40 H 12.713986 11.289637 10.589199 4.865104 3.502314 41 H 10.255464 8.880320 8.148353 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656112 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816437 25 C 10.440075 9.061152 7.016734 6.190188 7.090645 26 C 11.550530 10.032889 8.143132 7.334170 8.308107 27 C 12.817058 11.356726 9.378815 8.593872 9.504051 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122827 10.992624 8.711873 7.961548 8.634234 30 C 10.779099 9.621240 7.369368 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837949 2.805651 2.179403 35 H 6.139047 6.764570 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522324 9.867789 8.189734 7.385169 8.449948 39 H 13.682585 12.140145 10.260360 9.483563 10.437561 40 H 12.512365 11.531972 9.160554 8.449956 8.999849 41 H 10.077635 9.080782 6.732684 5.969646 6.562222 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048756 10.088834 10.430415 9.805611 8.779363 27 C 10.275369 11.253248 11.503378 10.835442 9.863224 28 C 10.512875 11.390701 11.470438 10.711321 9.816815 29 C 9.563067 10.378000 10.344466 9.516552 8.661261 30 C 8.235248 9.107321 9.142936 8.332711 7.410633 31 C 11.874682 12.704810 12.722646 11.944650 11.101136 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342713 5.493379 6.405766 6.273216 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255142 8.855638 7.743026 38 H 9.095137 10.202244 10.681343 10.143364 9.077819 39 H 11.158355 12.159877 12.469887 11.843473 10.861283 40 H 9.973804 10.692051 10.518503 9.628848 8.861468 41 H 7.565637 8.370746 8.294121 7.412818 6.527026 42 H 4.068832 5.030592 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248797 8.696734 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474371 5.223346 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027217 11.697758 33 H 9.555828 10.908410 11.468517 10.769630 9.398364 34 H 9.038790 10.321393 10.698952 9.861144 8.512332 35 H 11.270750 12.297705 12.211106 11.068532 9.921842 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339639 9.488947 9.597130 8.568704 7.281114 43 H 7.718087 8.967563 9.323442 8.503251 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088310 5.278541 3.877406 0.000000 35 H 13.419809 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263579 7.076420 10.179768 38 H 4.588183 12.562371 9.287616 8.956644 11.550647 39 H 2.678195 14.696071 11.626605 11.137081 13.265698 40 H 2.681361 13.367259 11.395959 10.372141 11.184372 41 H 4.606064 10.951528 8.968758 7.955428 9.059481 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516231 10.423513 8.900916 43 H 3.316838 6.057357 7.686062 9.792390 9.029878 41 42 43 41 H 0.000000 42 H 6.538400 0.000000 43 H 6.660011 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697420435 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000032 0.000019 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2813 2549. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 0.000000147 -0.000000029 -0.000000124 2 9 -0.000000560 0.000000222 0.000000231 3 9 -0.000000292 0.000000159 0.000000070 4 8 -0.000000069 0.000000151 -0.000000140 5 1 -0.000000207 0.000000082 -0.000000064 6 7 -0.000000456 0.000000419 -0.000000460 7 7 -0.000000480 0.000000311 -0.000000226 8 7 -0.000000306 0.000000308 -0.000000305 9 7 0.000000177 -0.000000094 0.000000031 10 7 0.000000862 -0.000000590 0.000000289 11 6 -0.000000538 0.000000370 -0.000000305 12 6 -0.000000384 0.000000348 -0.000000323 13 6 -0.000000202 0.000000189 -0.000000230 14 6 -0.000000203 0.000000131 -0.000000113 15 6 -0.000000297 0.000000068 0.000000033 16 6 -0.000000349 0.000000173 0.000000104 17 6 -0.000000457 0.000000293 0.000000243 18 6 -0.000000518 0.000000201 0.000000299 19 6 -0.000000532 0.000000160 0.000000168 20 6 -0.000000314 0.000000177 0.000000155 21 6 -0.000000041 0.000000045 -0.000000037 22 6 0.000000081 -0.000000072 -0.000000003 23 6 0.000000314 -0.000000158 -0.000000094 24 6 0.000000321 -0.000000191 0.000000037 25 6 0.000000423 -0.000000254 0.000000057 26 6 0.000000559 -0.000000326 0.000000054 27 6 0.000000666 -0.000000409 0.000000080 28 6 0.000000650 -0.000000441 0.000000186 29 6 0.000000530 -0.000000369 0.000000237 30 6 0.000000411 -0.000000283 0.000000158 31 6 0.000000763 -0.000000490 0.000000309 32 1 -0.000000650 0.000000458 -0.000000314 33 1 -0.000000265 0.000000252 -0.000000407 34 1 -0.000000340 0.000000173 0.000000020 35 1 -0.000000594 0.000000220 0.000000393 36 1 -0.000000078 0.000000036 0.000000055 37 1 0.000000400 -0.000000193 -0.000000110 38 1 0.000000575 -0.000000330 -0.000000035 39 1 0.000000771 -0.000000473 0.000000087 40 1 0.000000504 -0.000000359 0.000000304 41 1 0.000000311 -0.000000225 0.000000191 42 1 -0.000000233 0.000000191 -0.000000185 43 1 -0.000000102 0.000000151 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 Search for a local minimum. Step number 213 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 213 DE= 3.18D-12 DEPred=-2.60D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.61260063D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003168 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00005 -0.00005 -3.08458 D80 0.05685 -0.00000 0.00000 -0.00005 -0.00005 0.05680 D81 0.06746 -0.00000 0.00000 -0.00005 -0.00005 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00005 -0.00005 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.918086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730579 2 9 0 -0.344253 7.440134 1.384537 3 9 0 2.915338 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016103 5 1 0 1.735419 5.738931 4.989469 6 7 0 5.236109 6.059198 1.637508 7 7 0 4.965880 8.136675 2.516511 8 7 0 4.761267 7.181207 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410749 1.445525 12 6 0 4.924335 5.954587 2.918368 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417212 3.178973 17 6 0 0.432384 8.130320 2.249847 18 6 0 0.407819 9.530770 2.237804 19 6 0 1.238026 10.189701 3.119849 20 6 0 2.024326 9.510122 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077519 6.425053 12.172549 27 6 0 0.734479 6.900027 13.431541 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762372 9.173463 12.570028 30 6 0 1.104932 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871246 0.493520 33 1 0 4.804876 5.041998 3.483005 34 1 0 1.166309 6.335702 3.134651 35 1 0 -0.299574 10.040760 1.586731 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592166 4.604220 9.982739 38 1 0 1.201769 5.356298 12.037489 39 1 0 0.591650 6.210776 14.256174 40 1 0 0.638924 10.238809 12.729929 41 1 0 1.251276 9.371931 10.487429 42 1 0 4.648191 8.594797 4.955047 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754252 5.697451 4.235028 4.857267 7 N 6.547937 5.473943 3.695081 4.042807 4.722348 8 N 5.319722 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684848 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862923 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928541 8.468975 7.352169 7.245704 27 C 6.088152 12.107257 9.480626 8.693845 8.580129 28 C 6.798245 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372961 8.116897 8.445528 8.379004 30 C 5.031726 10.113141 6.916575 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002723 6.055423 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122581 38 H 4.416057 10.964393 8.859381 7.198943 7.078543 39 H 6.773701 12.964038 10.508470 9.478857 9.348940 40 H 7.177346 11.726770 8.241361 9.072966 9.020306 41 H 4.984250 9.441408 5.972331 6.624800 6.607620 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544871 3.908194 3.598611 5.629369 12.991934 17 C 5.266904 4.541336 4.596010 6.678350 13.789563 18 C 5.977002 4.774631 5.097617 6.925937 13.765794 19 C 5.936587 4.298352 4.645998 6.192455 12.976787 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332026 10.549316 9.482374 3.731146 4.842262 27 C 12.651913 11.771658 10.750412 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946124 10.139618 4.228816 3.520029 30 C 10.846043 9.624316 8.787635 2.840784 4.844834 31 C 14.470649 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602577 14.044962 34 H 4.345246 4.249981 3.708039 5.831786 13.223414 35 H 6.819033 5.675829 6.109612 7.846290 14.431933 36 H 6.330981 4.816758 4.216971 2.561369 9.748713 37 H 9.221614 8.922149 7.689553 3.348689 7.728853 38 H 11.177190 10.608866 9.457318 4.089599 5.640515 39 H 13.447109 12.675278 11.606795 5.838270 3.496379 40 H 12.713972 11.289616 10.589180 4.865102 3.502314 41 H 10.255447 8.880297 8.148331 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932897 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156356 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634828 5.698007 4.821300 5.816436 25 C 10.440077 9.061157 7.016736 6.190188 7.090644 26 C 11.550542 10.032905 8.143147 7.334172 8.308100 27 C 12.817069 11.356741 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122816 10.992618 8.711861 7.961545 8.634238 30 C 10.779089 9.621233 7.369355 6.586028 7.302410 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544330 3.783488 3.837949 2.805651 2.179403 35 H 6.139041 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926675 6.569238 5.719339 6.871108 38 H 11.522347 9.867817 8.189761 7.385173 8.449936 39 H 13.682602 12.140167 10.260380 9.483566 10.437551 40 H 12.512346 11.531957 9.160534 8.449952 8.999857 41 H 10.077614 9.080764 6.732659 5.969641 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088813 10.430395 9.805597 8.779355 27 C 10.275356 11.253229 11.503359 10.835429 9.863216 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563078 10.378014 10.344479 9.516558 8.661263 30 C 8.235260 9.107337 9.142950 8.332719 7.410636 31 C 11.874681 12.704808 12.722643 11.944646 11.101133 32 H 5.080573 5.342143 5.606370 5.494552 5.187971 33 H 4.342703 5.493368 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577650 9.255138 8.855635 7.743024 38 H 9.095112 10.202210 10.681311 10.143343 9.077809 39 H 11.158335 12.159849 12.469859 11.843454 10.861273 40 H 9.973823 10.692077 10.518528 9.628862 8.861473 41 H 7.565662 8.370779 8.294152 7.412838 6.527034 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300455 6.650929 7.248803 8.696741 34 H 3.901322 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133888 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027206 11.697747 33 H 9.555847 10.908427 11.468523 10.769626 9.398359 34 H 9.038776 10.321380 10.698953 9.861156 8.512346 35 H 11.270726 12.297682 12.211102 11.068547 9.921859 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488959 9.597128 8.568687 7.281096 43 H 7.718112 8.967584 9.323446 8.503238 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088311 5.278542 3.877395 0.000000 35 H 13.419805 6.261017 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263587 7.076418 10.179763 38 H 4.588183 12.562392 9.287646 8.956618 11.550608 39 H 2.678195 14.696086 11.626629 11.137061 13.265664 40 H 2.681361 13.367240 11.395947 10.372162 11.184402 41 H 4.606064 10.951508 8.968743 7.955454 9.059519 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516260 10.423534 8.900887 43 H 3.316839 6.057362 7.686104 9.792422 9.029852 41 42 43 41 H 0.000000 42 H 6.538365 0.000000 43 H 6.659978 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698879210 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000044 -0.000026 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 0.000000153 -0.000000072 -0.000000111 2 9 -0.000000534 0.000000241 0.000000255 3 9 -0.000000225 0.000000173 0.000000131 4 8 -0.000000218 0.000000090 -0.000000157 5 1 -0.000000049 0.000000108 -0.000000057 6 7 -0.000000502 0.000000391 -0.000000344 7 7 -0.000000428 0.000000344 -0.000000259 8 7 -0.000000369 0.000000269 -0.000000253 9 7 0.000000177 -0.000000137 0.000000075 10 7 0.000000860 -0.000000573 0.000000332 11 6 -0.000000543 0.000000414 -0.000000346 12 6 -0.000000306 0.000000263 -0.000000409 13 6 -0.000000218 0.000000176 -0.000000239 14 6 -0.000000124 0.000000122 -0.000000078 15 6 -0.000000284 0.000000187 0.000000089 16 6 -0.000000398 0.000000186 0.000000058 17 6 -0.000000506 0.000000148 0.000000163 18 6 -0.000000545 0.000000211 0.000000269 19 6 -0.000000409 0.000000229 0.000000285 20 6 -0.000000447 0.000000112 0.000000037 21 6 -0.000000060 0.000000016 -0.000000019 22 6 0.000000081 -0.000000014 -0.000000037 23 6 0.000000307 -0.000000123 -0.000000048 24 6 0.000000297 -0.000000193 -0.000000041 25 6 0.000000433 -0.000000287 0.000000095 26 6 0.000000570 -0.000000336 0.000000004 27 6 0.000000686 -0.000000455 0.000000119 28 6 0.000000656 -0.000000423 0.000000213 29 6 0.000000512 -0.000000329 0.000000192 30 6 0.000000411 -0.000000296 0.000000160 31 6 0.000000751 -0.000000517 0.000000263 32 1 -0.000000654 0.000000471 -0.000000309 33 1 -0.000000264 0.000000293 -0.000000403 34 1 -0.000000338 0.000000195 0.000000044 35 1 -0.000000616 0.000000219 0.000000386 36 1 -0.000000066 0.000000042 0.000000021 37 1 0.000000405 -0.000000161 -0.000000132 38 1 0.000000586 -0.000000291 -0.000000020 39 1 0.000000780 -0.000000452 0.000000078 40 1 0.000000497 -0.000000382 0.000000304 41 1 0.000000295 -0.000000235 0.000000197 42 1 -0.000000217 0.000000189 -0.000000198 43 1 -0.000000138 0.000000180 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000017 Search for a local minimum. Step number 214 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 214 DE= -1.41D-11 DEPred=-4.92D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.31385090D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002113 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39157 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 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-3.13492 D63 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08458 0.00000 0.00000 0.00003 0.00003 -3.08454 D80 0.05680 0.00000 0.00000 0.00003 0.00003 0.05683 D81 0.06741 0.00000 0.00000 0.00003 0.00003 0.06744 D82 -3.07440 0.00000 0.00000 0.00003 0.00003 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.317644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176976 5.324019 7.730576 2 9 0 -0.344254 7.440153 1.384536 3 9 0 2.915350 10.184019 4.809390 4 8 0 2.686187 5.923225 5.016100 5 1 0 1.735411 5.738936 4.989467 6 7 0 5.236109 6.059183 1.637512 7 7 0 4.965882 8.136663 2.516510 8 7 0 4.761267 7.181198 3.467744 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067845 9.174043 15.990752 11 6 0 5.245780 7.410734 1.445526 12 6 0 4.924333 5.954576 2.918372 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881730 7.326968 5.121204 15 6 0 1.988128 8.114302 4.089123 16 6 0 1.182031 7.417222 3.178972 17 6 0 0.432386 8.130335 2.249846 18 6 0 0.407828 9.530785 2.237805 19 6 0 1.238038 10.189711 3.119850 20 6 0 2.024334 9.510128 4.007810 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745904 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077556 6.425055 12.172556 27 6 0 0.734516 6.900028 13.431549 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762335 9.173459 12.570020 30 6 0 1.104896 8.688512 11.315140 31 6 0 0.219765 8.774273 14.936544 32 1 0 5.470908 7.871228 0.493520 33 1 0 4.804872 5.041989 3.483011 34 1 0 1.166302 6.335713 3.134649 35 1 0 -0.299563 10.040779 1.586733 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592156 4.604221 9.982736 38 1 0 1.201838 5.356303 12.037502 39 1 0 0.591716 6.210779 14.256189 40 1 0 0.638858 10.238803 12.729915 41 1 0 1.251211 9.371926 10.487414 42 1 0 4.648195 8.594790 4.955046 43 1 0 4.966109 6.936350 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754261 5.697455 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722346 8 N 5.319718 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711367 11.616470 11.772659 11.665332 11 C 7.298890 5.590444 4.943439 4.638232 5.260904 12 C 5.576995 5.684857 5.049766 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399796 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928556 8.468974 7.352169 7.245710 27 C 6.088151 12.107270 9.480626 8.693845 8.580133 28 C 6.798244 12.317178 9.330747 9.185171 9.089407 29 C 6.343470 11.372948 8.116901 8.445528 8.378998 30 C 5.031726 10.113126 6.916579 7.058697 7.007973 31 C 8.225624 13.629193 10.574157 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657129 6.222069 33 H 5.002718 6.055435 5.636492 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416056 10.964420 8.859378 7.198944 7.078553 39 H 6.773700 12.964059 10.508469 9.478858 9.348947 40 H 7.177346 11.726746 8.241367 9.072966 9.020297 41 H 4.984250 9.441379 5.972337 6.624800 6.607608 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904146 6.752722 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689111 12.124309 16 C 4.544878 3.908194 3.598614 5.629369 12.991933 17 C 5.266913 4.541336 4.596014 6.678350 13.789563 18 C 5.977011 4.774632 5.097621 6.925937 13.765794 19 C 5.936595 4.298354 4.646001 6.192455 12.976788 20 C 5.276630 3.572546 3.634059 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332016 10.549308 9.482364 3.731145 4.842262 27 C 12.651904 11.771652 10.750404 4.874951 3.516312 28 C 13.065180 11.958829 11.054003 5.079760 2.596639 29 C 12.216100 10.946133 10.139625 4.228817 3.520029 30 C 10.846048 9.624325 8.787642 2.840785 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345252 4.249980 3.708041 5.831785 13.223412 35 H 6.819043 5.675831 6.109616 7.846290 14.431933 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177172 10.608851 9.457300 4.089597 5.640516 39 H 13.447095 12.675268 11.606782 5.838269 3.496379 40 H 12.713982 11.289631 10.589193 4.865103 3.502314 41 H 10.255459 8.880313 8.148346 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015131 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576967 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550534 10.032894 8.143137 7.334171 8.308104 27 C 12.817062 11.356731 9.378819 8.593872 9.504048 28 C 13.086506 11.800914 9.638317 8.875975 9.655149 29 C 12.122824 10.992622 8.711869 7.961547 8.634234 30 C 10.779096 9.621237 7.369364 6.586029 7.302406 31 C 14.461245 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837950 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917467 2.195691 2.687513 37 H 9.701002 7.926670 6.569236 5.719339 6.871108 38 H 11.522331 9.867798 8.189743 7.385170 8.449944 39 H 13.682591 12.140152 10.260367 9.483564 10.437557 40 H 12.512359 11.531967 9.160548 8.449955 8.999851 41 H 10.077628 9.080776 6.732676 5.969644 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290674 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461417 26 C 9.048750 10.088825 10.430407 9.805605 8.779360 27 C 10.275364 11.253240 11.503370 10.835437 9.863221 28 C 10.512873 11.390699 11.470435 10.711318 9.816814 29 C 9.563070 10.378004 10.344469 9.516553 8.661261 30 C 8.235251 9.107325 9.142939 8.332713 7.410634 31 C 11.874680 12.704808 12.722643 11.944647 11.101134 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342713 5.493379 6.405765 6.273216 5.288768 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887314 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095128 10.202231 10.681331 10.143356 9.077815 39 H 11.158347 12.159866 12.469876 11.843466 10.861279 40 H 9.973809 10.692058 10.518510 9.628851 8.861469 41 H 7.565645 8.370755 8.294130 7.412823 6.527028 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420408 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250812 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936094 7.128259 43 H 2.765434 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561562 13.811923 14.033680 13.027214 11.697755 33 H 9.555833 10.908415 11.468518 10.769628 9.398362 34 H 9.038784 10.321387 10.698951 9.861147 8.512336 35 H 11.270740 12.297695 12.211102 11.068535 9.921846 36 H 6.274914 7.346565 7.334563 6.233374 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339645 9.488952 9.597131 8.568699 7.281109 43 H 7.718095 8.967570 9.323443 8.503247 7.176483 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088309 5.278542 3.877405 0.000000 35 H 13.419806 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619139 10.759334 7.263581 7.076419 10.179765 38 H 4.588183 12.562378 9.287625 8.956635 11.550632 39 H 2.678195 14.696076 11.626612 11.137073 13.265685 40 H 2.681361 13.367253 11.395955 10.372147 11.184380 41 H 4.606064 10.951522 8.968753 7.955435 9.059492 42 H 10.921241 4.594084 3.848874 4.532202 6.157656 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516242 10.423521 8.900907 43 H 3.316838 6.057359 7.686076 9.792401 9.029869 41 42 43 41 H 0.000000 42 H 6.538389 0.000000 43 H 6.660000 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697543096 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000030 0.000017 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1992 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 0.000000147 -0.000000028 -0.000000123 2 9 -0.000000559 0.000000224 0.000000230 3 9 -0.000000338 0.000000120 0.000000030 4 8 -0.000000077 0.000000143 -0.000000142 5 1 -0.000000197 0.000000089 -0.000000064 6 7 -0.000000467 0.000000399 -0.000000420 7 7 -0.000000475 0.000000343 -0.000000241 8 7 -0.000000307 0.000000277 -0.000000305 9 7 0.000000177 -0.000000108 0.000000027 10 7 0.000000861 -0.000000589 0.000000292 11 6 -0.000000539 0.000000382 -0.000000302 12 6 -0.000000377 0.000000331 -0.000000346 13 6 -0.000000197 0.000000197 -0.000000216 14 6 -0.000000204 0.000000106 -0.000000092 15 6 -0.000000295 0.000000137 0.000000034 16 6 -0.000000355 0.000000165 0.000000101 17 6 -0.000000476 0.000000236 0.000000225 18 6 -0.000000526 0.000000198 0.000000285 19 6 -0.000000480 0.000000189 0.000000227 20 6 -0.000000277 0.000000192 0.000000177 21 6 -0.000000048 0.000000051 -0.000000018 22 6 0.000000087 -0.000000059 -0.000000019 23 6 0.000000317 -0.000000151 -0.000000102 24 6 0.000000323 -0.000000180 0.000000032 25 6 0.000000424 -0.000000252 0.000000057 26 6 0.000000559 -0.000000318 0.000000054 27 6 0.000000667 -0.000000405 0.000000087 28 6 0.000000653 -0.000000439 0.000000174 29 6 0.000000527 -0.000000373 0.000000236 30 6 0.000000406 -0.000000285 0.000000171 31 6 0.000000766 -0.000000495 0.000000297 32 1 -0.000000649 0.000000462 -0.000000319 33 1 -0.000000264 0.000000266 -0.000000412 34 1 -0.000000338 0.000000167 0.000000020 35 1 -0.000000609 0.000000232 0.000000377 36 1 -0.000000077 0.000000025 0.000000049 37 1 0.000000398 -0.000000198 -0.000000107 38 1 0.000000577 -0.000000331 -0.000000032 39 1 0.000000774 -0.000000469 0.000000086 40 1 0.000000502 -0.000000367 0.000000305 41 1 0.000000308 -0.000000226 0.000000193 42 1 -0.000000236 0.000000190 -0.000000188 43 1 -0.000000105 0.000000154 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000011 Search for a local minimum. Step number 215 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 215 DE= 1.32D-11 DEPred=-2.32D-12 R=-5.69D+00 Trust test=-5.69D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.07378953D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001987 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 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0.06741 D82 -3.07436 -0.00000 0.00000 -0.00003 -0.00003 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.972444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344254 7.440135 1.384538 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738932 4.989469 6 7 0 5.236110 6.059196 1.637509 7 7 0 4.965880 8.136674 2.516511 8 7 0 4.761267 7.181206 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410747 1.445525 12 6 0 4.924335 5.954586 2.918369 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114297 4.089123 16 6 0 1.182032 7.417213 3.178973 17 6 0 0.432384 8.130321 2.249847 18 6 0 0.407819 9.530771 2.237804 19 6 0 1.238027 10.189702 3.119849 20 6 0 2.024326 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183985 7.111989 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077521 6.425053 12.172549 27 6 0 0.734481 6.900027 13.431541 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762370 9.173463 12.570028 30 6 0 1.104930 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871243 0.493520 33 1 0 4.804877 5.041997 3.483006 34 1 0 1.166308 6.335703 3.134651 35 1 0 -0.299574 10.040761 1.586732 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592165 4.604220 9.982738 38 1 0 1.201773 5.356298 12.037489 39 1 0 0.591654 6.210776 14.256175 40 1 0 0.638920 10.238809 12.729928 41 1 0 1.251272 9.371930 10.487428 42 1 0 4.648192 8.594797 4.955046 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857422 5.754254 5.697452 4.235027 4.857267 7 N 6.547937 5.473943 3.695082 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616467 11.772659 11.665333 11 C 7.298893 5.590442 4.943436 4.638235 5.260905 12 C 5.576999 5.684850 5.049764 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115093 4.195606 3.862923 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928541 8.468975 7.352169 7.245704 27 C 6.088152 12.107257 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372960 8.116898 8.445528 8.379004 30 C 5.031726 10.113140 6.916576 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002723 6.055425 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964394 8.859381 7.198943 7.078543 39 H 6.773701 12.964038 10.508470 9.478857 9.348940 40 H 7.177346 11.726768 8.241362 9.072966 9.020306 41 H 4.984250 9.441406 5.972331 6.624801 6.607619 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544873 3.908195 3.598612 5.629369 12.991933 17 C 5.266906 4.541337 4.596011 6.678350 13.789563 18 C 5.977004 4.774631 5.097618 6.925937 13.765793 19 C 5.936589 4.298353 4.645998 6.192455 12.976787 20 C 5.276625 3.572544 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025896 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332025 10.549316 9.482373 3.731146 4.842262 27 C 12.651912 11.771658 10.750412 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216095 10.946125 10.139618 4.228816 3.520029 30 C 10.846044 9.624317 8.787636 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345248 4.249981 3.708039 5.831785 13.223413 35 H 6.819035 5.675830 6.109613 7.846290 14.431932 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221613 8.922148 7.689553 3.348689 7.728853 38 H 11.177188 10.608865 9.457317 4.089599 5.640515 39 H 13.447107 12.675278 11.606794 5.838270 3.496379 40 H 12.713972 11.289617 10.589181 4.865102 3.502314 41 H 10.255448 8.880298 8.148332 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828359 2.578790 1.575948 0.000000 16 C 4.418022 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392152 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550542 10.032904 8.143146 7.334172 8.308100 27 C 12.817068 11.356740 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122817 10.992618 8.711862 7.961545 8.634237 30 C 10.779090 9.621233 7.369356 6.586028 7.302410 31 C 14.461245 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569238 5.719339 6.871107 38 H 11.522346 9.867815 8.189760 7.385173 8.449936 39 H 13.682601 12.140165 10.260379 9.483566 10.437551 40 H 12.512348 11.531958 9.160535 8.449952 8.999857 41 H 10.077616 9.080765 6.732660 5.969642 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143859 5.516282 4.321195 23 C 6.512953 7.711416 8.311473 7.842804 6.713990 24 C 6.612307 7.705742 8.076696 7.444525 6.350603 25 C 7.919041 8.924038 9.173557 8.481147 7.461415 26 C 9.048741 10.088813 10.430395 9.805597 8.779355 27 C 10.275356 11.253229 11.503359 10.835429 9.863216 28 C 10.512873 11.390698 11.470434 10.711316 9.816812 29 C 9.563077 10.378013 10.344478 9.516558 8.661262 30 C 8.235259 9.107336 9.142949 8.332719 7.410636 31 C 11.874680 12.704808 12.722642 11.944645 11.101133 32 H 5.080574 5.342144 5.606371 5.494553 5.187972 33 H 4.342705 5.493370 6.405758 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095112 10.202210 10.681311 10.143343 9.077809 39 H 11.158335 12.159849 12.469860 11.843454 10.861273 40 H 9.973822 10.692075 10.518526 9.628861 8.861473 41 H 7.565661 8.370777 8.294151 7.412837 6.527034 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248803 8.696740 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250809 8.982443 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027207 11.697748 33 H 9.555845 10.908426 11.468522 10.769626 9.398358 34 H 9.038776 10.321380 10.698952 9.861155 8.512345 35 H 11.270726 12.297682 12.211101 11.068546 9.921858 36 H 6.274915 7.346566 7.334562 6.233371 4.932620 37 H 2.894056 4.230909 5.283693 5.316071 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488959 9.597129 8.568688 7.281097 43 H 7.718111 8.967584 9.323446 8.503239 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088310 5.278542 3.877397 0.000000 35 H 13.419805 6.261018 7.391814 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263586 7.076418 10.179763 38 H 4.588183 12.562391 9.287644 8.956619 11.550608 39 H 2.678195 14.696085 11.626627 11.137061 13.265664 40 H 2.681361 13.367241 11.395947 10.372161 11.184400 41 H 4.606064 10.951510 8.968743 7.955452 9.059517 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516259 10.423534 8.900889 43 H 3.316839 6.057362 7.686102 9.792421 9.029853 41 42 43 41 H 0.000000 42 H 6.538367 0.000000 43 H 6.659979 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698642022 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000028 -0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3432. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3432. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2851 1271. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000155 -0.000000065 -0.000000124 2 9 -0.000000537 0.000000243 0.000000254 3 9 -0.000000284 0.000000132 0.000000077 4 8 -0.000000193 0.000000097 -0.000000152 5 1 -0.000000075 0.000000106 -0.000000059 6 7 -0.000000501 0.000000371 -0.000000333 7 7 -0.000000435 0.000000359 -0.000000273 8 7 -0.000000355 0.000000244 -0.000000259 9 7 0.000000180 -0.000000136 0.000000061 10 7 0.000000857 -0.000000573 0.000000332 11 6 -0.000000544 0.000000428 -0.000000332 12 6 -0.000000316 0.000000276 -0.000000416 13 6 -0.000000215 0.000000186 -0.000000221 14 6 -0.000000142 0.000000115 -0.000000071 15 6 -0.000000295 0.000000222 0.000000066 16 6 -0.000000387 0.000000183 0.000000071 17 6 -0.000000508 0.000000134 0.000000165 18 6 -0.000000538 0.000000214 0.000000272 19 6 -0.000000397 0.000000212 0.000000301 20 6 -0.000000385 0.000000146 0.000000090 21 6 -0.000000059 0.000000028 -0.000000014 22 6 0.000000084 -0.000000015 -0.000000043 23 6 0.000000308 -0.000000134 -0.000000058 24 6 0.000000296 -0.000000173 -0.000000018 25 6 0.000000433 -0.000000278 0.000000087 26 6 0.000000569 -0.000000332 0.000000019 27 6 0.000000685 -0.000000436 0.000000116 28 6 0.000000654 -0.000000420 0.000000205 29 6 0.000000509 -0.000000344 0.000000206 30 6 0.000000405 -0.000000290 0.000000168 31 6 0.000000761 -0.000000521 0.000000249 32 1 -0.000000652 0.000000469 -0.000000315 33 1 -0.000000263 0.000000297 -0.000000408 34 1 -0.000000338 0.000000188 0.000000037 35 1 -0.000000622 0.000000227 0.000000377 36 1 -0.000000067 0.000000030 0.000000024 37 1 0.000000403 -0.000000179 -0.000000120 38 1 0.000000588 -0.000000303 -0.000000023 39 1 0.000000782 -0.000000455 0.000000078 40 1 0.000000496 -0.000000384 0.000000302 41 1 0.000000295 -0.000000234 0.000000194 42 1 -0.000000220 0.000000188 -0.000000197 43 1 -0.000000131 0.000000176 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 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 216 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 216 DE= -9.55D-12 DEPred=-1.97D-12 R= 4.84D+00 Trust test= 4.84D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.48020647D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002716 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07440 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.621999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324020 7.730575 2 9 0 -0.344254 7.440159 1.384535 3 9 0 2.915353 10.184019 4.809390 4 8 0 2.686184 5.923225 5.016099 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236108 6.059179 1.637514 7 7 0 4.965884 8.136659 2.516511 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174042 15.990753 11 6 0 5.245781 7.410729 1.445527 12 6 0 4.924331 5.954573 2.918374 13 6 0 4.394760 7.545818 4.820637 14 6 0 2.881729 7.326968 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417226 3.178971 17 6 0 0.432388 8.130339 2.249845 18 6 0 0.407832 9.530790 2.237804 19 6 0 1.238043 10.189715 3.119850 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183980 7.111990 7.598934 23 6 0 1.745902 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077569 6.425055 12.172559 27 6 0 0.734529 6.900028 13.431552 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762322 9.173458 12.570018 30 6 0 1.104883 8.688511 11.315137 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470910 7.871223 0.493521 33 1 0 4.804869 5.041986 3.483013 34 1 0 1.166300 6.335716 3.134648 35 1 0 -0.299558 10.040785 1.586732 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592152 4.604222 9.982735 38 1 0 1.201862 5.356305 12.037507 39 1 0 0.591739 6.210780 14.256194 40 1 0 0.638836 10.238800 12.729910 41 1 0 1.251189 9.371925 10.487409 42 1 0 4.648195 8.594788 4.955046 43 1 0 4.966107 6.936348 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754262 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695085 4.042804 4.722345 8 N 5.319717 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616471 11.772659 11.665332 11 C 7.298888 5.590445 4.943440 4.638231 5.260904 12 C 5.576994 5.684858 5.049767 3.067693 3.808563 13 C 4.280503 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012791 9.845777 7.107445 6.396317 6.323454 26 C 4.706611 10.928563 8.468973 7.352169 7.245711 27 C 6.088151 12.107276 9.480626 8.693845 8.580134 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372944 8.116903 8.445528 8.378996 30 C 5.031726 10.113122 6.916581 7.058696 7.007971 31 C 8.225624 13.629194 10.574158 10.612583 10.509747 32 H 8.349444 5.898801 5.523280 5.657129 6.222068 33 H 5.002716 6.055436 5.636493 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964431 8.859377 7.198943 7.078557 39 H 6.773700 12.964068 10.508469 9.478857 9.348950 40 H 7.177345 11.726739 8.241370 9.072966 9.020294 41 H 4.984250 9.441371 5.972340 6.624800 6.607605 42 H 4.950599 6.245500 2.355761 3.315187 4.079386 43 H 3.904144 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124309 16 C 4.544878 3.908194 3.598614 5.629369 12.991934 17 C 5.266914 4.541336 4.596014 6.678351 13.789565 18 C 5.977012 4.774632 5.097621 6.925938 13.765796 19 C 5.936596 4.298355 4.646001 6.192456 12.976790 20 C 5.276631 3.572547 3.634059 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505343 8.025893 6.844113 2.312913 7.792434 24 C 8.911348 8.073190 7.028853 1.348192 6.880465 25 C 10.334494 9.380525 8.392555 2.446184 5.404389 26 C 11.332012 10.549305 9.482360 3.731145 4.842262 27 C 12.651900 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946135 10.139627 4.228818 3.520029 30 C 10.846050 9.624328 8.787645 2.840786 4.844834 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602573 14.044956 34 H 4.345253 4.249980 3.708041 5.831785 13.223412 35 H 6.819044 5.675832 6.109616 7.846291 14.431935 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922145 7.689549 3.348689 7.728850 38 H 11.177166 10.608846 9.457294 4.089596 5.640516 39 H 13.447090 12.675264 11.606778 5.838269 3.496379 40 H 12.713985 11.289636 10.589197 4.865104 3.502314 41 H 10.255463 8.880319 8.148351 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418024 4.026422 3.610156 2.582516 1.401459 17 C 4.932902 5.035717 4.759310 3.858676 2.409051 18 C 5.341171 5.800971 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907398 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440076 9.061152 7.016735 6.190188 7.090645 26 C 11.550531 10.032890 8.143133 7.334170 8.308106 27 C 12.817059 11.356727 9.378816 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122826 10.992623 8.711872 7.961547 8.634234 30 C 10.779099 9.621239 7.369367 6.586030 7.302406 31 C 14.461246 13.210604 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139048 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871109 38 H 11.522326 9.867791 8.189737 7.385169 8.449947 39 H 13.682587 12.140147 10.260362 9.483563 10.437560 40 H 12.512363 11.531970 9.160552 8.449956 8.999850 41 H 10.077633 9.080780 6.732682 5.969646 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612309 7.705745 8.076699 7.444528 6.350605 25 C 7.919043 8.924041 9.173561 8.481150 7.461417 26 C 9.048754 10.088831 10.430412 9.805609 8.779362 27 C 10.275367 11.253245 11.503375 10.835441 9.863223 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563068 10.378001 10.344467 9.516552 8.661261 30 C 8.235249 9.107323 9.142937 8.332712 7.410634 31 C 11.874681 12.704810 12.722645 11.944649 11.101136 32 H 5.080574 5.342146 5.606375 5.494558 5.187976 33 H 4.342714 5.493380 6.405767 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373764 8.577654 9.255141 8.855638 7.743026 38 H 9.095134 10.202240 10.681339 10.143362 9.077818 39 H 11.158353 12.159873 12.469884 11.843471 10.861281 40 H 9.973805 10.692053 10.518505 9.628849 8.861468 41 H 7.565640 8.370749 8.294124 7.412819 6.527026 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920411 10.076460 11.420407 33 H 4.680933 5.300451 6.650921 7.248796 8.696734 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487504 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936094 7.128258 43 H 2.765433 3.474371 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561559 13.811921 14.033681 13.027217 11.697757 33 H 9.555829 10.908411 11.468516 10.769629 9.398362 34 H 9.038788 10.321391 10.698952 9.861145 8.512333 35 H 11.270746 12.297701 12.211104 11.068533 9.921843 36 H 6.274913 7.346565 7.334563 6.233376 4.932625 37 H 2.894056 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339641 9.488949 9.597131 8.568702 7.281113 43 H 7.718089 8.967565 9.323442 8.503250 7.176486 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088310 5.278541 3.877407 0.000000 35 H 13.419808 6.261023 7.391823 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759332 7.263578 7.076420 10.179767 38 H 4.588183 12.562373 9.287617 8.956641 11.550642 39 H 2.678195 14.696072 11.626606 11.137078 13.265694 40 H 2.681361 13.367258 11.395957 10.372143 11.184374 41 H 4.606064 10.951527 8.968756 7.955430 9.059484 42 H 10.921241 4.594084 3.848874 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340683 4.963384 4.307750 0.000000 41 H 4.119617 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109267 8.516234 10.423516 8.900913 43 H 3.316838 6.057357 7.686066 9.792393 9.029875 41 42 43 41 H 0.000000 42 H 6.538397 0.000000 43 H 6.660007 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697257841 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000038 0.000022 -0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3212 1095. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.12D-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 0.000000151 -0.000000021 -0.000000142 2 9 -0.000000563 0.000000224 0.000000228 3 9 -0.000000355 0.000000109 0.000000014 4 8 -0.000000071 0.000000151 -0.000000137 5 1 -0.000000207 0.000000084 -0.000000065 6 7 -0.000000463 0.000000396 -0.000000429 7 7 -0.000000480 0.000000334 -0.000000246 8 7 -0.000000300 0.000000275 -0.000000306 9 7 0.000000185 -0.000000094 0.000000001 10 7 0.000000858 -0.000000588 0.000000297 11 6 -0.000000539 0.000000390 -0.000000295 12 6 -0.000000383 0.000000346 -0.000000339 13 6 -0.000000199 0.000000198 -0.000000209 14 6 -0.000000214 0.000000121 -0.000000090 15 6 -0.000000310 0.000000136 0.000000010 16 6 -0.000000339 0.000000172 0.000000120 17 6 -0.000000466 0.000000253 0.000000237 18 6 -0.000000516 0.000000208 0.000000295 19 6 -0.000000494 0.000000157 0.000000210 20 6 -0.000000260 0.000000195 0.000000199 21 6 -0.000000045 0.000000055 -0.000000022 22 6 0.000000089 -0.000000058 -0.000000030 23 6 0.000000317 -0.000000176 -0.000000105 24 6 0.000000318 -0.000000164 0.000000055 25 6 0.000000423 -0.000000243 0.000000057 26 6 0.000000556 -0.000000323 0.000000079 27 6 0.000000663 -0.000000369 0.000000094 28 6 0.000000649 -0.000000433 0.000000186 29 6 0.000000521 -0.000000395 0.000000266 30 6 0.000000401 -0.000000269 0.000000179 31 6 0.000000783 -0.000000513 0.000000248 32 1 -0.000000648 0.000000459 -0.000000319 33 1 -0.000000264 0.000000261 -0.000000412 34 1 -0.000000340 0.000000169 0.000000016 35 1 -0.000000606 0.000000229 0.000000380 36 1 -0.000000078 0.000000014 0.000000053 37 1 0.000000395 -0.000000216 -0.000000093 38 1 0.000000579 -0.000000343 -0.000000037 39 1 0.000000776 -0.000000470 0.000000080 40 1 0.000000503 -0.000000372 0.000000299 41 1 0.000000309 -0.000000225 0.000000188 42 1 -0.000000236 0.000000185 -0.000000188 43 1 -0.000000101 0.000000152 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000015 Search for a local minimum. Step number 217 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 217 DE= -1.36D-12 DEPred=-3.62D-12 R= 3.77D-01 Trust test= 3.77D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.44560995D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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-3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 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 0.000018 0.000004 NO Predicted change in Energy=-1.660643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176979 5.324019 7.730577 2 9 0 -0.344252 7.440143 1.384536 3 9 0 2.915343 10.184018 4.809389 4 8 0 2.686190 5.923224 5.016101 5 1 0 1.735415 5.738934 4.989468 6 7 0 5.236108 6.059191 1.637510 7 7 0 4.965882 8.136669 2.516512 8 7 0 4.761267 7.181203 3.467744 9 7 0 1.865144 7.709363 8.759098 10 7 0 -0.067844 9.174045 15.990752 11 6 0 5.245779 7.410742 1.445526 12 6 0 4.924333 5.954582 2.918370 13 6 0 4.394760 7.545823 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114299 4.089123 16 6 0 1.182032 7.417217 3.178972 17 6 0 0.432386 8.130327 2.249846 18 6 0 0.407825 9.530777 2.237803 19 6 0 1.238033 10.189706 3.119848 20 6 0 2.024330 9.510125 4.007809 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183982 7.111989 7.598935 23 6 0 1.745906 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077538 6.425054 12.172553 27 6 0 0.734498 6.900027 13.431545 28 6 0 0.573810 8.280422 13.638678 29 6 0 0.762353 9.173461 12.570025 30 6 0 1.104914 8.688514 11.315144 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871238 0.493521 33 1 0 4.804872 5.041994 3.483007 34 1 0 1.166306 6.335707 3.134649 35 1 0 -0.299567 10.040769 1.586730 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592161 4.604221 9.982737 38 1 0 1.201803 5.356301 12.037496 39 1 0 0.591684 6.210778 14.256182 40 1 0 0.638891 10.238806 12.729923 41 1 0 1.251244 9.371928 10.487422 42 1 0 4.648193 8.594794 4.955047 43 1 0 4.966110 6.936353 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857421 5.754255 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042806 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616468 11.772659 11.665333 11 C 7.298891 5.590442 4.943437 4.638234 5.260906 12 C 5.576997 5.684851 5.049764 3.067694 3.808563 13 C 4.280504 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928550 8.468974 7.352169 7.245707 27 C 6.088152 12.107265 9.480626 8.693845 8.580131 28 C 6.798244 12.317180 9.330746 9.185171 9.089407 29 C 6.343471 11.372956 8.116900 8.445528 8.379001 30 C 5.031726 10.113135 6.916577 7.058697 7.007976 31 C 8.225624 13.629195 10.574156 10.612583 10.509748 32 H 8.349447 5.898799 5.523276 5.657132 6.222071 33 H 5.002720 6.055426 5.636491 2.759667 3.489516 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258575 7.723243 5.253964 5.122581 38 H 4.416057 10.964408 8.859380 7.198943 7.078548 39 H 6.773701 12.964050 10.508470 9.478857 9.348944 40 H 7.177346 11.726760 8.241365 9.072966 9.020302 41 H 4.984250 9.441395 5.972334 6.624800 6.607614 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544873 3.908194 3.598612 5.629370 12.991934 17 C 5.266907 4.541336 4.596011 6.678351 13.789565 18 C 5.977005 4.774631 5.097618 6.925939 13.765796 19 C 5.936589 4.298353 4.645998 6.192456 12.976789 20 C 5.276626 3.572545 3.634057 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844115 2.312913 7.792435 24 C 8.911350 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392556 2.446184 5.404389 26 C 11.332021 10.549312 9.482369 3.731145 4.842262 27 C 12.651908 11.771655 10.750408 4.874951 3.516312 28 C 13.065180 11.958828 11.054003 5.079759 2.596639 29 C 12.216097 10.946128 10.139621 4.228817 3.520029 30 C 10.846046 9.624320 8.787639 2.840785 4.844834 31 C 14.470648 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508763 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345248 4.249981 3.708039 5.831786 13.223414 35 H 6.819036 5.675830 6.109613 7.846292 14.431935 36 H 6.330982 4.816759 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689551 3.348689 7.728852 38 H 11.177181 10.608858 9.457309 4.089598 5.640515 39 H 13.447102 12.675272 11.606788 5.838269 3.496379 40 H 12.713976 11.289623 10.589186 4.865103 3.502314 41 H 10.255453 8.880305 8.148338 2.475500 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932898 5.035710 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392152 2.816230 19 C 5.156358 5.618334 4.455079 3.860368 2.410280 20 C 4.620653 4.715801 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876998 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550538 10.032900 8.143141 7.334171 8.308102 27 C 12.817065 11.356735 9.378823 8.593873 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122820 10.992620 8.711865 7.961546 8.634237 30 C 10.779092 9.621235 7.369359 6.586028 7.302409 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211946 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917467 2.195691 2.687514 37 H 9.701003 7.926672 6.569236 5.719339 6.871108 38 H 11.522339 9.867807 8.189752 7.385172 8.449940 39 H 13.682596 12.140159 10.260373 9.483565 10.437554 40 H 12.512353 11.531962 9.160540 8.449954 8.999855 41 H 10.077621 9.080770 6.732667 5.969643 6.562230 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612309 7.705744 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048746 10.088821 10.430402 9.805602 8.779358 27 C 10.275361 11.253236 11.503366 10.835434 9.863219 28 C 10.512874 11.390700 11.470436 10.711319 9.816814 29 C 9.563075 10.378011 10.344475 9.516557 8.661263 30 C 8.235256 9.107333 9.142946 8.332717 7.410636 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080574 5.342144 5.606371 5.494553 5.187973 33 H 4.342706 5.493371 6.405758 6.273211 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889673 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095120 10.202221 10.681322 10.143350 9.077813 39 H 11.158342 12.159859 12.469869 11.843461 10.861276 40 H 9.973817 10.692069 10.518521 9.628858 8.861472 41 H 7.565655 8.370768 8.294143 7.412832 6.527032 42 H 4.068832 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755426 3.029326 2.516822 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076462 11.420407 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901321 4.644149 6.322354 6.649231 8.022105 35 H 6.056277 7.133889 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943609 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474373 5.223350 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561565 13.811926 14.033679 13.027210 11.697750 33 H 9.555840 10.908421 11.468520 10.769627 9.398360 34 H 9.038781 10.321385 10.698953 9.861152 8.512342 35 H 11.270734 12.297691 12.211104 11.068543 9.921855 36 H 6.274915 7.346565 7.334562 6.233373 4.932622 37 H 2.894056 4.230909 5.283692 5.316069 4.323675 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339648 9.488955 9.597129 8.568692 7.281102 43 H 7.718103 8.967577 9.323444 8.503242 7.176477 31 32 33 34 35 31 C 0.000000 32 H 15.394508 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088311 5.278542 3.877398 0.000000 35 H 13.419808 6.261018 7.391815 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759335 7.263584 7.076419 10.179765 38 H 4.588183 12.562385 9.287635 8.956627 11.550621 39 H 2.678195 14.696081 11.626621 11.137068 13.265676 40 H 2.681361 13.367246 11.395951 10.372155 11.184393 41 H 4.606064 10.951515 8.968748 7.955446 9.059507 42 H 10.921239 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552192 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516250 10.423527 8.900897 43 H 3.316839 6.057360 7.686089 9.792411 9.029860 41 42 43 41 H 0.000000 42 H 6.538377 0.000000 43 H 6.659989 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698447380 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000025 -0.000015 0.000008 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3428 2720. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 946 576. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000159 -0.000000061 -0.000000141 2 9 -0.000000537 0.000000244 0.000000256 3 9 -0.000000249 0.000000162 0.000000106 4 8 -0.000000190 0.000000107 -0.000000149 5 1 -0.000000081 0.000000100 -0.000000059 6 7 -0.000000490 0.000000385 -0.000000378 7 7 -0.000000442 0.000000319 -0.000000253 8 7 -0.000000353 0.000000276 -0.000000264 9 7 0.000000187 -0.000000113 0.000000034 10 7 0.000000858 -0.000000574 0.000000329 11 6 -0.000000542 0.000000426 -0.000000333 12 6 -0.000000325 0.000000300 -0.000000382 13 6 -0.000000215 0.000000177 -0.000000238 14 6 -0.000000141 0.000000141 -0.000000079 15 6 -0.000000306 0.000000165 0.000000055 16 6 -0.000000379 0.000000195 0.000000078 17 6 -0.000000485 0.000000192 0.000000187 18 6 -0.000000527 0.000000219 0.000000290 19 6 -0.000000449 0.000000169 0.000000242 20 6 -0.000000414 0.000000132 0.000000075 21 6 -0.000000056 0.000000022 -0.000000026 22 6 0.000000081 -0.000000018 -0.000000038 23 6 0.000000308 -0.000000161 -0.000000056 24 6 0.000000294 -0.000000168 -0.000000004 25 6 0.000000431 -0.000000271 0.000000088 26 6 0.000000564 -0.000000344 0.000000041 27 6 0.000000678 -0.000000409 0.000000124 28 6 0.000000650 -0.000000418 0.000000221 29 6 0.000000508 -0.000000358 0.000000231 30 6 0.000000407 -0.000000271 0.000000166 31 6 0.000000769 -0.000000530 0.000000223 32 1 -0.000000652 0.000000466 -0.000000313 33 1 -0.000000264 0.000000281 -0.000000403 34 1 -0.000000339 0.000000195 0.000000037 35 1 -0.000000605 0.000000214 0.000000393 36 1 -0.000000069 0.000000030 0.000000029 37 1 0.000000401 -0.000000191 -0.000000109 38 1 0.000000587 -0.000000312 -0.000000029 39 1 0.000000782 -0.000000458 0.000000072 40 1 0.000000499 -0.000000383 0.000000298 41 1 0.000000299 -0.000000234 0.000000189 42 1 -0.000000219 0.000000183 -0.000000195 43 1 -0.000000130 0.000000175 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000010 Search for a local minimum. Step number 218 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 218 DE= 6.37D-12 DEPred=-1.66D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.48805876D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 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0.00000 0.00003 0.00003 0.06745 D82 -3.07438 0.00000 0.00000 0.00003 0.00003 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.366244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324020 7.730575 2 9 0 -0.344253 7.440157 1.384534 3 9 0 2.915353 10.184018 4.809390 4 8 0 2.686184 5.923225 5.016099 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236107 6.059181 1.637513 7 7 0 4.965884 8.136660 2.516511 8 7 0 4.761266 7.181195 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410731 1.445527 12 6 0 4.924331 5.954574 2.918373 13 6 0 4.394759 7.545818 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182031 7.417225 3.178971 17 6 0 0.432388 8.130338 2.249845 18 6 0 0.407832 9.530788 2.237803 19 6 0 1.238042 10.189714 3.119849 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745902 5.482402 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077567 6.425055 12.172559 27 6 0 0.734527 6.900028 13.431552 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762324 9.173458 12.570018 30 6 0 1.104885 8.688512 11.315138 31 6 0 0.219765 8.774272 14.936544 32 1 0 5.470910 7.871226 0.493522 33 1 0 4.804868 5.041986 3.483011 34 1 0 1.166301 6.335715 3.134648 35 1 0 -0.299558 10.040783 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592153 4.604221 9.982735 38 1 0 1.201857 5.356305 12.037507 39 1 0 0.591735 6.210780 14.256194 40 1 0 0.638840 10.238801 12.729911 41 1 0 1.251193 9.371925 10.487410 42 1 0 4.648195 8.594788 4.955047 43 1 0 4.966107 6.936347 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857417 5.754260 5.697455 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722346 8 N 5.319717 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616470 11.772659 11.665332 11 C 7.298889 5.590444 4.943439 4.638232 5.260904 12 C 5.576994 5.684856 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706612 10.928563 8.468973 7.352169 7.245711 27 C 6.088151 12.107276 9.480626 8.693845 8.580134 28 C 6.798244 12.317180 9.330747 9.185171 9.089407 29 C 6.343470 11.372946 8.116903 8.445528 8.378997 30 C 5.031726 10.113124 6.916580 7.058696 7.007971 31 C 8.225624 13.629195 10.574158 10.612583 10.509747 32 H 8.349445 5.898800 5.523279 5.657129 6.222069 33 H 5.002717 6.055434 5.636492 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258577 7.723243 5.253965 5.122581 38 H 4.416056 10.964430 8.859377 7.198943 7.078556 39 H 6.773700 12.964068 10.508469 9.478858 9.348949 40 H 7.177346 11.726741 8.241369 9.072966 9.020295 41 H 4.984250 9.441373 5.972339 6.624799 6.607605 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752722 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991169 4.689112 12.124309 16 C 4.544877 3.908194 3.598614 5.629370 12.991934 17 C 5.266912 4.541336 4.596013 6.678351 13.789565 18 C 5.977010 4.774632 5.097620 6.925939 13.765797 19 C 5.936594 4.298354 4.646000 6.192456 12.976790 20 C 5.276630 3.572546 3.634059 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869693 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911348 8.073190 7.028853 1.348192 6.880465 25 C 10.334495 9.380525 8.392555 2.446184 5.404388 26 C 11.332013 10.549306 9.482361 3.731145 4.842262 27 C 12.651901 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946134 10.139626 4.228818 3.520029 30 C 10.846050 9.624327 8.787644 2.840786 4.844834 31 C 14.470647 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708041 5.831785 13.223413 35 H 6.819042 5.675831 6.109615 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221607 8.922146 7.689549 3.348689 7.728850 38 H 11.177168 10.608847 9.457295 4.089597 5.640516 39 H 13.447092 12.675264 11.606779 5.838269 3.496379 40 H 12.713984 11.289634 10.589196 4.865104 3.502314 41 H 10.255462 8.880317 8.148350 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035715 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618338 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209598 5.656112 4.771183 5.907398 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440076 9.061152 7.016734 6.190188 7.090645 26 C 11.550531 10.032891 8.143134 7.334170 8.308106 27 C 12.817060 11.356728 9.378816 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122825 10.992623 8.711871 7.961547 8.634234 30 C 10.779098 9.621239 7.369366 6.586030 7.302406 31 C 14.461245 13.210604 11.012322 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837949 2.805651 2.179403 35 H 6.139047 6.764569 6.222509 5.475206 3.899590 36 H 6.015584 5.294537 2.917468 2.195691 2.687513 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522327 9.867793 8.189738 7.385169 8.449946 39 H 13.682587 12.140148 10.260363 9.483563 10.437560 40 H 12.512362 11.531969 9.160551 8.449956 8.999850 41 H 10.077632 9.080779 6.732681 5.969645 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311478 7.842807 6.713991 24 C 6.612310 7.705746 8.076699 7.444528 6.350605 25 C 7.919043 8.924041 9.173561 8.481150 7.461418 26 C 9.048754 10.088830 10.430412 9.805609 8.779362 27 C 10.275367 11.253245 11.503375 10.835440 9.863223 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563069 10.378002 10.344468 9.516553 8.661261 30 C 8.235249 9.107324 9.142938 8.332712 7.410634 31 C 11.874682 12.704810 12.722645 11.944649 11.101135 32 H 5.080574 5.342145 5.606374 5.494557 5.187975 33 H 4.342712 5.493378 6.405765 6.273216 5.288768 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095133 10.202239 10.681338 10.143361 9.077818 39 H 11.158352 12.159873 12.469883 11.843470 10.861281 40 H 9.973806 10.692055 10.518507 9.628850 8.861469 41 H 7.565641 8.370750 8.294125 7.412820 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076461 11.420407 33 H 4.680933 5.300452 6.650922 7.248797 8.696735 34 H 3.901321 4.644149 6.322355 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982447 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936093 7.128258 43 H 2.765434 3.474372 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811921 14.033680 13.027216 11.697756 33 H 9.555830 10.908412 11.468517 10.769629 9.398363 34 H 9.038788 10.321391 10.698952 9.861146 8.512334 35 H 11.270746 12.297701 12.211105 11.068534 9.921844 36 H 6.274913 7.346565 7.334563 6.233375 4.932625 37 H 2.894057 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339641 9.488949 9.597130 8.568701 7.281112 43 H 7.718090 8.967566 9.323442 8.503249 7.176485 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889396 4.169563 0.000000 34 H 12.088310 5.278541 3.877405 0.000000 35 H 13.419808 6.261022 7.391821 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619138 10.759333 7.263580 7.076420 10.179767 38 H 4.588183 12.562374 9.287620 8.956640 11.550641 39 H 2.678195 14.696073 11.626608 11.137078 13.265693 40 H 2.681361 13.367256 11.395957 10.372144 11.184376 41 H 4.606064 10.951526 8.968756 7.955431 9.059486 42 H 10.921240 4.594084 3.848874 4.532202 6.157655 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340684 4.963384 4.307750 0.000000 41 H 4.119616 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516235 10.423516 8.900912 43 H 3.316838 6.057357 7.686068 9.792395 9.029874 41 42 43 41 H 0.000000 42 H 6.538395 0.000000 43 H 6.660006 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697546578 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000023 0.000014 -0.000008 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2469 2246. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000150 -0.000000031 -0.000000131 2 9 -0.000000557 0.000000225 0.000000233 3 9 -0.000000295 0.000000151 0.000000068 4 8 -0.000000090 0.000000144 -0.000000142 5 1 -0.000000185 0.000000086 -0.000000064 6 7 -0.000000463 0.000000410 -0.000000442 7 7 -0.000000474 0.000000316 -0.000000231 8 7 -0.000000311 0.000000299 -0.000000306 9 7 0.000000181 -0.000000098 0.000000023 10 7 0.000000861 -0.000000587 0.000000296 11 6 -0.000000540 0.000000384 -0.000000306 12 6 -0.000000376 0.000000337 -0.000000329 13 6 -0.000000202 0.000000188 -0.000000230 14 6 -0.000000195 0.000000129 -0.000000102 15 6 -0.000000299 0.000000094 0.000000033 16 6 -0.000000353 0.000000175 0.000000101 17 6 -0.000000464 0.000000269 0.000000236 18 6 -0.000000519 0.000000205 0.000000295 19 6 -0.000000512 0.000000162 0.000000189 20 6 -0.000000321 0.000000173 0.000000147 21 6 -0.000000045 0.000000043 -0.000000031 22 6 0.000000082 -0.000000059 -0.000000014 23 6 0.000000314 -0.000000162 -0.000000090 24 6 0.000000318 -0.000000181 0.000000033 25 6 0.000000423 -0.000000254 0.000000063 26 6 0.000000558 -0.000000328 0.000000058 27 6 0.000000666 -0.000000399 0.000000091 28 6 0.000000650 -0.000000436 0.000000190 29 6 0.000000525 -0.000000374 0.000000243 30 6 0.000000408 -0.000000277 0.000000165 31 6 0.000000768 -0.000000502 0.000000282 32 1 -0.000000650 0.000000460 -0.000000314 33 1 -0.000000264 0.000000257 -0.000000408 34 1 -0.000000339 0.000000176 0.000000023 35 1 -0.000000598 0.000000220 0.000000390 36 1 -0.000000077 0.000000031 0.000000050 37 1 0.000000399 -0.000000198 -0.000000106 38 1 0.000000577 -0.000000330 -0.000000035 39 1 0.000000774 -0.000000470 0.000000083 40 1 0.000000503 -0.000000366 0.000000302 41 1 0.000000309 -0.000000226 0.000000191 42 1 -0.000000232 0.000000188 -0.000000187 43 1 -0.000000107 0.000000156 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000012 Search for a local minimum. Step number 219 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 219 DE= 3.32D-11 DEPred=-1.37D-12 R=-2.43D+01 Trust test=-2.43D+01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.36611255D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002254 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00003 -0.00003 -3.08457 D80 0.05684 -0.00000 0.00000 -0.00003 -0.00003 0.05681 D81 0.06745 -0.00000 0.00000 -0.00004 -0.00004 0.06742 D82 -3.07435 -0.00000 0.00000 -0.00004 -0.00004 -3.07439 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.491859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176982 5.324019 7.730578 2 9 0 -0.344253 7.440138 1.384537 3 9 0 2.915341 10.184018 4.809388 4 8 0 2.686193 5.923224 5.016102 5 1 0 1.735418 5.738932 4.989469 6 7 0 5.236109 6.059195 1.637509 7 7 0 4.965881 8.136672 2.516511 8 7 0 4.761267 7.181205 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245779 7.410746 1.445525 12 6 0 4.924334 5.954585 2.918369 13 6 0 4.394761 7.545825 4.820637 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988127 8.114297 4.089123 16 6 0 1.182033 7.417214 3.178972 17 6 0 0.432385 8.130323 2.249847 18 6 0 0.407821 9.530773 2.237804 19 6 0 1.238029 10.189703 3.119849 20 6 0 2.024328 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745908 5.482402 9.372285 24 6 0 1.628205 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077527 6.425053 12.172551 27 6 0 0.734487 6.900027 13.431543 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762364 9.173462 12.570027 30 6 0 1.104924 8.688515 11.315146 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470906 7.871242 0.493520 33 1 0 4.804875 5.041996 3.483006 34 1 0 1.166308 6.335705 3.134650 35 1 0 -0.299571 10.040764 1.586731 36 1 0 2.528198 8.913195 6.597673 37 1 0 1.592164 4.604220 9.982738 38 1 0 1.201784 5.356299 12.037492 39 1 0 0.591664 6.210777 14.256178 40 1 0 0.638910 10.238808 12.729926 41 1 0 1.251262 9.371930 10.487426 42 1 0 4.648192 8.594795 4.955047 43 1 0 4.966112 6.936355 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857422 5.754254 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695081 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255529 10 N 9.385756 14.711368 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943436 4.638235 5.260906 12 C 5.576999 5.684850 5.049764 3.067694 3.808563 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115092 4.195606 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928545 8.468975 7.352169 7.245706 27 C 6.088152 12.107260 9.480626 8.693845 8.580130 28 C 6.798245 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372959 8.116898 8.445528 8.379003 30 C 5.031726 10.113138 6.916576 7.058697 7.007978 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002722 6.055425 5.636490 2.759667 3.489516 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964399 8.859381 7.198943 7.078545 39 H 6.773701 12.964043 10.508470 9.478857 9.348941 40 H 7.177346 11.726765 8.241362 9.072966 9.020304 41 H 4.984250 9.441402 5.972332 6.624800 6.607617 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544872 3.908194 3.598612 5.629369 12.991934 17 C 5.266906 4.541336 4.596011 6.678351 13.789564 18 C 5.977004 4.774631 5.097618 6.925938 13.765794 19 C 5.936588 4.298352 4.645998 6.192455 12.976787 20 C 5.276625 3.572544 3.634057 5.083585 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505348 8.025896 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332024 10.549314 9.482372 3.731146 4.842262 27 C 12.651911 11.771657 10.750410 4.874951 3.516312 28 C 13.065181 11.958827 11.054003 5.079759 2.596639 29 C 12.216096 10.946125 10.139619 4.228816 3.520029 30 C 10.846045 9.624318 8.787637 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345247 4.249981 3.708039 5.831786 13.223413 35 H 6.819034 5.675830 6.109613 7.846291 14.431933 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221613 8.922148 7.689553 3.348689 7.728853 38 H 11.177186 10.608863 9.457314 4.089599 5.640515 39 H 13.447106 12.675276 11.606792 5.838269 3.496379 40 H 12.713974 11.289619 10.589183 4.865102 3.502314 41 H 10.255450 8.880300 8.148334 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550540 10.032903 8.143145 7.334172 8.308101 27 C 12.817067 11.356739 9.378825 8.593873 9.504045 28 C 13.086505 11.800916 9.638317 8.875975 9.655149 29 C 12.122818 10.992619 8.711863 7.961545 8.634237 30 C 10.779090 9.621234 7.369357 6.586028 7.302410 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687514 37 H 9.701005 7.926674 6.569237 5.719339 6.871108 38 H 11.522344 9.867813 8.189757 7.385173 8.449938 39 H 13.682599 12.140164 10.260377 9.483565 10.437552 40 H 12.512349 11.531959 9.160537 8.449953 8.999856 41 H 10.077617 9.080767 6.732662 5.969642 6.562232 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842805 6.713990 24 C 6.612308 7.705743 8.076697 7.444526 6.350603 25 C 7.919042 8.924039 9.173558 8.481148 7.461416 26 C 9.048743 10.088816 10.430398 9.805599 8.779356 27 C 10.275358 11.253232 11.503362 10.835431 9.863217 28 C 10.512873 11.390699 11.470435 10.711317 9.816813 29 C 9.563076 10.378012 10.344477 9.516557 8.661262 30 C 8.235258 9.107335 9.142948 8.332718 7.410636 31 C 11.874681 12.704808 12.722643 11.944646 11.101133 32 H 5.080573 5.342143 5.606370 5.494553 5.187972 33 H 4.342705 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855636 7.743024 38 H 9.095115 10.202214 10.681315 10.143346 9.077810 39 H 11.158338 12.159853 12.469863 11.843457 10.861274 40 H 9.973820 10.692073 10.518524 9.628860 8.861472 41 H 7.565659 8.370774 8.294148 7.412835 6.527033 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248802 8.696740 34 H 3.901321 4.644149 6.322353 6.649231 8.022105 35 H 6.056276 7.133889 9.250810 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223352 5.385123 6.698592 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561568 13.811928 14.033679 13.027208 11.697748 33 H 9.555844 10.908425 11.468522 10.769627 9.398359 34 H 9.038778 10.321382 10.698952 9.861154 8.512344 35 H 11.270729 12.297685 12.211102 11.068545 9.921857 36 H 6.274915 7.346566 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339652 9.488957 9.597129 8.568689 7.281099 43 H 7.718108 8.967581 9.323445 8.503240 7.176475 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088310 5.278542 3.877397 0.000000 35 H 13.419806 6.261018 7.391814 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263586 7.076418 10.179764 38 H 4.588183 12.562389 9.287641 8.956622 11.550613 39 H 2.678195 14.696084 11.626626 11.137064 13.265669 40 H 2.681361 13.367243 11.395949 10.372159 11.184398 41 H 4.606064 10.951511 8.968745 7.955450 9.059513 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790221 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552190 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516256 10.423531 8.900891 43 H 3.316839 6.057361 7.686098 9.792417 9.029856 41 42 43 41 H 0.000000 42 H 6.538370 0.000000 43 H 6.659983 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698668191 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000031 -0.000018 0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2409 1854. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 3 cycles NFock= 3 Conv=0.66D-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 0.000000138 -0.000000089 -0.000000058 2 9 -0.000000552 0.000000231 0.000000238 3 9 -0.000000322 0.000000101 0.000000042 4 8 -0.000000158 0.000000075 -0.000000161 5 1 -0.000000098 0.000000113 -0.000000055 6 7 -0.000000514 0.000000421 -0.000000282 7 7 -0.000000423 0.000000446 -0.000000320 8 7 -0.000000363 0.000000217 -0.000000221 9 7 0.000000142 -0.000000129 0.000000209 10 7 0.000000858 -0.000000572 0.000000335 11 6 -0.000000540 0.000000353 -0.000000346 12 6 -0.000000295 0.000000212 -0.000000499 13 6 -0.000000229 0.000000197 -0.000000201 14 6 -0.000000130 0.000000061 -0.000000157 15 6 -0.000000264 0.000000303 0.000000102 16 6 -0.000000402 0.000000125 0.000000063 17 6 -0.000000540 0.000000111 0.000000130 18 6 -0.000000520 0.000000303 0.000000286 19 6 -0.000000352 0.000000115 0.000000357 20 6 -0.000000374 0.000000250 0.000000081 21 6 -0.000000042 0.000000058 -0.000000040 22 6 0.000000070 -0.000000096 -0.000000010 23 6 0.000000299 -0.000000038 -0.000000038 24 6 0.000000304 -0.000000279 -0.000000037 25 6 0.000000441 -0.000000307 0.000000065 26 6 0.000000592 -0.000000310 -0.000000076 27 6 0.000000709 -0.000000567 0.000000074 28 6 0.000000661 -0.000000433 0.000000178 29 6 0.000000526 -0.000000270 0.000000103 30 6 0.000000418 -0.000000363 0.000000138 31 6 0.000000716 -0.000000461 0.000000407 32 1 -0.000000656 0.000000474 -0.000000300 33 1 -0.000000264 0.000000307 -0.000000402 34 1 -0.000000340 0.000000167 0.000000037 35 1 -0.000000634 0.000000225 0.000000365 36 1 -0.000000070 0.000000090 0.000000028 37 1 0.000000415 -0.000000112 -0.000000172 38 1 0.000000593 -0.000000267 -0.000000004 39 1 0.000000787 -0.000000458 0.000000111 40 1 0.000000477 -0.000000357 0.000000318 41 1 0.000000279 -0.000000227 0.000000203 42 1 -0.000000219 0.000000217 -0.000000195 43 1 -0.000000124 0.000000161 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000042 Search for a local minimum. Step number 220 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 220 DE= -4.09D-11 DEPred=-2.49D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.05534138D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006276 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38795 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91608 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26327 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39158 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78062 D26 0.01039 0.00000 0.00000 0.00000 0.00000 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D82 -3.07439 0.00000 0.00000 0.00010 0.00010 -3.07429 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13926 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13379 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13549 D94 -0.00423 -0.00000 0.00000 -0.00001 -0.00001 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.935207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176957 5.324021 7.730571 2 9 0 -0.344252 7.440192 1.384527 3 9 0 2.915373 10.184019 4.809393 4 8 0 2.686167 5.923227 5.016095 5 1 0 1.735390 5.738947 4.989462 6 7 0 5.236104 6.059157 1.637520 7 7 0 4.965890 8.136640 2.516513 8 7 0 4.761264 7.181179 3.467749 9 7 0 1.865139 7.709365 8.759097 10 7 0 -0.067844 9.174035 15.990756 11 6 0 5.245785 7.410707 1.445531 12 6 0 4.924323 5.954555 2.918380 13 6 0 4.394757 7.545807 4.820639 14 6 0 2.881723 7.326968 5.121202 15 6 0 1.988132 8.114313 4.089120 16 6 0 1.182029 7.417243 3.178966 17 6 0 0.432394 8.130365 2.249840 18 6 0 0.407851 9.530815 2.237800 19 6 0 1.238066 10.189731 3.119849 20 6 0 2.024352 9.510138 4.007809 21 6 0 2.527473 7.837072 6.468328 22 6 0 2.183972 7.111991 7.598932 23 6 0 1.745890 5.482404 9.372279 24 6 0 1.628199 6.826046 9.749667 25 6 0 1.266180 7.309284 11.096831 26 6 0 1.077638 6.425059 12.172574 27 6 0 0.734598 6.900030 13.431568 28 6 0 0.573810 8.280416 13.638680 29 6 0 0.762255 9.173451 12.570004 30 6 0 1.104816 8.688506 11.315123 31 6 0 0.219766 8.774266 14.936546 32 1 0 5.470920 7.871198 0.493526 33 1 0 4.804854 5.041969 3.483020 34 1 0 1.166289 6.335734 3.134643 35 1 0 -0.299533 10.040817 1.586728 36 1 0 2.528202 8.913196 6.597672 37 1 0 1.592133 4.604224 9.982730 38 1 0 1.201989 5.356314 12.037534 39 1 0 0.591863 6.210785 14.256222 40 1 0 0.638716 10.238789 12.729885 41 1 0 1.251070 9.371916 10.487383 42 1 0 4.648200 8.594775 4.955048 43 1 0 4.966097 6.936332 5.525252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148912 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967183 4.271956 0.000000 5 H 2.807280 4.496076 4.602547 0.968837 0.000000 6 N 6.857410 5.754270 5.697460 4.235023 4.857267 7 N 6.547929 5.473941 3.695088 4.042801 4.722344 8 N 5.319712 5.520253 3.771521 2.878514 3.681244 9 N 2.616288 7.703125 4.777767 4.227817 4.255528 10 N 9.385755 14.711374 11.616476 11.772659 11.665330 11 C 7.298883 5.590447 4.943445 4.638229 5.260903 12 C 5.576987 5.684866 5.049770 3.067692 3.808565 13 C 4.280499 5.854589 3.024709 2.364370 3.219545 14 C 3.364119 4.937861 2.874212 1.421189 1.962968 15 C 4.591465 3.634456 2.379549 2.479393 2.552813 16 C 5.107697 2.355859 3.649359 2.805273 2.529976 17 C 6.399803 1.352140 4.115093 4.195607 3.862927 18 C 7.141246 2.380008 3.650675 5.091595 4.869524 19 C 6.768709 3.615942 2.380746 4.888334 4.853068 20 C 5.604090 4.095921 1.374980 3.784253 3.907560 21 C 2.833999 5.852294 2.900119 2.407689 2.686367 22 C 1.792824 6.717027 4.213529 2.887283 2.982583 23 C 1.704732 8.485624 6.655284 4.478257 4.390332 24 C 2.575649 8.616455 6.110573 4.933669 4.883936 25 C 4.012791 9.845784 7.107448 6.396317 6.323454 26 C 4.706610 10.928596 8.468972 7.352170 7.245722 27 C 6.088150 12.107307 9.480626 8.693846 8.580143 28 C 6.798243 12.317186 9.330752 9.185171 9.089406 29 C 6.343469 11.372925 8.116911 8.445527 8.378986 30 C 5.031725 10.113101 6.916588 7.058696 7.007959 31 C 8.225623 13.629200 10.574163 10.612583 10.509746 32 H 8.349439 5.898802 5.523284 5.657125 6.222067 33 H 5.002708 6.055447 5.636495 2.759668 3.489521 34 H 4.813270 2.562121 4.546799 2.453580 2.029873 35 H 8.131912 2.608857 4.554306 6.134290 5.850265 36 H 3.780081 6.131688 2.227742 3.386185 3.645647 37 H 2.435641 9.258585 7.723244 5.253965 5.122582 38 H 4.416055 10.964487 8.859370 7.198944 7.078577 39 H 6.773699 12.964115 10.508466 9.478858 9.348964 40 H 7.177345 11.726701 8.241381 9.072965 9.020278 41 H 4.984249 9.441324 5.972352 6.624798 6.607583 42 H 4.950596 6.245499 2.355759 3.315187 4.079387 43 H 3.904137 6.752724 3.907095 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363682 0.000000 9 N 8.050058 6.983342 6.055153 0.000000 10 N 15.615687 14.421160 13.568989 7.627488 0.000000 11 C 1.365153 1.323753 2.092082 8.062642 15.585491 12 C 1.322403 2.219171 1.353883 6.822898 14.358753 13 C 3.612511 2.446278 1.448307 4.683712 12.138263 14 C 4.391639 3.432743 2.507556 3.796570 11.413097 15 C 4.558874 3.367586 2.991171 4.689114 12.124313 16 C 4.544884 3.908194 3.598617 5.629372 12.991938 17 C 5.266921 4.541337 4.596017 6.678355 13.789570 18 C 5.977020 4.774633 5.097624 6.925942 13.765804 19 C 5.936602 4.298356 4.646004 6.192460 12.976798 20 C 5.276636 3.572549 3.634062 5.083588 12.168864 21 C 5.816731 4.653220 3.797828 2.388015 9.959908 22 C 6.779557 5.883872 4.869691 1.343314 8.930028 23 C 8.505335 8.025889 6.844107 2.312913 7.792432 24 C 8.911342 8.073187 7.028849 1.348192 6.880465 25 C 10.334489 9.380523 8.392551 2.446184 5.404388 26 C 11.331994 10.549290 9.482342 3.731143 4.842262 27 C 12.651884 11.771638 10.750385 4.874950 3.516312 28 C 13.065175 11.958830 11.054001 5.079760 2.596639 29 C 12.216110 10.946150 10.139638 4.228819 3.520030 30 C 10.846059 9.624342 8.787657 2.840788 4.844834 31 C 14.470644 13.311254 12.437703 6.480907 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508768 33 H 2.150934 3.246083 2.139708 6.602568 14.044949 34 H 4.345258 4.249978 3.708043 5.831787 13.223414 35 H 6.819053 5.675832 6.109619 7.846296 14.431944 36 H 6.330985 4.816764 4.216974 2.561371 9.748719 37 H 9.221599 8.922141 7.689543 3.348688 7.728846 38 H 11.177136 10.608817 9.457261 4.089593 5.640516 39 H 13.447067 12.675243 11.606754 5.838267 3.496379 40 H 12.714002 11.289660 10.589219 4.865107 3.502314 41 H 10.255483 8.880346 8.148377 2.475506 5.662667 42 H 4.216750 2.501453 2.055017 4.795849 12.015134 43 H 3.994596 3.239328 2.082120 4.546567 11.826861 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302750 1.558043 0.000000 15 C 4.253931 3.828369 2.578791 1.575948 0.000000 16 C 4.418026 4.026428 3.610157 2.582516 1.401459 17 C 4.932905 5.035724 4.759310 3.858676 2.409051 18 C 5.341176 5.800978 5.148469 4.392152 2.816230 19 C 5.156368 5.618345 4.455078 3.860368 2.410280 20 C 4.620661 4.715810 3.184040 2.596336 1.398661 21 C 5.727084 4.678771 2.507282 1.483391 2.455276 22 C 6.879554 5.545877 3.576964 2.583063 3.655377 23 C 8.876990 7.209590 5.656107 4.771183 5.907402 24 C 9.076752 7.634817 5.698001 4.821300 5.816440 25 C 10.440073 9.061146 7.016731 6.190188 7.090648 26 C 11.550515 10.032870 8.143114 7.334167 8.308117 27 C 12.817046 11.356710 9.378799 8.593870 9.504060 28 C 13.086505 11.800908 9.638315 8.875976 9.655153 29 C 12.122838 10.992632 8.711885 7.961551 8.634230 30 C 10.779111 9.621248 7.369381 6.586033 7.302400 31 C 14.461246 13.210600 11.012322 10.272374 11.010418 32 H 1.081227 3.138822 4.470785 5.330621 5.011708 33 H 3.155424 1.079770 2.868206 3.406360 4.211956 34 H 4.544332 3.783502 3.837951 2.805651 2.179403 35 H 6.139053 6.764578 6.222509 5.475206 3.899590 36 H 6.015587 5.294539 2.917469 2.195691 2.687512 37 H 9.700994 7.926660 6.569231 5.719339 6.871112 38 H 11.522298 9.867758 8.189702 7.385163 8.449962 39 H 13.682566 12.140121 10.260337 9.483560 10.437574 40 H 12.512385 11.531988 9.160577 8.449961 8.999841 41 H 10.077657 9.080802 6.732713 5.969651 6.562209 42 H 3.751777 3.345896 1.087489 2.180684 2.838422 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366955 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542374 5.719955 6.143862 5.516286 4.321198 23 C 6.512962 7.711427 8.311485 7.842813 6.713995 24 C 6.612314 7.705751 8.076706 7.444533 6.350608 25 C 7.919048 8.924047 9.173568 8.481157 7.461422 26 C 9.048774 10.088858 10.430439 9.805628 8.779372 27 C 10.275385 11.253270 11.503401 10.835459 9.863233 28 C 10.512878 11.390706 11.470444 10.711327 9.816820 29 C 9.563057 10.377987 10.344455 9.516546 8.661260 30 C 8.235236 9.107306 9.142922 8.332704 7.410631 31 C 11.874685 12.704815 12.722653 11.944657 11.101141 32 H 5.080575 5.342148 5.606379 5.494563 5.187980 33 H 4.342722 5.493389 6.405775 6.273223 5.288774 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967065 4.889670 4.887312 3.922913 2.705105 37 H 7.373769 8.577660 9.255148 8.855643 7.743029 38 H 9.095167 10.202284 10.681381 10.143389 9.077832 39 H 11.158380 12.159911 12.469921 11.843497 10.861295 40 H 9.973784 10.692024 10.518478 9.628834 8.861463 41 H 7.565611 8.370711 8.294087 7.412797 6.527017 42 H 4.068831 5.030591 5.122516 4.188181 2.935938 43 H 4.478337 5.719134 6.190015 5.501708 4.192967 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239712 1.400588 0.000000 25 C 4.826226 3.621680 2.557673 1.476288 0.000000 26 C 6.052622 4.755424 3.029325 2.516821 1.405214 27 C 7.251149 6.013756 4.417035 3.789510 2.429211 28 C 7.444951 6.358962 5.234961 4.283847 2.807752 29 C 6.490944 5.566188 4.981647 3.770207 2.428846 30 C 5.122530 4.178523 3.803249 2.488641 1.405682 31 C 8.826923 7.775722 6.642776 5.716901 4.240822 32 H 6.660578 7.865572 9.920406 10.076458 11.420406 33 H 4.680933 5.300447 6.650911 7.248789 8.696726 34 H 3.901320 4.644150 6.322359 6.649234 8.022108 35 H 6.056276 7.133892 9.250822 8.982455 10.017724 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234304 2.943606 38 H 6.239161 4.873180 2.723107 2.752472 2.168671 39 H 8.187960 6.904093 5.071017 4.664931 3.412207 40 H 6.967262 6.204141 5.926428 4.637627 3.412122 41 H 4.487511 3.784272 4.076347 2.677294 2.150838 42 H 2.713229 3.906557 6.133693 5.936091 7.128256 43 H 2.765432 3.474367 5.223338 5.385110 6.698580 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418145 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460522 3.728992 32 H 12.561545 13.811910 14.033682 13.027229 11.697769 33 H 9.555806 10.908390 11.468509 10.769634 9.398369 34 H 9.038808 10.321408 10.698954 9.861132 8.512318 35 H 11.270779 12.297732 12.211113 11.068517 9.921825 36 H 6.274910 7.346563 7.334566 6.233382 4.932632 37 H 2.894057 4.230907 5.283686 5.316062 4.323668 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159941 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339620 9.488932 9.597132 8.568721 7.281133 43 H 7.718057 8.967538 9.323436 8.503265 7.176504 31 32 33 34 35 31 C 0.000000 32 H 15.394512 0.000000 33 H 12.889388 4.169563 0.000000 34 H 12.088311 5.278541 3.877416 0.000000 35 H 13.419817 6.261028 7.391832 4.274613 0.000000 36 H 8.653612 6.856089 5.465400 4.526664 5.863205 37 H 6.619134 10.759327 7.263569 7.076424 10.179775 38 H 4.588184 12.562346 9.287581 8.956675 11.550693 39 H 2.678195 14.696053 11.626578 11.137105 13.265739 40 H 2.681361 13.367280 11.395971 10.372119 11.184340 41 H 4.606064 10.951551 8.968775 7.955399 9.059441 42 H 10.921243 4.594085 3.848874 4.532201 6.157653 43 H 10.699445 5.142673 2.790219 4.529269 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633427 2.222627 0.000000 39 H 8.349002 4.673790 2.454578 0.000000 40 H 6.552205 6.340677 4.963384 4.307750 0.000000 41 H 4.119629 4.806443 4.304699 4.963008 2.480980 42 H 2.700740 7.109264 8.516197 10.423489 8.900946 43 H 3.316837 6.057349 7.686013 9.792353 9.029905 41 42 43 41 H 0.000000 42 H 6.538438 0.000000 43 H 6.660048 1.782308 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): 0.3101727 0.0577594 0.0546123 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 2787.1695078398 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000087 0.000051 -0.000029 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3243. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1792 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3248 1013. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.30D-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 0.000000153 0.000000039 -0.000000167 2 9 -0.000000581 0.000000209 0.000000212 3 9 -0.000000396 0.000000097 -0.000000023 4 8 -0.000000021 0.000000210 -0.000000117 5 1 -0.000000274 0.000000067 -0.000000074 6 7 -0.000000440 0.000000389 -0.000000496 7 7 -0.000000517 0.000000306 -0.000000210 8 7 -0.000000254 0.000000281 -0.000000365 9 7 0.000000216 -0.000000082 -0.000000122 10 7 0.000000859 -0.000000602 0.000000264 11 6 -0.000000535 0.000000391 -0.000000264 12 6 -0.000000441 0.000000411 -0.000000244 13 6 -0.000000177 0.000000202 -0.000000184 14 6 -0.000000276 0.000000123 -0.000000058 15 6 -0.000000328 0.000000046 -0.000000028 16 6 -0.000000304 0.000000193 0.000000150 17 6 -0.000000417 0.000000314 0.000000309 18 6 -0.000000533 0.000000116 0.000000270 19 6 -0.000000551 0.000000267 0.000000156 20 6 -0.000000158 0.000000154 0.000000306 21 6 -0.000000054 0.000000071 0.000000027 22 6 0.000000113 -0.000000046 -0.000000072 23 6 0.000000335 -0.000000239 -0.000000171 24 6 0.000000320 -0.000000102 0.000000097 25 6 0.000000415 -0.000000201 0.000000057 26 6 0.000000540 -0.000000306 0.000000167 27 6 0.000000643 -0.000000263 0.000000098 28 6 0.000000648 -0.000000448 0.000000164 29 6 0.000000516 -0.000000466 0.000000352 30 6 0.000000385 -0.000000228 0.000000212 31 6 0.000000821 -0.000000534 0.000000174 32 1 -0.000000642 0.000000459 -0.000000340 33 1 -0.000000261 0.000000244 -0.000000424 34 1 -0.000000340 0.000000166 -0.000000001 35 1 -0.000000606 0.000000244 0.000000372 36 1 -0.000000084 -0.000000048 0.000000066 37 1 0.000000386 -0.000000279 -0.000000047 38 1 0.000000567 -0.000000387 -0.000000052 39 1 0.000000768 -0.000000472 0.000000065 40 1 0.000000518 -0.000000386 0.000000293 41 1 0.000000325 -0.000000224 0.000000189 42 1 -0.000000247 0.000000167 -0.000000188 43 1 -0.000000089 0.000000150 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000044 Search for a local minimum. Step number 221 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 221 DE= 1.32D-11 DEPred=-1.94D-11 R=-6.81D-01 Trust test=-6.81D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.26039740D-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: 0.50565 0.49435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003089 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 3.38795 -0.00000 -0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 -0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 -0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 -0.00000 0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 -0.00000 0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R15 2.19883 -0.00000 -0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 -0.00000 0.00000 -0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 -0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 -0.00000 0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 -0.00000 0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R25 2.62785 -0.00000 -0.00000 0.00000 -0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 -0.00000 0.00000 -0.00000 2.60579 R29 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 -0.00000 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1.78426 0.00000 -0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 -0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 -0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 -0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A12 1.92811 -0.00000 -0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 -0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 -0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 -0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A18 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.421108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324020 7.730575 2 9 0 -0.344250 7.440164 1.384530 3 9 0 2.915356 10.184018 4.809391 4 8 0 2.686179 5.923225 5.016099 5 1 0 1.735403 5.738940 4.989465 6 7 0 5.236105 6.059177 1.637514 7 7 0 4.965886 8.136657 2.516514 8 7 0 4.761265 7.181192 3.467747 9 7 0 1.865141 7.709364 8.759098 10 7 0 -0.067843 9.174041 15.990754 11 6 0 5.245782 7.410727 1.445529 12 6 0 4.924327 5.954570 2.918374 13 6 0 4.394758 7.545815 4.820639 14 6 0 2.881726 7.326967 5.121204 15 6 0 1.988129 8.114305 4.089121 16 6 0 1.182031 7.417228 3.178968 17 6 0 0.432391 8.130343 2.249842 18 6 0 0.407838 9.530794 2.237800 19 6 0 1.238048 10.189717 3.119847 20 6 0 2.024340 9.510131 4.007808 21 6 0 2.527475 7.837072 6.468329 22 6 0 2.183977 7.111990 7.598934 23 6 0 1.745899 5.482403 9.372282 24 6 0 1.628202 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077584 6.425056 12.172563 27 6 0 0.734544 6.900029 13.431556 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762309 9.173456 12.570015 30 6 0 1.104870 8.688510 11.315135 31 6 0 0.219767 8.774271 14.936545 32 1 0 5.470914 7.871222 0.493524 33 1 0 4.804862 5.041983 3.483012 34 1 0 1.166299 6.335719 3.134646 35 1 0 -0.299550 10.040790 1.586727 36 1 0 2.528198 8.913195 6.597672 37 1 0 1.592148 4.604222 9.982734 38 1 0 1.201888 5.356307 12.037514 39 1 0 0.591766 6.210781 14.256201 40 1 0 0.638812 10.238798 12.729906 41 1 0 1.251165 9.371923 10.487404 42 1 0 4.648196 8.594784 4.955049 43 1 0 4.966103 6.936343 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148909 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496074 4.602547 0.968837 0.000000 6 N 6.857416 5.754259 5.697455 4.235025 4.857267 7 N 6.547933 5.473942 3.695084 4.042805 4.722347 8 N 5.319716 5.520249 3.771519 2.878516 3.681245 9 N 2.616287 7.703125 4.777766 4.227816 4.255529 10 N 9.385755 14.711374 11.616472 11.772659 11.665332 11 C 7.298888 5.590443 4.943439 4.638232 5.260905 12 C 5.576993 5.684855 5.049766 3.067693 3.808563 13 C 4.280501 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399800 1.352140 4.115093 4.195606 3.862925 18 C 7.141243 2.380008 3.650675 5.091594 4.869522 19 C 6.768707 3.615942 2.380746 4.888333 4.853066 20 C 5.604089 4.095921 1.374979 3.784253 3.907559 21 C 2.833998 5.852295 2.900119 2.407689 2.686368 22 C 1.792823 6.717026 4.213529 2.887283 2.982584 23 C 1.704732 8.485620 6.655283 4.478257 4.390331 24 C 2.575649 8.616453 6.110572 4.933668 4.883936 25 C 4.012791 9.845782 7.107446 6.396316 6.323454 26 C 4.706611 10.928573 8.468973 7.352169 7.245714 27 C 6.088151 12.107286 9.480626 8.693845 8.580137 28 C 6.798244 12.317185 9.330748 9.185171 9.089407 29 C 6.343470 11.372944 8.116905 8.445527 8.378995 30 C 5.031726 10.113121 6.916582 7.058696 7.007969 31 C 8.225624 13.629199 10.574160 10.612583 10.509747 32 H 8.349444 5.898800 5.523279 5.657130 6.222070 33 H 5.002715 6.055432 5.636492 2.759667 3.489517 34 H 4.813268 2.562121 4.546799 2.453580 2.029872 35 H 8.131909 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227742 3.386186 3.645648 37 H 2.435641 9.258581 7.723244 5.253964 5.122582 38 H 4.416056 10.964446 8.859375 7.198943 7.078561 39 H 6.773700 12.964082 10.508468 9.478857 9.348953 40 H 7.177345 11.726735 8.241372 9.072965 9.020291 41 H 4.984249 9.441364 5.972342 6.624799 6.607601 42 H 4.950597 6.245500 2.355762 3.315187 4.079387 43 H 3.904141 6.752721 3.907098 2.546310 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363682 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612512 2.446278 1.448307 4.683713 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689113 12.124312 16 C 4.544876 3.908194 3.598613 5.629372 12.991937 17 C 5.266911 4.541336 4.596013 6.678354 13.789569 18 C 5.977009 4.774631 5.097620 6.925942 13.765802 19 C 5.936593 4.298354 4.646000 6.192459 12.976795 20 C 5.276629 3.572546 3.634058 5.083587 12.168861 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505342 8.025892 6.844111 2.312913 7.792434 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380524 8.392554 2.446184 5.404389 26 C 11.332008 10.549302 9.482356 3.731144 4.842262 27 C 12.651897 11.771646 10.750397 4.874950 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216103 10.946137 10.139628 4.228818 3.520029 30 C 10.846052 9.624330 8.787647 2.840786 4.844834 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345251 4.249980 3.708040 5.831787 13.223415 35 H 6.819040 5.675830 6.109614 7.846295 14.431942 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922144 7.689548 3.348689 7.728850 38 H 11.177161 10.608839 9.457287 4.089596 5.640516 39 H 13.447086 12.675259 11.606772 5.838268 3.496379 40 H 12.713988 11.289639 10.589201 4.865105 3.502314 41 H 10.255466 8.880323 8.148356 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239327 2.082120 4.546571 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578790 1.575948 0.000000 16 C 4.418023 4.026419 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800968 5.148469 4.392152 2.816230 19 C 5.156361 5.618337 4.455078 3.860368 2.410280 20 C 4.620656 4.715803 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507281 1.483390 2.455277 22 C 6.879555 5.545879 3.576965 2.583063 3.655376 23 C 8.876995 7.209596 5.656110 4.771183 5.907400 24 C 9.076755 7.634821 5.698003 4.821300 5.816439 25 C 10.440075 9.061151 7.016733 6.190188 7.090647 26 C 11.550527 10.032886 8.143128 7.334169 8.308110 27 C 12.817056 11.356724 9.378812 8.593871 9.504054 28 C 13.086505 11.800912 9.638316 8.875975 9.655152 29 C 12.122827 10.992625 8.711874 7.961548 8.634234 30 C 10.779100 9.621241 7.369369 6.586031 7.302406 31 C 14.461245 13.210603 11.012321 10.272373 11.010417 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764567 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687514 37 H 9.700999 7.926667 6.569233 5.719339 6.871110 38 H 11.522320 9.867785 8.189728 7.385168 8.449951 39 H 13.682582 12.140142 10.260356 9.483563 10.437564 40 H 12.512367 11.531973 9.160557 8.449957 8.999850 41 H 10.077637 9.080784 6.732688 5.969647 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743823 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542374 5.719955 6.143862 5.516285 4.321197 23 C 6.512959 7.711424 8.311481 7.842810 6.713993 24 C 6.612312 7.705749 8.076703 7.444531 6.350606 25 C 7.919046 8.924045 9.173565 8.481154 7.461420 26 C 9.048760 10.088839 10.430421 9.805615 8.779365 27 C 10.275373 11.253253 11.503384 10.835447 9.863226 28 C 10.512877 11.390704 11.470442 10.711324 9.816817 29 C 9.563068 10.378002 10.344468 9.516554 8.661262 30 C 8.235248 9.107322 9.142937 8.332712 7.410635 31 C 11.874685 12.704814 12.722650 11.944653 11.101138 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887315 3.922915 2.705106 37 H 7.373766 8.577657 9.255145 8.855640 7.743027 38 H 9.095142 10.202251 10.681350 10.143369 9.077822 39 H 11.158360 12.159884 12.469895 11.843478 10.861286 40 H 9.973803 10.692050 10.518503 9.628848 8.861469 41 H 7.565636 8.370744 8.294119 7.412817 6.527026 42 H 4.068832 5.030592 5.122518 4.188183 2.935940 43 H 4.478335 5.719133 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420406 33 H 4.680933 5.300451 6.650919 7.248795 8.696733 34 H 3.901321 4.644150 6.322357 6.649234 8.022108 35 H 6.056277 7.133892 9.250818 8.982452 10.017721 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904094 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076349 2.677294 2.150838 42 H 2.713227 3.906556 6.133694 5.936091 7.128256 43 H 2.765433 3.474370 5.223344 5.385116 6.698585 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561556 13.811918 14.033680 13.027218 11.697759 33 H 9.555825 10.908407 11.468516 10.769630 9.398364 34 H 9.038794 10.321397 10.698955 9.861144 8.512332 35 H 11.270757 12.297712 12.211111 11.068534 9.921843 36 H 6.274912 7.346564 7.334563 6.233377 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339634 9.488943 9.597129 8.568704 7.281115 43 H 7.718082 8.967559 9.323440 8.503252 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088312 5.278542 3.877403 0.000000 35 H 13.419815 6.261021 7.391819 4.274613 0.000000 36 H 8.653610 6.856085 5.465400 4.526666 5.863208 37 H 6.619137 10.759332 7.263577 7.076422 10.179771 38 H 4.588183 12.562367 9.287611 8.956650 11.550656 39 H 2.678195 14.696068 11.626602 11.137086 13.265707 40 H 2.681361 13.367261 11.395960 10.372140 11.184372 41 H 4.606064 10.951531 8.968760 7.955426 9.059479 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699448 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109264 8.516225 10.423508 8.900918 43 H 3.316839 6.057354 7.686054 9.792384 9.029881 41 42 43 41 H 0.000000 42 H 6.538404 0.000000 43 H 6.660016 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697169608 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000044 -0.000025 0.000014 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3237 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2847 1251. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000166 -0.000000030 -0.000000177 2 9 -0.000000529 0.000000251 0.000000264 3 9 -0.000000266 0.000000161 0.000000092 4 8 -0.000000166 0.000000136 -0.000000139 5 1 -0.000000112 0.000000092 -0.000000063 6 7 -0.000000474 0.000000353 -0.000000422 7 7 -0.000000464 0.000000282 -0.000000220 8 7 -0.000000326 0.000000282 -0.000000309 9 7 0.000000205 -0.000000102 -0.000000052 10 7 0.000000859 -0.000000583 0.000000311 11 6 -0.000000543 0.000000459 -0.000000311 12 6 -0.000000361 0.000000356 -0.000000312 13 6 -0.000000198 0.000000173 -0.000000240 14 6 -0.000000170 0.000000148 -0.000000041 15 6 -0.000000322 0.000000103 0.000000025 16 6 -0.000000376 0.000000222 0.000000073 17 6 -0.000000458 0.000000226 0.000000230 18 6 -0.000000534 0.000000149 0.000000283 19 6 -0.000000492 0.000000217 0.000000198 20 6 -0.000000363 0.000000115 0.000000124 21 6 -0.000000063 0.000000026 -0.000000004 22 6 0.000000092 -0.000000005 -0.000000056 23 6 0.000000316 -0.000000215 -0.000000089 24 6 0.000000302 -0.000000112 0.000000027 25 6 0.000000425 -0.000000246 0.000000086 26 6 0.000000551 -0.000000346 0.000000113 27 6 0.000000665 -0.000000324 0.000000136 28 6 0.000000648 -0.000000421 0.000000215 29 6 0.000000498 -0.000000411 0.000000299 30 6 0.000000392 -0.000000228 0.000000190 31 6 0.000000797 -0.000000553 0.000000155 32 1 -0.000000648 0.000000464 -0.000000328 33 1 -0.000000262 0.000000271 -0.000000413 34 1 -0.000000337 0.000000198 0.000000031 35 1 -0.000000599 0.000000222 0.000000395 36 1 -0.000000071 -0.000000005 0.000000036 37 1 0.000000392 -0.000000240 -0.000000073 38 1 0.000000586 -0.000000344 -0.000000041 39 1 0.000000782 -0.000000459 0.000000058 40 1 0.000000507 -0.000000396 0.000000289 41 1 0.000000307 -0.000000234 0.000000182 42 1 -0.000000226 0.000000173 -0.000000193 43 1 -0.000000126 0.000000176 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000021 Search for a local minimum. Step number 222 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 222 DE= 3.73D-11 DEPred=-1.42D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.17674062D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000273 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61984 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19015 0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 0.00000 0.00000 1.26328 D8 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0.00000 0.00000 0.06747 D82 -3.07434 0.00000 0.00000 0.00000 0.00000 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13884 0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.652188D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176968 5.324020 7.730574 2 9 0 -0.344250 7.440167 1.384530 3 9 0 2.915358 10.184018 4.809391 4 8 0 2.686178 5.923225 5.016099 5 1 0 1.735401 5.738941 4.989465 6 7 0 5.236104 6.059176 1.637514 7 7 0 4.965886 8.136656 2.516514 8 7 0 4.761265 7.181191 3.467747 9 7 0 1.865141 7.709363 8.759098 10 7 0 -0.067843 9.174041 15.990754 11 6 0 5.245782 7.410727 1.445529 12 6 0 4.924326 5.954569 2.918374 13 6 0 4.394758 7.545814 4.820639 14 6 0 2.881726 7.326967 5.121204 15 6 0 1.988129 8.114305 4.089121 16 6 0 1.182032 7.417229 3.178968 17 6 0 0.432392 8.130345 2.249842 18 6 0 0.407839 9.530795 2.237800 19 6 0 1.238050 10.189718 3.119848 20 6 0 2.024341 9.510131 4.007809 21 6 0 2.527475 7.837071 6.468329 22 6 0 2.183977 7.111990 7.598933 23 6 0 1.745898 5.482403 9.372282 24 6 0 1.628202 6.826046 9.749669 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077588 6.425057 12.172564 27 6 0 0.734549 6.900029 13.431557 28 6 0 0.573810 8.280419 13.638679 29 6 0 0.762304 9.173456 12.570014 30 6 0 1.104865 8.688510 11.315134 31 6 0 0.219767 8.774271 14.936545 32 1 0 5.470914 7.871221 0.493525 33 1 0 4.804860 5.041982 3.483011 34 1 0 1.166299 6.335720 3.134645 35 1 0 -0.299548 10.040792 1.586727 36 1 0 2.528199 8.913195 6.597672 37 1 0 1.592146 4.604222 9.982734 38 1 0 1.201897 5.356308 12.037516 39 1 0 0.591775 6.210782 14.256203 40 1 0 0.638803 10.238797 12.729904 41 1 0 1.251156 9.371922 10.487403 42 1 0 4.648196 8.594783 4.955049 43 1 0 4.966103 6.936341 5.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148909 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807280 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754258 5.697455 4.235026 4.857267 7 N 6.547932 5.473941 3.695084 4.042805 4.722347 8 N 5.319716 5.520248 3.771519 2.878517 3.681245 9 N 2.616287 7.703125 4.777766 4.227816 4.255529 10 N 9.385755 14.711374 11.616472 11.772659 11.665332 11 C 7.298888 5.590442 4.943439 4.638233 5.260905 12 C 5.576993 5.684854 5.049766 3.067693 3.808563 13 C 4.280501 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591463 3.634456 2.379549 2.479393 2.552812 16 C 5.107694 2.355859 3.649358 2.805272 2.529974 17 C 6.399800 1.352140 4.115093 4.195606 3.862925 18 C 7.141243 2.380008 3.650675 5.091594 4.869522 19 C 6.768707 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686368 22 C 1.792823 6.717026 4.213528 2.887283 2.982584 23 C 1.704732 8.485620 6.655283 4.478257 4.390331 24 C 2.575649 8.616453 6.110572 4.933668 4.883936 25 C 4.012792 9.845782 7.107446 6.396316 6.323454 26 C 4.706611 10.928575 8.468973 7.352169 7.245715 27 C 6.088151 12.107288 9.480625 8.693845 8.580137 28 C 6.798244 12.317185 9.330748 9.185171 9.089407 29 C 6.343470 11.372942 8.116905 8.445527 8.378994 30 C 5.031726 10.113120 6.916582 7.058696 7.007968 31 C 8.225624 13.629199 10.574159 10.612582 10.509747 32 H 8.349444 5.898799 5.523279 5.657130 6.222070 33 H 5.002715 6.055431 5.636492 2.759667 3.489517 34 H 4.813269 2.562121 4.546799 2.453580 2.029872 35 H 8.131909 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131691 2.227741 3.386185 3.645648 37 H 2.435641 9.258582 7.723243 5.253965 5.122582 38 H 4.416056 10.964450 8.859375 7.198943 7.078563 39 H 6.773700 12.964085 10.508468 9.478857 9.348954 40 H 7.177345 11.726732 8.241372 9.072965 9.020290 41 H 4.984249 9.441361 5.972342 6.624799 6.607599 42 H 4.950596 6.245500 2.355762 3.315187 4.079387 43 H 3.904141 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055154 0.000000 10 N 15.615689 14.421156 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062642 15.585489 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683713 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689113 12.124311 16 C 4.544876 3.908194 3.598613 5.629372 12.991937 17 C 5.266910 4.541336 4.596012 6.678354 13.789569 18 C 5.977008 4.774631 5.097619 6.925941 13.765802 19 C 5.936593 4.298353 4.646000 6.192459 12.976794 20 C 5.276629 3.572546 3.634058 5.083587 12.168861 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505342 8.025892 6.844111 2.312913 7.792433 24 C 8.911347 8.073188 7.028852 1.348192 6.880465 25 C 10.334493 9.380523 8.392554 2.446184 5.404388 26 C 11.332008 10.549301 9.482355 3.731144 4.842262 27 C 12.651897 11.771646 10.750396 4.874951 3.516312 28 C 13.065178 11.958828 11.054002 5.079760 2.596639 29 C 12.216104 10.946138 10.139629 4.228818 3.520029 30 C 10.846053 9.624331 8.787648 2.840787 4.844833 31 C 14.470647 13.311250 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019284 16.508764 33 H 2.150934 3.246083 2.139708 6.602572 14.044956 34 H 4.345250 4.249979 3.708040 5.831787 13.223415 35 H 6.819039 5.675830 6.109614 7.846295 14.431942 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922144 7.689548 3.348689 7.728849 38 H 11.177159 10.608837 9.457285 4.089596 5.640516 39 H 13.447085 12.675257 11.606771 5.838268 3.496379 40 H 12.713989 11.289641 10.589202 4.865105 3.502313 41 H 10.255468 8.880325 8.148358 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015130 43 H 3.994596 3.239327 2.082120 4.546571 11.826864 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828362 2.578790 1.575948 0.000000 16 C 4.418022 4.026419 3.610156 2.582516 1.401459 17 C 4.932899 5.035713 4.759309 3.858676 2.409051 18 C 5.341168 5.800968 5.148468 4.392151 2.816230 19 C 5.156361 5.618337 4.455079 3.860368 2.410280 20 C 4.620656 4.715803 3.184040 2.596336 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455276 22 C 6.879555 5.545879 3.576965 2.583063 3.655376 23 C 8.876995 7.209596 5.656110 4.771183 5.907400 24 C 9.076755 7.634821 5.698003 4.821300 5.816439 25 C 10.440075 9.061151 7.016733 6.190188 7.090647 26 C 11.550527 10.032885 8.143127 7.334169 8.308110 27 C 12.817055 11.356723 9.378811 8.593871 9.504054 28 C 13.086505 11.800912 9.638316 8.875975 9.655152 29 C 12.122828 10.992626 8.711875 7.961548 8.634234 30 C 10.779101 9.621242 7.369370 6.586031 7.302405 31 C 14.461245 13.210603 11.012321 10.272373 11.010416 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406358 4.211949 34 H 4.544330 3.783493 3.837949 2.805651 2.179403 35 H 6.139045 6.764567 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687514 37 H 9.701000 7.926667 6.569233 5.719339 6.871111 38 H 11.522319 9.867783 8.189726 7.385167 8.449952 39 H 13.682581 12.140141 10.260354 9.483562 10.437565 40 H 12.512368 11.531975 9.160559 8.449957 8.999849 41 H 10.077638 9.080786 6.732690 5.969647 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542374 5.719955 6.143862 5.516285 4.321197 23 C 6.512959 7.711424 8.311481 7.842810 6.713993 24 C 6.612312 7.705749 8.076703 7.444531 6.350606 25 C 7.919046 8.924045 9.173565 8.481154 7.461419 26 C 9.048761 10.088841 10.430423 9.805616 8.779365 27 C 10.275375 11.253255 11.503385 10.835448 9.863226 28 C 10.512877 11.390704 11.470442 10.711324 9.816817 29 C 9.563067 10.378000 10.344467 9.516553 8.661262 30 C 8.235247 9.107321 9.142936 8.332711 7.410634 31 C 11.874684 12.704814 12.722650 11.944653 11.101138 32 H 5.080574 5.342144 5.606373 5.494556 5.187975 33 H 4.342710 5.493376 6.405763 6.273214 5.288767 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887315 3.922915 2.705106 37 H 7.373767 8.577657 9.255145 8.855640 7.743027 38 H 9.095145 10.202254 10.681353 10.143371 9.077822 39 H 11.158362 12.159886 12.469897 11.843480 10.861286 40 H 9.973802 10.692048 10.518501 9.628847 8.861468 41 H 7.565634 8.370741 8.294116 7.412815 6.527025 42 H 4.068832 5.030592 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490941 5.566187 4.981649 3.770207 2.428847 30 C 5.122527 4.178522 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920410 10.076460 11.420406 33 H 4.680933 5.300451 6.650919 7.248796 8.696733 34 H 3.901321 4.644150 6.322357 6.649234 8.022108 35 H 6.056277 7.133892 9.250818 8.982452 10.017721 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239165 4.873183 2.723106 2.752473 2.168672 39 H 8.187962 6.904094 5.071018 4.664931 3.412207 40 H 6.967258 6.204140 5.926430 4.637627 3.412122 41 H 4.487506 3.784270 4.076349 2.677294 2.150838 42 H 2.713227 3.906556 6.133693 5.936091 7.128256 43 H 2.765434 3.474370 5.223344 5.385116 6.698585 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561555 13.811917 14.033680 13.027219 11.697759 33 H 9.555824 10.908407 11.468516 10.769632 9.398365 34 H 9.038796 10.321398 10.698955 9.861143 8.512331 35 H 11.270759 12.297714 12.211111 11.068532 9.921842 36 H 6.274912 7.346564 7.334564 6.233377 4.932627 37 H 2.894057 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339633 9.488942 9.597129 8.568706 7.281117 43 H 7.718080 8.967557 9.323440 8.503254 7.176491 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088312 5.278541 3.877402 0.000000 35 H 13.419814 6.261020 7.391819 4.274613 0.000000 36 H 8.653610 6.856085 5.465400 4.526666 5.863208 37 H 6.619137 10.759332 7.263578 7.076423 10.179771 38 H 4.588183 12.562366 9.287610 8.956652 11.550659 39 H 2.678195 14.696067 11.626601 11.137088 13.265710 40 H 2.681361 13.367262 11.395962 10.372139 11.184369 41 H 4.606064 10.951532 8.968762 7.955424 9.059476 42 H 10.921240 4.594084 3.848875 4.532201 6.157655 43 H 10.699448 5.142673 2.790221 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633432 2.222623 0.000000 39 H 8.349004 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119620 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109264 8.516222 10.423506 8.900921 43 H 3.316839 6.057354 7.686051 9.792382 9.029884 41 42 43 41 H 0.000000 42 H 6.538407 0.000000 43 H 6.660019 1.782308 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): 0.3101731 0.0577594 0.0546124 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 2787.1697526904 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000003 0.000002 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2669 614. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.36D-09 -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 0.000000150 -0.000000052 -0.000000116 2 9 -0.000000556 0.000000224 0.000000232 3 9 -0.000000273 0.000000161 0.000000088 4 8 -0.000000118 0.000000120 -0.000000145 5 1 -0.000000153 0.000000091 -0.000000061 6 7 -0.000000471 0.000000405 -0.000000423 7 7 -0.000000460 0.000000317 -0.000000243 8 7 -0.000000327 0.000000300 -0.000000285 9 7 0.000000178 -0.000000125 0.000000059 10 7 0.000000861 -0.000000582 0.000000310 11 6 -0.000000542 0.000000397 -0.000000316 12 6 -0.000000356 0.000000318 -0.000000355 13 6 -0.000000212 0.000000184 -0.000000240 14 6 -0.000000172 0.000000144 -0.000000100 15 6 -0.000000283 0.000000110 0.000000056 16 6 -0.000000359 0.000000173 0.000000098 17 6 -0.000000488 0.000000238 0.000000205 18 6 -0.000000525 0.000000210 0.000000285 19 6 -0.000000489 0.000000200 0.000000213 20 6 -0.000000357 0.000000150 0.000000117 21 6 -0.000000048 0.000000032 -0.000000042 22 6 0.000000070 -0.000000048 0.000000006 23 6 0.000000309 -0.000000137 -0.000000066 24 6 0.000000310 -0.000000188 0.000000005 25 6 0.000000428 -0.000000270 0.000000066 26 6 0.000000565 -0.000000336 0.000000020 27 6 0.000000673 -0.000000439 0.000000088 28 6 0.000000649 -0.000000427 0.000000204 29 6 0.000000529 -0.000000349 0.000000211 30 6 0.000000419 -0.000000294 0.000000148 31 6 0.000000755 -0.000000497 0.000000303 32 1 -0.000000652 0.000000460 -0.000000309 33 1 -0.000000264 0.000000263 -0.000000404 34 1 -0.000000340 0.000000178 0.000000028 35 1 -0.000000603 0.000000220 0.000000391 36 1 -0.000000074 0.000000041 0.000000043 37 1 0.000000405 -0.000000171 -0.000000125 38 1 0.000000577 -0.000000311 -0.000000031 39 1 0.000000772 -0.000000470 0.000000086 40 1 0.000000503 -0.000000362 0.000000305 41 1 0.000000307 -0.000000231 0.000000195 42 1 -0.000000226 0.000000192 -0.000000189 43 1 -0.000000113 0.000000160 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000012 Search for a local minimum. Step number 223 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 223 Trust test= 0.00D+00 RLast= 9.15D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.21422904D-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= 8.59074050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 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 3.38794 0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61984 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 -0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 -0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 -0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18762 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00004 -0.00004 -3.08455 D80 0.05686 -0.00000 0.00000 -0.00004 -0.00004 0.05682 D81 0.06747 -0.00000 0.00000 -0.00004 -0.00004 0.06744 D82 -3.07434 -0.00000 0.00000 -0.00004 -0.00004 -3.07437 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.601494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176977 5.324019 7.730577 2 9 0 -0.344251 7.440147 1.384534 3 9 0 2.915346 10.184018 4.809389 4 8 0 2.686187 5.923224 5.016101 5 1 0 1.735412 5.738935 4.989467 6 7 0 5.236107 6.059189 1.637511 7 7 0 4.965883 8.136667 2.516513 8 7 0 4.761266 7.181201 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067843 9.174045 15.990753 11 6 0 5.245780 7.410740 1.445527 12 6 0 4.924331 5.954580 2.918370 13 6 0 4.394760 7.545821 4.820638 14 6 0 2.881729 7.326967 5.121205 15 6 0 1.988128 8.114300 4.089122 16 6 0 1.182032 7.417219 3.178971 17 6 0 0.432388 8.130330 2.249844 18 6 0 0.407828 9.530780 2.237802 19 6 0 1.238036 10.189708 3.119848 20 6 0 2.024332 9.510126 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598935 23 6 0 1.745905 5.482402 9.372284 24 6 0 1.628204 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077548 6.425054 12.172555 27 6 0 0.734508 6.900028 13.431548 28 6 0 0.573810 8.280421 13.638679 29 6 0 0.762344 9.173460 12.570023 30 6 0 1.104905 8.688513 11.315142 31 6 0 0.219767 8.774274 14.936544 32 1 0 5.470909 7.871236 0.493522 33 1 0 4.804869 5.041991 3.483007 34 1 0 1.166305 6.335710 3.134648 35 1 0 -0.299563 10.040773 1.586729 36 1 0 2.528197 8.913195 6.597673 37 1 0 1.592158 4.604221 9.982737 38 1 0 1.201821 5.356302 12.037500 39 1 0 0.591701 6.210779 14.256186 40 1 0 0.638875 10.238804 12.729919 41 1 0 1.251227 9.371927 10.487418 42 1 0 4.648193 8.594791 4.955048 43 1 0 4.966109 6.936350 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496072 4.602547 0.968838 0.000000 6 N 6.857420 5.754254 5.697453 4.235027 4.857267 7 N 6.547935 5.473942 3.695082 4.042807 4.722348 8 N 5.319719 5.520247 3.771518 2.878518 3.681245 9 N 2.616287 7.703123 4.777766 4.227816 4.255530 10 N 9.385756 14.711371 11.616469 11.772659 11.665333 11 C 7.298891 5.590441 4.943437 4.638234 5.260906 12 C 5.576997 5.684850 5.049764 3.067694 3.808563 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529973 17 C 6.399797 1.352140 4.115093 4.195606 3.862923 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717025 4.213528 2.887283 2.982585 23 C 1.704732 8.485615 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883936 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706612 10.928556 8.468974 7.352169 7.245709 27 C 6.088152 12.107270 9.480626 8.693845 8.580132 28 C 6.798244 12.317182 9.330746 9.185171 9.089408 29 C 6.343470 11.372954 8.116900 8.445528 8.379000 30 C 5.031726 10.113133 6.916578 7.058697 7.007975 31 C 8.225624 13.629197 10.574157 10.612583 10.509748 32 H 8.349447 5.898799 5.523276 5.657132 6.222071 33 H 5.002720 6.055426 5.636491 2.759667 3.489516 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131905 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131692 2.227741 3.386186 3.645649 37 H 2.435641 9.258577 7.723243 5.253964 5.122581 38 H 4.416056 10.964417 8.859379 7.198943 7.078551 39 H 6.773700 12.964057 10.508469 9.478857 9.348946 40 H 7.177346 11.726755 8.241366 9.072966 9.020300 41 H 4.984250 9.441389 5.972336 6.624800 6.607612 42 H 4.950598 6.245501 2.355763 3.315187 4.079387 43 H 3.904145 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421155 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124310 16 C 4.544873 3.908194 3.598612 5.629370 12.991935 17 C 5.266906 4.541336 4.596011 6.678352 13.789566 18 C 5.977004 4.774631 5.097618 6.925939 13.765798 19 C 5.936589 4.298352 4.645998 6.192457 12.976790 20 C 5.276626 3.572545 3.634057 5.083586 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505346 8.025895 6.844115 2.312913 7.792434 24 C 8.911350 8.073190 7.028854 1.348192 6.880465 25 C 10.334496 9.380524 8.392556 2.446184 5.404389 26 C 11.332018 10.549309 9.482366 3.731145 4.842262 27 C 12.651906 11.771653 10.750405 4.874951 3.516312 28 C 13.065180 11.958827 11.054003 5.079759 2.596639 29 C 12.216099 10.946129 10.139622 4.228817 3.520029 30 C 10.846047 9.624322 8.787640 2.840785 4.844834 31 C 14.470648 13.311249 12.437703 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044959 34 H 4.345248 4.249981 3.708039 5.831787 13.223415 35 H 6.819035 5.675829 6.109613 7.846293 14.431937 36 H 6.330982 4.816760 4.216971 2.561370 9.748714 37 H 9.221611 8.922147 7.689551 3.348689 7.728852 38 H 11.177177 10.608854 9.457304 4.089597 5.640516 39 H 13.447099 12.675269 11.606785 5.838269 3.496379 40 H 12.713979 11.289626 10.589189 4.865103 3.502314 41 H 10.255456 8.880308 8.148342 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082120 4.546574 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828360 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932898 5.035710 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392152 2.816230 19 C 5.156358 5.618334 4.455079 3.860368 2.410280 20 C 4.620653 4.715801 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876998 7.209601 5.656113 4.771184 5.907398 24 C 9.076757 7.634825 5.698005 4.821300 5.816437 25 C 10.440076 9.061154 7.016735 6.190188 7.090645 26 C 11.550536 10.032897 8.143139 7.334171 8.308104 27 C 12.817063 11.356733 9.378820 8.593872 9.504048 28 C 13.086505 11.800914 9.638316 8.875975 9.655150 29 C 12.122821 10.992621 8.711867 7.961546 8.634236 30 C 10.779094 9.621236 7.369361 6.586029 7.302408 31 C 14.461244 13.210606 11.012322 10.272372 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211946 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294537 2.917468 2.195691 2.687514 37 H 9.701003 7.926672 6.569236 5.719339 6.871109 38 H 11.522335 9.867803 8.189747 7.385171 8.449943 39 H 13.682593 12.140156 10.260369 9.483564 10.437557 40 H 12.512355 11.531964 9.160544 8.449954 8.999854 41 H 10.077624 9.080773 6.732671 5.969644 6.562228 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542373 5.719953 6.143860 5.516284 4.321196 23 C 6.512956 7.711420 8.311477 7.842807 6.713991 24 C 6.612310 7.705746 8.076699 7.444528 6.350604 25 C 7.919044 8.924041 9.173561 8.481150 7.461417 26 C 9.048750 10.088825 10.430407 9.805605 8.779360 27 C 10.275364 11.253240 11.503370 10.835437 9.863221 28 C 10.512875 11.390701 11.470438 10.711320 9.816815 29 C 9.563074 10.378009 10.344474 9.516556 8.661262 30 C 8.235255 9.107331 9.142945 8.332716 7.410636 31 C 11.874683 12.704811 12.722646 11.944649 11.101135 32 H 5.080573 5.342143 5.606371 5.494553 5.187973 33 H 4.342706 5.493371 6.405758 6.273211 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889673 4.887316 3.922916 2.705107 37 H 7.373764 8.577654 9.255142 8.855637 7.743026 38 H 9.095125 10.202228 10.681328 10.143354 9.077814 39 H 11.158346 12.159864 12.469875 11.843465 10.861278 40 H 9.973815 10.692066 10.518517 9.628856 8.861471 41 H 7.565651 8.370764 8.294138 7.412829 6.527031 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920413 10.076461 11.420407 33 H 4.680933 5.300453 6.650925 7.248800 8.696738 34 H 3.901322 4.644150 6.322355 6.649232 8.022106 35 H 6.056277 7.133890 9.250814 8.982448 10.017716 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239169 4.873185 2.723105 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967255 6.204138 5.926432 4.637627 3.412122 41 H 4.487501 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133695 5.936093 7.128256 43 H 2.765434 3.474373 5.223349 5.385121 6.698590 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561563 13.811924 14.033679 13.027211 11.697752 33 H 9.555837 10.908419 11.468520 10.769628 9.398361 34 H 9.038784 10.321388 10.698954 9.861151 8.512340 35 H 11.270740 12.297696 12.211106 11.068542 9.921853 36 H 6.274914 7.346565 7.334562 6.233373 4.932623 37 H 2.894056 4.230909 5.283691 5.316069 4.323675 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339645 9.488952 9.597128 8.568694 7.281104 43 H 7.718098 8.967573 9.323443 8.503244 7.176480 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889399 4.169563 0.000000 34 H 12.088312 5.278542 3.877398 0.000000 35 H 13.419810 6.261018 7.391814 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619139 10.759335 7.263583 7.076420 10.179767 38 H 4.588183 12.562381 9.287631 8.956632 11.550629 39 H 2.678195 14.696078 11.626617 11.137073 13.265683 40 H 2.681361 13.367249 11.395953 10.372153 11.184389 41 H 4.606064 10.951518 8.968751 7.955442 9.059502 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699451 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633437 2.222620 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552193 6.340685 4.963384 4.307750 0.000000 41 H 4.119613 4.806450 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516244 10.423522 8.900901 43 H 3.316839 6.057358 7.686082 9.792405 9.029865 41 42 43 41 H 0.000000 42 H 6.538382 0.000000 43 H 6.659994 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698259929 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000032 -0.000019 0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3245 1007. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 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 0.000000158 -0.000000071 -0.000000141 2 9 -0.000000528 0.000000248 0.000000265 3 9 -0.000000230 0.000000174 0.000000125 4 8 -0.000000195 0.000000103 -0.000000157 5 1 -0.000000075 0.000000104 -0.000000059 6 7 -0.000000491 0.000000380 -0.000000378 7 7 -0.000000439 0.000000314 -0.000000240 8 7 -0.000000359 0.000000289 -0.000000271 9 7 0.000000177 -0.000000136 0.000000041 10 7 0.000000859 -0.000000574 0.000000330 11 6 -0.000000544 0.000000431 -0.000000335 12 6 -0.000000324 0.000000293 -0.000000374 13 6 -0.000000209 0.000000177 -0.000000249 14 6 -0.000000134 0.000000130 -0.000000072 15 6 -0.000000303 0.000000160 0.000000067 16 6 -0.000000394 0.000000197 0.000000058 17 6 -0.000000488 0.000000185 0.000000181 18 6 -0.000000537 0.000000201 0.000000288 19 6 -0.000000445 0.000000188 0.000000246 20 6 -0.000000431 0.000000124 0.000000052 21 6 -0.000000057 0.000000014 -0.000000023 22 6 0.000000085 0.000000002 -0.000000025 23 6 0.000000306 -0.000000148 -0.000000048 24 6 0.000000309 -0.000000160 -0.000000029 25 6 0.000000428 -0.000000275 0.000000095 26 6 0.000000562 -0.000000335 0.000000032 27 6 0.000000678 -0.000000422 0.000000122 28 6 0.000000654 -0.000000423 0.000000213 29 6 0.000000512 -0.000000351 0.000000218 30 6 0.000000408 -0.000000282 0.000000167 31 6 0.000000763 -0.000000528 0.000000234 32 1 -0.000000652 0.000000467 -0.000000314 33 1 -0.000000264 0.000000283 -0.000000405 34 1 -0.000000336 0.000000195 0.000000042 35 1 -0.000000604 0.000000216 0.000000394 36 1 -0.000000068 0.000000037 0.000000026 37 1 0.000000400 -0.000000185 -0.000000117 38 1 0.000000586 -0.000000305 -0.000000024 39 1 0.000000780 -0.000000454 0.000000075 40 1 0.000000499 -0.000000384 0.000000302 41 1 0.000000298 -0.000000235 0.000000194 42 1 -0.000000221 0.000000184 -0.000000195 43 1 -0.000000134 0.000000177 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000011 Search for a local minimum. Step number 224 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 224 DE= -1.82D-11 DEPred=-2.60D-12 R= 6.99D+00 Trust test= 6.99D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.24239051D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001130 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39157 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 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0.00002 0.06745 D82 -3.07437 0.00000 0.00000 0.00002 0.00002 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.925340D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324019 7.730575 2 9 0 -0.344252 7.440157 1.384534 3 9 0 2.915352 10.184018 4.809390 4 8 0 2.686184 5.923225 5.016100 5 1 0 1.735408 5.738938 4.989466 6 7 0 5.236107 6.059181 1.637513 7 7 0 4.965884 8.136661 2.516512 8 7 0 4.761266 7.181196 3.467745 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067844 9.174042 15.990753 11 6 0 5.245781 7.410732 1.445527 12 6 0 4.924330 5.954574 2.918372 13 6 0 4.394759 7.545818 4.820637 14 6 0 2.881729 7.326967 5.121204 15 6 0 1.988129 8.114303 4.089122 16 6 0 1.182032 7.417225 3.178971 17 6 0 0.432388 8.130338 2.249845 18 6 0 0.407832 9.530788 2.237803 19 6 0 1.238042 10.189714 3.119849 20 6 0 2.024337 9.510129 4.007809 21 6 0 2.527477 7.837071 6.468330 22 6 0 2.183980 7.111989 7.598934 23 6 0 1.745902 5.482402 9.372283 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077567 6.425055 12.172559 27 6 0 0.734527 6.900028 13.431552 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762324 9.173458 12.570018 30 6 0 1.104885 8.688512 11.315138 31 6 0 0.219766 8.774272 14.936544 32 1 0 5.470910 7.871226 0.493522 33 1 0 4.804868 5.041986 3.483011 34 1 0 1.166301 6.335715 3.134648 35 1 0 -0.299558 10.040783 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592152 4.604221 9.982735 38 1 0 1.201858 5.356305 12.037507 39 1 0 0.591736 6.210780 14.256194 40 1 0 0.638840 10.238801 12.729911 41 1 0 1.251193 9.371925 10.487410 42 1 0 4.648195 8.594788 4.955047 43 1 0 4.966107 6.936347 5.525247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148906 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754259 5.697455 4.235026 4.857267 7 N 6.547934 5.473942 3.695084 4.042805 4.722346 8 N 5.319718 5.520249 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616470 11.772659 11.665332 11 C 7.298889 5.590443 4.943439 4.638232 5.260904 12 C 5.576995 5.684855 5.049766 3.067693 3.808563 13 C 4.280503 5.854588 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862924 18 C 7.141240 2.380008 3.650675 5.091594 4.869521 19 C 6.768705 3.615942 2.380746 4.888333 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107445 6.396317 6.323454 26 C 4.706611 10.928563 8.468973 7.352169 7.245711 27 C 6.088151 12.107277 9.480626 8.693845 8.580134 28 C 6.798244 12.317181 9.330747 9.185171 9.089407 29 C 6.343470 11.372946 8.116903 8.445528 8.378997 30 C 5.031726 10.113124 6.916580 7.058696 7.007971 31 C 8.225624 13.629195 10.574158 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657130 6.222069 33 H 5.002717 6.055433 5.636492 2.759667 3.489517 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964430 8.859377 7.198943 7.078557 39 H 6.773700 12.964068 10.508468 9.478857 9.348950 40 H 7.177346 11.726741 8.241369 9.072966 9.020295 41 H 4.984250 9.441373 5.972339 6.624800 6.607605 42 H 4.950598 6.245500 2.355762 3.315187 4.079387 43 H 3.904144 6.752721 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983341 6.055155 0.000000 10 N 15.615690 14.421156 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413096 15 C 4.558868 3.367585 2.991168 4.689112 12.124310 16 C 4.544876 3.908194 3.598614 5.629370 12.991935 17 C 5.266911 4.541336 4.596013 6.678352 13.789565 18 C 5.977010 4.774632 5.097620 6.925939 13.765797 19 C 5.936593 4.298354 4.646000 6.192457 12.976791 20 C 5.276629 3.572546 3.634059 5.083585 12.168858 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844113 2.312913 7.792434 24 C 8.911348 8.073189 7.028853 1.348192 6.880465 25 C 10.334495 9.380524 8.392555 2.446184 5.404388 26 C 11.332013 10.549306 9.482361 3.731145 4.842262 27 C 12.651901 11.771650 10.750401 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946134 10.139626 4.228818 3.520029 30 C 10.846050 9.624327 8.787644 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602573 14.044957 34 H 4.345251 4.249980 3.708040 5.831786 13.223413 35 H 6.819041 5.675831 6.109615 7.846292 14.431936 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728850 38 H 11.177168 10.608847 9.457295 4.089597 5.640516 39 H 13.447092 12.675264 11.606779 5.838269 3.496379 40 H 12.713984 11.289634 10.589196 4.865104 3.502314 41 H 10.255462 8.880317 8.148350 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015131 43 H 3.994596 3.239327 2.082120 4.546572 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828363 2.578791 1.575948 0.000000 16 C 4.418023 4.026420 3.610156 2.582516 1.401459 17 C 4.932900 5.035714 4.759309 3.858676 2.409051 18 C 5.341169 5.800969 5.148469 4.392152 2.816230 19 C 5.156361 5.618338 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576966 2.583063 3.655375 23 C 8.876996 7.209599 5.656112 4.771183 5.907398 24 C 9.076756 7.634823 5.698005 4.821300 5.816437 25 C 10.440076 9.061153 7.016734 6.190188 7.090645 26 C 11.550531 10.032891 8.143134 7.334170 8.308106 27 C 12.817060 11.356728 9.378816 8.593872 9.504050 28 C 13.086505 11.800913 9.638317 8.875975 9.655150 29 C 12.122825 10.992624 8.711871 7.961547 8.634234 30 C 10.779098 9.621239 7.369366 6.586030 7.302406 31 C 14.461245 13.210605 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211949 34 H 4.544331 3.783494 3.837949 2.805651 2.179403 35 H 6.139046 6.764568 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687514 37 H 9.701001 7.926669 6.569235 5.719339 6.871109 38 H 11.522327 9.867793 8.189737 7.385169 8.449947 39 H 13.682587 12.140148 10.260362 9.483563 10.437560 40 H 12.512362 11.531970 9.160551 8.449956 8.999850 41 H 10.077632 9.080779 6.732681 5.969645 6.562223 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711420 8.311478 7.842807 6.713991 24 C 6.612310 7.705746 8.076699 7.444528 6.350605 25 C 7.919044 8.924041 9.173561 8.481150 7.461418 26 C 9.048754 10.088831 10.430412 9.805609 8.779362 27 C 10.275368 11.253245 11.503375 10.835441 9.863223 28 C 10.512875 11.390701 11.470437 10.711320 9.816815 29 C 9.563069 10.378003 10.344468 9.516553 8.661261 30 C 8.235250 9.107324 9.142938 8.332712 7.410634 31 C 11.874682 12.704810 12.722646 11.944649 11.101136 32 H 5.080574 5.342145 5.606373 5.494556 5.187975 33 H 4.342711 5.493377 6.405764 6.273215 5.288768 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967067 4.889672 4.887314 3.922915 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095134 10.202239 10.681339 10.143361 9.077818 39 H 11.158353 12.159873 12.469883 11.843471 10.861281 40 H 9.973807 10.692055 10.518507 9.628850 8.861469 41 H 7.565641 8.370751 8.294125 7.412820 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076461 11.420407 33 H 4.680933 5.300452 6.650922 7.248798 8.696735 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250814 8.982448 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239167 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936093 7.128257 43 H 2.765434 3.474372 5.223347 5.385119 6.698588 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561560 13.811921 14.033680 13.027216 11.697756 33 H 9.555831 10.908413 11.468518 10.769630 9.398363 34 H 9.038788 10.321391 10.698953 9.861146 8.512335 35 H 11.270746 12.297702 12.211105 11.068534 9.921845 36 H 6.274913 7.346565 7.334563 6.233375 4.932625 37 H 2.894056 4.230909 5.283690 5.316067 4.323673 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339640 9.488948 9.597130 8.568701 7.281111 43 H 7.718090 8.967566 9.323442 8.503250 7.176486 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088310 5.278541 3.877403 0.000000 35 H 13.419809 6.261021 7.391820 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526667 5.863208 37 H 6.619138 10.759333 7.263580 7.076420 10.179767 38 H 4.588183 12.562374 9.287620 8.956641 11.550641 39 H 2.678195 14.696073 11.626609 11.137079 13.265693 40 H 2.681361 13.367256 11.395957 10.372144 11.184376 41 H 4.606064 10.951526 8.968756 7.955432 9.059486 42 H 10.921240 4.594084 3.848875 4.532202 6.157656 43 H 10.699450 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552196 6.340684 4.963384 4.307750 0.000000 41 H 4.119616 4.806448 4.304700 4.963008 2.480980 42 H 2.700737 7.109266 8.516235 10.423516 8.900911 43 H 3.316838 6.057357 7.686067 9.792395 9.029874 41 42 43 41 H 0.000000 42 H 6.538395 0.000000 43 H 6.660007 1.782308 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): 0.3101730 0.0577594 0.0546124 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 2787.1697612478 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000016 0.000009 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2503 1748. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 4 cycles NFock= 4 Conv=0.56D-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 0.000000147 0.000000022 -0.000000118 2 9 -0.000000583 0.000000206 0.000000203 3 9 -0.000000338 0.000000110 0.000000030 4 8 -0.000000133 0.000000142 -0.000000140 5 1 -0.000000145 0.000000089 -0.000000062 6 7 -0.000000480 0.000000446 -0.000000389 7 7 -0.000000464 0.000000360 -0.000000261 8 7 -0.000000322 0.000000261 -0.000000260 9 7 0.000000199 0.000000007 -0.000000037 10 7 0.000000866 -0.000000592 0.000000284 11 6 -0.000000533 0.000000334 -0.000000327 12 6 -0.000000351 0.000000311 -0.000000400 13 6 -0.000000225 0.000000203 -0.000000196 14 6 -0.000000210 0.000000145 -0.000000066 15 6 -0.000000326 0.000000191 -0.000000003 16 6 -0.000000300 0.000000180 0.000000169 17 6 -0.000000468 0.000000216 0.000000230 18 6 -0.000000516 0.000000273 0.000000289 19 6 -0.000000445 0.000000122 0.000000261 20 6 -0.000000317 0.000000146 0.000000151 21 6 -0.000000043 0.000000046 -0.000000041 22 6 0.000000112 -0.000000096 -0.000000137 23 6 0.000000328 -0.000000210 -0.000000122 24 6 0.000000288 -0.000000272 0.000000128 25 6 0.000000424 -0.000000240 0.000000066 26 6 0.000000549 -0.000000352 0.000000095 27 6 0.000000660 -0.000000370 0.000000108 28 6 0.000000652 -0.000000433 0.000000186 29 6 0.000000518 -0.000000383 0.000000275 30 6 0.000000402 -0.000000238 0.000000188 31 6 0.000000769 -0.000000508 0.000000269 32 1 -0.000000654 0.000000462 -0.000000300 33 1 -0.000000264 0.000000278 -0.000000409 34 1 -0.000000343 0.000000183 0.000000018 35 1 -0.000000615 0.000000225 0.000000377 36 1 -0.000000072 0.000000006 0.000000048 37 1 0.000000394 -0.000000211 -0.000000087 38 1 0.000000579 -0.000000342 -0.000000041 39 1 0.000000773 -0.000000468 0.000000074 40 1 0.000000508 -0.000000374 0.000000298 41 1 0.000000314 -0.000000215 0.000000172 42 1 -0.000000229 0.000000178 -0.000000194 43 1 -0.000000106 0.000000162 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000022 Search for a local minimum. Step number 225 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 225 Trust test= 0.00D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.72641035D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002764 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 -0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 -0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39157 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 -0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 -0.00000 0.12343 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87743 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 -0.00000 0.00000 -0.00000 -0.00000 3.05657 D55 0.05696 -0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 0.00000 0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05541 0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D63 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00004 -0.00004 -3.08458 D80 0.05684 -0.00000 0.00000 -0.00004 -0.00004 0.05680 D81 0.06745 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-0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.821575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176984 5.324019 7.730578 2 9 0 -0.344253 7.440133 1.384537 3 9 0 2.915337 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738931 4.989469 6 7 0 5.236110 6.059198 1.637508 7 7 0 4.965880 8.136675 2.516511 8 7 0 4.761267 7.181207 3.467743 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174048 15.990752 11 6 0 5.245779 7.410749 1.445525 12 6 0 4.924335 5.954588 2.918368 13 6 0 4.394760 7.545827 4.820637 14 6 0 2.881731 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417212 3.178973 17 6 0 0.432384 8.130320 2.249846 18 6 0 0.407819 9.530770 2.237803 19 6 0 1.238026 10.189701 3.119848 20 6 0 2.024325 9.510122 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183984 7.111988 7.598935 23 6 0 1.745910 5.482401 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077519 6.425052 12.172549 27 6 0 0.734479 6.900027 13.431541 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762373 9.173463 12.570029 30 6 0 1.104933 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871245 0.493521 33 1 0 4.804876 5.041998 3.483005 34 1 0 1.166309 6.335702 3.134651 35 1 0 -0.299574 10.040760 1.586730 36 1 0 2.528196 8.913195 6.597673 37 1 0 1.592167 4.604220 9.982739 38 1 0 1.201767 5.356298 12.037488 39 1 0 0.591649 6.210776 14.256174 40 1 0 0.638926 10.238809 12.729930 41 1 0 1.251277 9.371931 10.487429 42 1 0 4.648191 8.594797 4.955047 43 1 0 4.966112 6.936358 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496072 4.602546 0.968838 0.000000 6 N 6.857422 5.754252 5.697451 4.235027 4.857267 7 N 6.547937 5.473943 3.695081 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255529 10 N 9.385757 14.711369 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943435 4.638235 5.260906 12 C 5.576999 5.684848 5.049763 3.067694 3.808563 13 C 4.280505 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399795 1.352140 4.115092 4.195605 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107444 6.396317 6.323454 26 C 4.706612 10.928542 8.468975 7.352169 7.245704 27 C 6.088152 12.107258 9.480626 8.693845 8.580129 28 C 6.798245 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372963 8.116897 8.445528 8.379004 30 C 5.031726 10.113142 6.916575 7.058697 7.007980 31 C 8.225625 13.629194 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222072 33 H 5.002723 6.055423 5.636490 2.759666 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386185 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964394 8.859382 7.198944 7.078543 39 H 6.773701 12.964038 10.508471 9.478857 9.348940 40 H 7.177346 11.726771 8.241361 9.072966 9.020306 41 H 4.984250 9.441409 5.972331 6.624800 6.607620 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904148 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689112 12.124308 16 C 4.544871 3.908195 3.598612 5.629369 12.991934 17 C 5.266904 4.541336 4.596010 6.678351 13.789564 18 C 5.977002 4.774631 5.097617 6.925938 13.765795 19 C 5.936587 4.298352 4.645997 6.192456 12.976787 20 C 5.276624 3.572544 3.634056 5.083585 12.168856 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025896 6.844117 2.312913 7.792436 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332026 10.549316 9.482374 3.731146 4.842262 27 C 12.651912 11.771658 10.750412 4.874951 3.516312 28 C 13.065181 11.958827 11.054003 5.079759 2.596639 29 C 12.216095 10.946123 10.139617 4.228816 3.520029 30 C 10.846043 9.624316 8.787635 2.840784 4.844834 31 C 14.470649 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602576 14.044962 34 H 4.345247 4.249981 3.708039 5.831786 13.223414 35 H 6.819033 5.675829 6.109612 7.846291 14.431934 36 H 6.330981 4.816759 4.216971 2.561369 9.748713 37 H 9.221613 8.922148 7.689553 3.348689 7.728854 38 H 11.177190 10.608867 9.457318 4.089599 5.640515 39 H 13.447108 12.675278 11.606795 5.838270 3.496379 40 H 12.713971 11.289616 10.589179 4.865102 3.502314 41 H 10.255447 8.880296 8.148330 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082120 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341165 5.800962 5.148469 4.392152 2.816230 19 C 5.156357 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821301 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550542 10.032905 8.143147 7.334172 8.308100 27 C 12.817069 11.356740 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655149 29 C 12.122816 10.992617 8.711861 7.961545 8.634238 30 C 10.779089 9.621232 7.369354 6.586027 7.302411 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868207 3.406357 4.211944 34 H 4.544331 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569237 5.719339 6.871108 38 H 11.522347 9.867817 8.189761 7.385174 8.449937 39 H 13.682602 12.140167 10.260380 9.483566 10.437551 40 H 12.512346 11.531956 9.160533 8.449952 8.999858 41 H 10.077614 9.080763 6.732658 5.969641 6.562234 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311475 7.842805 6.713990 24 C 6.612308 7.705744 8.076697 7.444526 6.350603 25 C 7.919042 8.924039 9.173559 8.481148 7.461416 26 C 9.048741 10.088814 10.430396 9.805597 8.779356 27 C 10.275356 11.253230 11.503360 10.835430 9.863217 28 C 10.512874 11.390699 11.470435 10.711317 9.816813 29 C 9.563078 10.378015 10.344480 9.516559 8.661263 30 C 8.235260 9.107338 9.142951 8.332720 7.410637 31 C 11.874681 12.704809 12.722643 11.944646 11.101133 32 H 5.080574 5.342143 5.606370 5.494552 5.187972 33 H 4.342703 5.493368 6.405756 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855636 7.743025 38 H 9.095112 10.202210 10.681311 10.143343 9.077809 39 H 11.158335 12.159849 12.469860 11.843454 10.861273 40 H 9.973823 10.692078 10.518529 9.628863 8.861474 41 H 7.565663 8.370780 8.294154 7.412839 6.527035 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819460 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770208 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248803 8.696741 34 H 3.901322 4.644149 6.322353 6.649231 8.022105 35 H 6.056277 7.133889 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752475 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223352 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027206 11.697747 33 H 9.555846 10.908427 11.468523 10.769625 9.398358 34 H 9.038776 10.321381 10.698953 9.861157 8.512346 35 H 11.270727 12.297683 12.211103 11.068549 9.921861 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894057 4.230910 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339654 9.488959 9.597128 8.568686 7.281095 43 H 7.718111 8.967584 9.323445 8.503237 7.176472 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088311 5.278543 3.877395 0.000000 35 H 13.419806 6.261017 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863210 37 H 6.619141 10.759337 7.263586 7.076418 10.179764 38 H 4.588183 12.562392 9.287646 8.956618 11.550608 39 H 2.678195 14.696086 11.626629 11.137061 13.265665 40 H 2.681361 13.367240 11.395946 10.372162 11.184404 41 H 4.606064 10.951508 8.968742 7.955454 9.059520 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699452 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516261 10.423534 8.900887 43 H 3.316839 6.057361 7.686104 9.792422 9.029851 41 42 43 41 H 0.000000 42 H 6.538365 0.000000 43 H 6.659976 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698749556 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000039 -0.000022 0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2680 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 0.000000167 -0.000000113 -0.000000173 2 9 -0.000000514 0.000000262 0.000000281 3 9 -0.000000253 0.000000150 0.000000108 4 8 -0.000000201 0.000000078 -0.000000160 5 1 -0.000000063 0.000000110 -0.000000057 6 7 -0.000000490 0.000000309 -0.000000349 7 7 -0.000000438 0.000000320 -0.000000243 8 7 -0.000000355 0.000000262 -0.000000310 9 7 0.000000166 -0.000000211 0.000000094 10 7 0.000000850 -0.000000560 0.000000364 11 6 -0.000000554 0.000000505 -0.000000319 12 6 -0.000000327 0.000000286 -0.000000359 13 6 -0.000000190 0.000000179 -0.000000246 14 6 -0.000000123 0.000000114 -0.000000057 15 6 -0.000000279 0.000000209 0.000000089 16 6 -0.000000434 0.000000183 0.000000014 17 6 -0.000000513 0.000000119 0.000000151 18 6 -0.000000550 0.000000182 0.000000269 19 6 -0.000000393 0.000000238 0.000000303 20 6 -0.000000411 0.000000158 0.000000060 21 6 -0.000000069 0.000000023 0.000000009 22 6 0.000000068 0.000000020 0.000000046 23 6 0.000000297 -0.000000101 -0.000000030 24 6 0.000000315 -0.000000065 -0.000000090 25 6 0.000000431 -0.000000277 0.000000092 26 6 0.000000572 -0.000000323 -0.000000004 27 6 0.000000684 -0.000000430 0.000000123 28 6 0.000000651 -0.000000413 0.000000221 29 6 0.000000511 -0.000000353 0.000000194 30 6 0.000000410 -0.000000305 0.000000158 31 6 0.000000774 -0.000000546 0.000000191 32 1 -0.000000647 0.000000471 -0.000000335 33 1 -0.000000263 0.000000296 -0.000000412 34 1 -0.000000338 0.000000189 0.000000044 35 1 -0.000000620 0.000000225 0.000000380 36 1 -0.000000068 0.000000027 0.000000016 37 1 0.000000402 -0.000000185 -0.000000120 38 1 0.000000591 -0.000000295 -0.000000022 39 1 0.000000785 -0.000000454 0.000000075 40 1 0.000000495 -0.000000391 0.000000300 41 1 0.000000289 -0.000000254 0.000000211 42 1 -0.000000223 0.000000179 -0.000000196 43 1 -0.000000144 0.000000181 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000850 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000024 Search for a local minimum. Step number 226 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 226 DE= -1.46D-11 DEPred=-3.82D-12 R= 3.81D+00 Trust test= 3.81D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-6.78970789D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003491 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 -0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 -0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 -0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 -0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08458 0.00000 0.00000 0.00005 0.00005 -3.08452 D80 0.05680 0.00000 0.00000 0.00005 0.00005 0.05685 D81 0.06741 0.00000 0.00000 0.00006 0.00006 0.06747 D82 -3.07440 0.00000 0.00000 0.00006 0.00006 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.080973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324020 7.730575 2 9 0 -0.344254 7.440164 1.384534 3 9 0 2.915357 10.184018 4.809391 4 8 0 2.686181 5.923226 5.016099 5 1 0 1.735405 5.738940 4.989466 6 7 0 5.236107 6.059176 1.637514 7 7 0 4.965884 8.136656 2.516511 8 7 0 4.761266 7.181192 3.467745 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410726 1.445527 12 6 0 4.924330 5.954570 2.918374 13 6 0 4.394759 7.545816 4.820637 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417228 3.178971 17 6 0 0.432389 8.130343 2.249845 18 6 0 0.407835 9.530794 2.237804 19 6 0 1.238047 10.189717 3.119850 20 6 0 2.024340 9.510131 4.007810 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183979 7.111990 7.598933 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077580 6.425056 12.172562 27 6 0 0.734540 6.900029 13.431555 28 6 0 0.573809 8.280419 13.638678 29 6 0 0.762311 9.173457 12.570015 30 6 0 1.104873 8.688511 11.315135 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871220 0.493522 33 1 0 4.804867 5.041983 3.483013 34 1 0 1.166298 6.335719 3.134648 35 1 0 -0.299554 10.040790 1.586732 36 1 0 2.528201 8.913195 6.597672 37 1 0 1.592149 4.604222 9.982734 38 1 0 1.201882 5.356306 12.037512 39 1 0 0.591758 6.210781 14.256198 40 1 0 0.638817 10.238799 12.729906 41 1 0 1.251171 9.371923 10.487405 42 1 0 4.648197 8.594786 4.955046 43 1 0 4.966106 6.936345 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754263 5.697456 4.235025 4.857267 7 N 6.547932 5.473941 3.695085 4.042803 4.722345 8 N 5.319716 5.520250 3.771519 2.878516 3.681244 9 N 2.616288 7.703121 4.777766 4.227816 4.255529 10 N 9.385756 14.711368 11.616471 11.772659 11.665331 11 C 7.298887 5.590445 4.943440 4.638231 5.260904 12 C 5.576993 5.684859 5.049767 3.067693 3.808564 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768705 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012792 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928567 8.468973 7.352169 7.245713 27 C 6.088151 12.107280 9.480625 8.693845 8.580135 28 C 6.798244 12.317180 9.330748 9.185171 9.089406 29 C 6.343470 11.372940 8.116904 8.445527 8.378995 30 C 5.031726 10.113118 6.916582 7.058696 7.007969 31 C 8.225624 13.629194 10.574159 10.612582 10.509746 32 H 8.349443 5.898800 5.523280 5.657128 6.222068 33 H 5.002715 6.055438 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964439 8.859375 7.198943 7.078560 39 H 6.773700 12.964075 10.508468 9.478858 9.348952 40 H 7.177345 11.726732 8.241371 9.072965 9.020291 41 H 4.984249 9.441363 5.972341 6.624799 6.607601 42 H 4.950598 6.245500 2.355761 3.315187 4.079386 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367585 2.991169 4.689112 12.124309 16 C 4.544879 3.908194 3.598615 5.629369 12.991934 17 C 5.266915 4.541336 4.596014 6.678351 13.789564 18 C 5.977013 4.774632 5.097621 6.925939 13.765797 19 C 5.936596 4.298354 4.646001 6.192456 12.976791 20 C 5.276631 3.572546 3.634059 5.083585 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883872 4.869693 1.343314 8.930028 23 C 8.505342 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332009 10.549303 9.482358 3.731144 4.842262 27 C 12.651898 11.771648 10.750399 4.874951 3.516312 28 C 13.065178 11.958829 11.054003 5.079760 2.596639 29 C 12.216103 10.946137 10.139629 4.228818 3.520029 30 C 10.846052 9.624330 8.787647 2.840786 4.844833 31 C 14.470647 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345253 4.249979 3.708041 5.831785 13.223412 35 H 6.819045 5.675831 6.109616 7.846291 14.431935 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922145 7.689548 3.348689 7.728850 38 H 11.177162 10.608841 9.457289 4.089596 5.640516 39 H 13.447087 12.675261 11.606774 5.838268 3.496379 40 H 12.713988 11.289639 10.589200 4.865104 3.502314 41 H 10.255466 8.880323 8.148355 2.475503 5.662667 42 H 4.216749 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610157 2.582516 1.401459 17 C 4.932902 5.035718 4.759310 3.858676 2.409051 18 C 5.341171 5.800972 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715806 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656112 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816437 25 C 10.440075 9.061151 7.016734 6.190188 7.090645 26 C 11.550529 10.032887 8.143130 7.334169 8.308108 27 C 12.817057 11.356725 9.378814 8.593871 9.504051 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122828 10.992625 8.711874 7.961548 8.634233 30 C 10.779100 9.621241 7.369369 6.586030 7.302404 31 C 14.461246 13.210604 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544331 3.783497 3.837950 2.805651 2.179403 35 H 6.139048 6.764572 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926667 6.569235 5.719339 6.871109 38 H 11.522322 9.867787 8.189731 7.385168 8.449949 39 H 13.682583 12.140143 10.260358 9.483563 10.437562 40 H 12.512367 11.531973 9.160556 8.449957 8.999848 41 H 10.077637 9.080784 6.732687 5.969646 6.562220 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290674 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076699 7.444529 6.350605 25 C 7.919043 8.924041 9.173561 8.481151 7.461418 26 C 9.048757 10.088835 10.430416 9.805611 8.779363 27 C 10.275370 11.253248 11.503379 10.835443 9.863224 28 C 10.512874 11.390700 11.470437 10.711320 9.816815 29 C 9.563065 10.377998 10.344464 9.516551 8.661260 30 C 8.235246 9.107319 9.142934 8.332710 7.410633 31 C 11.874681 12.704810 12.722645 11.944649 11.101136 32 H 5.080574 5.342146 5.606375 5.494558 5.187976 33 H 4.342715 5.493381 6.405768 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095139 10.202246 10.681345 10.143366 9.077820 39 H 11.158356 12.159879 12.469889 11.843474 10.861283 40 H 9.973801 10.692048 10.518500 9.628846 8.861467 41 H 7.565635 8.370742 8.294117 7.412815 6.527025 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478336 5.719133 6.190015 5.501708 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650920 7.248796 8.696734 34 H 3.901320 4.644149 6.322355 6.649231 8.022105 35 H 6.056276 7.133889 9.250815 8.982448 10.017716 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133696 5.936093 7.128258 43 H 2.765433 3.474371 5.223346 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033681 13.027219 11.697759 33 H 9.555826 10.908408 11.468516 10.769630 9.398364 34 H 9.038791 10.321393 10.698951 9.861142 8.512330 35 H 11.270751 12.297705 12.211105 11.068529 9.921839 36 H 6.274913 7.346564 7.334563 6.233377 4.932626 37 H 2.894057 4.230908 5.283689 5.316066 4.323673 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339638 9.488946 9.597131 8.568706 7.281116 43 H 7.718085 8.967561 9.323442 8.503253 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088309 5.278541 3.877408 0.000000 35 H 13.419808 6.261023 7.391825 4.274613 0.000000 36 H 8.653610 6.856085 5.465400 4.526666 5.863207 37 H 6.619137 10.759332 7.263578 7.076420 10.179768 38 H 4.588183 12.562369 9.287613 8.956646 11.550649 39 H 2.678195 14.696069 11.626603 11.137082 13.265700 40 H 2.681361 13.367261 11.395960 10.372138 11.184368 41 H 4.606064 10.951531 8.968759 7.955425 9.059477 42 H 10.921242 4.594084 3.848874 4.532201 6.157655 43 H 10.699450 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222623 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516229 10.423512 8.900919 43 H 3.316838 6.057356 7.686058 9.792388 9.029880 41 42 43 41 H 0.000000 42 H 6.538403 0.000000 43 H 6.660014 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697384121 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000049 0.000028 -0.000016 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1792 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1723 221. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.51D-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 0.000000150 -0.000000011 -0.000000134 2 9 -0.000000576 0.000000211 0.000000212 3 9 -0.000000308 0.000000153 0.000000052 4 8 -0.000000044 0.000000173 -0.000000130 5 1 -0.000000241 0.000000071 -0.000000067 6 7 -0.000000451 0.000000440 -0.000000500 7 7 -0.000000489 0.000000283 -0.000000222 8 7 -0.000000301 0.000000330 -0.000000291 9 7 0.000000200 -0.000000097 -0.000000031 10 7 0.000000865 -0.000000597 0.000000272 11 6 -0.000000532 0.000000352 -0.000000299 12 6 -0.000000390 0.000000380 -0.000000314 13 6 -0.000000206 0.000000193 -0.000000229 14 6 -0.000000220 0.000000154 -0.000000117 15 6 -0.000000318 0.000000046 0.000000002 16 6 -0.000000305 0.000000179 0.000000155 17 6 -0.000000439 0.000000354 0.000000271 18 6 -0.000000500 0.000000219 0.000000320 19 6 -0.000000576 0.000000116 0.000000118 20 6 -0.000000296 0.000000162 0.000000181 21 6 -0.000000038 0.000000033 -0.000000043 22 6 0.000000078 -0.000000033 -0.000000019 23 6 0.000000316 -0.000000208 -0.000000089 24 6 0.000000319 -0.000000175 0.000000050 25 6 0.000000422 -0.000000244 0.000000055 26 6 0.000000551 -0.000000334 0.000000088 27 6 0.000000657 -0.000000376 0.000000092 28 6 0.000000646 -0.000000436 0.000000191 29 6 0.000000527 -0.000000387 0.000000271 30 6 0.000000408 -0.000000263 0.000000166 31 6 0.000000773 -0.000000494 0.000000293 32 1 -0.000000651 0.000000450 -0.000000305 33 1 -0.000000266 0.000000233 -0.000000402 34 1 -0.000000340 0.000000171 0.000000012 35 1 -0.000000581 0.000000214 0.000000400 36 1 -0.000000078 0.000000023 0.000000060 37 1 0.000000396 -0.000000216 -0.000000094 38 1 0.000000573 -0.000000350 -0.000000039 39 1 0.000000770 -0.000000476 0.000000084 40 1 0.000000507 -0.000000359 0.000000303 41 1 0.000000316 -0.000000219 0.000000183 42 1 -0.000000235 0.000000187 -0.000000183 43 1 -0.000000091 0.000000144 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000027 Search for a local minimum. Step number 227 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 227 DE= 1.05D-11 DEPred=-6.08D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-9.30769752D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004235 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 -0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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0.00000 0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00001 -0.00001 0.00509 D79 -3.08452 -0.00000 0.00000 -0.00007 -0.00007 -3.08459 D80 0.05685 -0.00000 0.00000 -0.00006 -0.00006 0.05679 D81 0.06747 -0.00000 0.00000 -0.00007 -0.00007 0.06740 D82 -3.07434 -0.00000 0.00000 -0.00007 -0.00007 -3.07441 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00001 0.00001 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.875853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176986 5.324018 7.730579 2 9 0 -0.344253 7.440127 1.384539 3 9 0 2.915334 10.184018 4.809388 4 8 0 2.686197 5.923223 5.016103 5 1 0 1.735423 5.738929 4.989470 6 7 0 5.236110 6.059203 1.637506 7 7 0 4.965879 8.136679 2.516511 8 7 0 4.761267 7.181211 3.467742 9 7 0 1.865145 7.709361 8.759099 10 7 0 -0.067844 9.174049 15.990751 11 6 0 5.245777 7.410754 1.445524 12 6 0 4.924336 5.954591 2.918366 13 6 0 4.394761 7.545828 4.820636 14 6 0 2.881733 7.326967 5.121206 15 6 0 1.988126 8.114294 4.089124 16 6 0 1.182033 7.417209 3.178974 17 6 0 0.432383 8.130315 2.249848 18 6 0 0.407816 9.530765 2.237804 19 6 0 1.238022 10.189698 3.119848 20 6 0 2.024323 9.510120 4.007809 21 6 0 2.527480 7.837070 6.468331 22 6 0 2.183986 7.111988 7.598936 23 6 0 1.745912 5.482401 9.372286 24 6 0 1.628207 6.826044 9.749671 25 6 0 1.266182 7.309284 11.096832 26 6 0 1.077505 6.425052 12.172546 27 6 0 0.734465 6.900026 13.431538 28 6 0 0.573809 8.280424 13.638678 29 6 0 0.762385 9.173465 12.570031 30 6 0 1.104946 8.688516 11.315151 31 6 0 0.219766 8.774277 14.936543 32 1 0 5.470903 7.871252 0.493520 33 1 0 4.804879 5.042001 3.483002 34 1 0 1.166311 6.335699 3.134652 35 1 0 -0.299579 10.040753 1.586732 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592170 4.604219 9.982740 38 1 0 1.201743 5.356296 12.037483 39 1 0 0.591625 6.210775 14.256169 40 1 0 0.638948 10.238812 12.729934 41 1 0 1.251300 9.371932 10.487434 42 1 0 4.648190 8.594799 4.955047 43 1 0 4.966114 6.936360 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466574 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602546 0.968838 0.000000 6 N 6.857425 5.754250 5.697450 4.235028 4.857268 7 N 6.547938 5.473943 3.695080 4.042808 4.722349 8 N 5.319723 5.520246 3.771516 2.878519 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616466 11.772659 11.665333 11 C 7.298895 5.590440 4.943434 4.638236 5.260907 12 C 5.577002 5.684846 5.049762 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115092 4.195605 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768702 3.615941 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485610 6.655283 4.478257 4.390329 24 C 2.575649 8.616445 6.110571 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928535 8.468975 7.352169 7.245702 27 C 6.088152 12.107252 9.480626 8.693845 8.580127 28 C 6.798245 12.317178 9.330744 9.185171 9.089408 29 C 6.343471 11.372966 8.116896 8.445528 8.379006 30 C 5.031727 10.113146 6.916574 7.058697 7.007982 31 C 8.225625 13.629193 10.574154 10.612583 10.509748 32 H 8.349450 5.898798 5.523272 5.657134 6.222072 33 H 5.002725 6.055420 5.636489 2.759667 3.489515 34 H 4.813264 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554305 6.134289 5.850260 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416058 10.964383 8.859383 7.198944 7.078539 39 H 6.773701 12.964029 10.508471 9.478857 9.348937 40 H 7.177346 11.726778 8.241359 9.072966 9.020309 41 H 4.984250 9.441417 5.972328 6.624801 6.607624 42 H 4.950600 6.245502 2.355764 3.315187 4.079387 43 H 3.904150 6.752720 3.907100 2.546309 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615692 14.421153 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822904 14.358761 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558863 3.367585 2.991166 4.689111 12.124307 16 C 4.544870 3.908195 3.598611 5.629369 12.991933 17 C 5.266902 4.541336 4.596010 6.678350 13.789562 18 C 5.977000 4.774630 5.097616 6.925937 13.765793 19 C 5.936585 4.298351 4.645997 6.192455 12.976785 20 C 5.276622 3.572543 3.634055 5.083584 12.168854 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505351 8.025898 6.844119 2.312913 7.792436 24 C 8.911354 8.073191 7.028857 1.348192 6.880465 25 C 10.334499 9.380525 8.392558 2.446184 5.404389 26 C 11.332030 10.549319 9.482378 3.731146 4.842262 27 C 12.651916 11.771661 10.750415 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216093 10.946120 10.139615 4.228816 3.520029 30 C 10.846042 9.624313 8.787632 2.840784 4.844833 31 C 14.470650 13.311248 12.437704 6.480905 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602578 14.044964 34 H 4.345245 4.249982 3.708038 5.831786 13.223413 35 H 6.819030 5.675829 6.109611 7.846290 14.431931 36 H 6.330981 4.816758 4.216970 2.561369 9.748712 37 H 9.221616 8.922150 7.689555 3.348689 7.728854 38 H 11.177197 10.608872 9.457325 4.089600 5.640515 39 H 13.447114 12.675282 11.606800 5.838270 3.496379 40 H 12.713968 11.289610 10.589175 4.865101 3.502314 41 H 10.255443 8.880291 8.148325 2.475498 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015127 43 H 3.994597 3.239327 2.082121 4.546577 11.826869 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371083 3.302748 1.558043 0.000000 15 C 4.253925 3.828357 2.578790 1.575948 0.000000 16 C 4.418021 4.026412 3.610155 2.582516 1.401459 17 C 4.932896 5.035705 4.759309 3.858676 2.409051 18 C 5.341163 5.800960 5.148469 4.392152 2.816230 19 C 5.156355 5.618330 4.455079 3.860368 2.410280 20 C 4.620651 4.715798 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455277 22 C 6.879557 5.545883 3.576967 2.583063 3.655375 23 C 8.877002 7.209606 5.656116 4.771184 5.907396 24 C 9.076759 7.634829 5.698008 4.821301 5.816436 25 C 10.440078 9.061158 7.016737 6.190188 7.090643 26 C 11.550545 10.032910 8.143151 7.334173 8.308098 27 C 12.817071 11.356745 9.378830 8.593874 9.504042 28 C 13.086505 11.800918 9.638317 8.875974 9.655148 29 C 12.122814 10.992616 8.711858 7.961544 8.634238 30 C 10.779086 9.621231 7.369352 6.586027 7.302411 31 C 14.461244 13.210608 11.012322 10.272372 11.010412 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211943 34 H 4.544330 3.783487 3.837948 2.805651 2.179403 35 H 6.139040 6.764559 6.222509 5.475206 3.899590 36 H 6.015580 5.294536 2.917467 2.195691 2.687515 37 H 9.701007 7.926677 6.569238 5.719339 6.871107 38 H 11.522353 9.867824 8.189768 7.385175 8.449933 39 H 13.682606 12.140172 10.260385 9.483566 10.437548 40 H 12.512342 11.531953 9.160529 8.449951 8.999859 41 H 10.077609 9.080760 6.732652 5.969640 6.562236 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542371 5.719952 6.143859 5.516282 4.321195 23 C 6.512953 7.711416 8.311473 7.842803 6.713989 24 C 6.612307 7.705742 8.076695 7.444525 6.350603 25 C 7.919041 8.924037 9.173557 8.481146 7.461415 26 C 9.048737 10.088808 10.430390 9.805593 8.779353 27 C 10.275353 11.253225 11.503355 10.835426 9.863214 28 C 10.512873 11.390697 11.470433 10.711315 9.816811 29 C 9.563080 10.378018 10.344482 9.516560 8.661263 30 C 8.235263 9.107341 9.142954 8.332721 7.410637 31 C 11.874680 12.704807 12.722641 11.944644 11.101131 32 H 5.080573 5.342142 5.606368 5.494550 5.187970 33 H 4.342701 5.493366 6.405753 6.273207 5.288762 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967069 4.889674 4.887317 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855634 7.743024 38 H 9.095106 10.202201 10.681303 10.143338 9.077806 39 H 11.158330 12.159841 12.469852 11.843449 10.861270 40 H 9.973827 10.692083 10.518533 9.628865 8.861474 41 H 7.565668 8.370786 8.294160 7.412842 6.527036 42 H 4.068833 5.030594 5.122521 4.188186 2.935942 43 H 4.478333 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234965 4.283848 2.807752 29 C 6.490936 5.566185 4.981651 3.770208 2.428847 30 C 5.122522 4.178519 3.803254 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660576 7.865574 9.920416 10.076463 11.420408 33 H 4.680934 5.300456 6.650931 7.248805 8.696743 34 H 3.901322 4.644149 6.322352 6.649230 8.022104 35 H 6.056277 7.133888 9.250809 8.982443 10.017711 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943611 38 H 6.239173 4.873188 2.723105 2.752475 2.168672 39 H 8.187966 6.904097 5.071018 4.664931 3.412207 40 H 6.967251 6.204136 5.926433 4.637627 3.412122 41 H 4.487497 3.784266 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128258 43 H 2.765435 3.474375 5.223355 5.385126 6.698595 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561572 13.811931 14.033679 13.027203 11.697744 33 H 9.555852 10.908432 11.468525 10.769625 9.398358 34 H 9.038772 10.321377 10.698952 9.861159 8.512349 35 H 11.270720 12.297677 12.211100 11.068551 9.921863 36 H 6.274916 7.346566 7.334561 6.233369 4.932618 37 H 2.894056 4.230910 5.283694 5.316072 4.323678 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879146 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339658 9.488962 9.597128 8.568682 7.281091 43 H 7.718118 8.967590 9.323447 8.503235 7.176469 31 32 33 34 35 31 C 0.000000 32 H 15.394506 0.000000 33 H 12.889404 4.169563 0.000000 34 H 12.088310 5.278543 3.877393 0.000000 35 H 13.419804 6.261015 7.391809 4.274613 0.000000 36 H 8.653606 6.856081 5.465399 4.526669 5.863210 37 H 6.619142 10.759339 7.263590 7.076418 10.179762 38 H 4.588183 12.562398 9.287654 8.956612 11.550598 39 H 2.678195 14.696090 11.626636 11.137056 13.265655 40 H 2.681361 13.367235 11.395945 10.372167 11.184410 41 H 4.606064 10.951503 8.968739 7.955460 9.059528 42 H 10.921237 4.594084 3.848875 4.532202 6.157658 43 H 10.699454 5.142673 2.790222 4.529263 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222617 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552187 6.340689 4.963384 4.307750 0.000000 41 H 4.119605 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516267 10.423539 8.900880 43 H 3.316839 6.057363 7.686115 9.792430 9.029846 41 42 43 41 H 0.000000 42 H 6.538357 0.000000 43 H 6.659970 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1699339610 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000059 -0.000035 0.000019 Rot= 1.000000 0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3225 1000. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 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 0.000000150 -0.000000096 -0.000000093 2 9 -0.000000520 0.000000252 0.000000273 3 9 -0.000000190 0.000000195 0.000000162 4 8 -0.000000234 0.000000074 -0.000000163 5 1 -0.000000025 0.000000116 -0.000000055 6 7 -0.000000507 0.000000389 -0.000000319 7 7 -0.000000418 0.000000357 -0.000000267 8 7 -0.000000379 0.000000263 -0.000000252 9 7 0.000000161 -0.000000148 0.000000127 10 7 0.000000859 -0.000000569 0.000000343 11 6 -0.000000547 0.000000422 -0.000000353 12 6 -0.000000296 0.000000237 -0.000000422 13 6 -0.000000219 0.000000166 -0.000000249 14 6 -0.000000104 0.000000109 -0.000000091 15 6 -0.000000268 0.000000176 0.000000115 16 6 -0.000000434 0.000000182 0.000000017 17 6 -0.000000514 0.000000130 0.000000146 18 6 -0.000000550 0.000000197 0.000000262 19 6 -0.000000406 0.000000248 0.000000289 20 6 -0.000000478 0.000000120 0.000000009 21 6 -0.000000058 0.000000011 -0.000000027 22 6 0.000000075 -0.000000024 -0.000000010 23 6 0.000000302 -0.000000093 -0.000000041 24 6 0.000000300 -0.000000208 -0.000000068 25 6 0.000000435 -0.000000304 0.000000099 26 6 0.000000575 -0.000000335 -0.000000020 27 6 0.000000694 -0.000000478 0.000000112 28 6 0.000000657 -0.000000424 0.000000216 29 6 0.000000511 -0.000000312 0.000000173 30 6 0.000000413 -0.000000308 0.000000154 31 6 0.000000744 -0.000000514 0.000000272 32 1 -0.000000654 0.000000475 -0.000000309 33 1 -0.000000264 0.000000300 -0.000000401 34 1 -0.000000337 0.000000200 0.000000051 35 1 -0.000000616 0.000000217 0.000000390 36 1 -0.000000066 0.000000068 0.000000017 37 1 0.000000410 -0.000000135 -0.000000152 38 1 0.000000587 -0.000000274 -0.000000015 39 1 0.000000782 -0.000000449 0.000000077 40 1 0.000000495 -0.000000381 0.000000305 41 1 0.000000292 -0.000000235 0.000000198 42 1 -0.000000213 0.000000199 -0.000000197 43 1 -0.000000145 0.000000183 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000026 Search for a local minimum. Step number 228 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 228 DE= 2.41D-11 DEPred=-8.88D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.28010745D-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= 8.59074046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59834 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 0.00000 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0.00005 0.06745 D82 -3.07441 0.00000 0.00000 0.00005 0.00005 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.064793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176975 5.324019 7.730576 2 9 0 -0.344255 7.440155 1.384537 3 9 0 2.915352 10.184019 4.809390 4 8 0 2.686186 5.923225 5.016100 5 1 0 1.735411 5.738937 4.989467 6 7 0 5.236109 6.059181 1.637513 7 7 0 4.965882 8.136661 2.516510 8 7 0 4.761267 7.181197 3.467744 9 7 0 1.865143 7.709363 8.759097 10 7 0 -0.067845 9.174043 15.990752 11 6 0 5.245780 7.410732 1.445526 12 6 0 4.924333 5.954575 2.918373 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881730 7.326968 5.121204 15 6 0 1.988128 8.114302 4.089123 16 6 0 1.182031 7.417224 3.178972 17 6 0 0.432386 8.130337 2.249847 18 6 0 0.407829 9.530787 2.237805 19 6 0 1.238039 10.189713 3.119850 20 6 0 2.024335 9.510128 4.007810 21 6 0 2.527478 7.837071 6.468329 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077560 6.425055 12.172557 27 6 0 0.734520 6.900028 13.431550 28 6 0 0.573809 8.280420 13.638678 29 6 0 0.762330 9.173459 12.570019 30 6 0 1.104892 8.688512 11.315139 31 6 0 0.219765 8.774272 14.936543 32 1 0 5.470908 7.871226 0.493520 33 1 0 4.804873 5.041988 3.483012 34 1 0 1.166301 6.335714 3.134649 35 1 0 -0.299563 10.040781 1.586734 36 1 0 2.528201 8.913195 6.597672 37 1 0 1.592154 4.604221 9.982735 38 1 0 1.201845 5.356304 12.037504 39 1 0 0.591723 6.210779 14.256190 40 1 0 0.638851 10.238802 12.729913 41 1 0 1.251204 9.371926 10.487412 42 1 0 4.648195 8.594790 4.955045 43 1 0 4.966109 6.936350 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754263 5.697456 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722345 8 N 5.319718 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711366 11.616470 11.772659 11.665332 11 C 7.298889 5.590445 4.943440 4.638232 5.260904 12 C 5.576995 5.684859 5.049767 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869522 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107445 6.396317 6.323454 26 C 4.706612 10.928557 8.468974 7.352170 7.245710 27 C 6.088151 12.107271 9.480626 8.693846 8.580133 28 C 6.798244 12.317177 9.330747 9.185171 9.089407 29 C 6.343470 11.372945 8.116902 8.445528 8.378998 30 C 5.031726 10.113124 6.916579 7.058697 7.007972 31 C 8.225624 13.629192 10.574158 10.612583 10.509747 32 H 8.349445 5.898801 5.523279 5.657129 6.222068 33 H 5.002718 6.055437 5.636493 2.759668 3.489519 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131690 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416056 10.964423 8.859377 7.198944 7.078554 39 H 6.773700 12.964061 10.508469 9.478858 9.348948 40 H 7.177346 11.726742 8.241368 9.072966 9.020296 41 H 4.984250 9.441375 5.972338 6.624800 6.607607 42 H 4.950599 6.245500 2.355761 3.315187 4.079386 43 H 3.904145 6.752722 3.907097 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689111 12.124308 16 C 4.544879 3.908194 3.598615 5.629368 12.991933 17 C 5.266914 4.541336 4.596014 6.678350 13.789562 18 C 5.977013 4.774632 5.097622 6.925937 13.765794 19 C 5.936596 4.298355 4.646001 6.192455 12.976788 20 C 5.276631 3.572546 3.634059 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505344 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332015 10.549308 9.482363 3.731145 4.842262 27 C 12.651903 11.771652 10.750403 4.874951 3.516312 28 C 13.065179 11.958829 11.054003 5.079760 2.596639 29 C 12.216101 10.946134 10.139625 4.228817 3.520029 30 C 10.846049 9.624326 8.787643 2.840786 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602574 14.044957 34 H 4.345253 4.249979 3.708041 5.831784 13.223411 35 H 6.819045 5.675832 6.109617 7.846289 14.431932 36 H 6.330983 4.816761 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177171 10.608850 9.457299 4.089597 5.640516 39 H 13.447094 12.675267 11.606781 5.838269 3.496379 40 H 12.713983 11.289632 10.589194 4.865104 3.502314 41 H 10.255460 8.880315 8.148348 2.475502 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015132 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418024 4.026423 3.610157 2.582516 1.401459 17 C 4.932902 5.035717 4.759310 3.858676 2.409051 18 C 5.341171 5.800972 5.148469 4.392152 2.816230 19 C 5.156363 5.618340 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545880 3.576967 2.583063 3.655374 23 C 8.876997 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550533 10.032893 8.143136 7.334170 8.308104 27 C 12.817061 11.356730 9.378819 8.593872 9.504049 28 C 13.086506 11.800914 9.638318 8.875975 9.655149 29 C 12.122824 10.992623 8.711870 7.961547 8.634234 30 C 10.779097 9.621238 7.369365 6.586030 7.302406 31 C 14.461246 13.210605 11.012323 10.272373 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079771 2.868206 3.406359 4.211951 34 H 4.544331 3.783497 3.837950 2.805651 2.179403 35 H 6.139049 6.764571 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701001 7.926669 6.569236 5.719339 6.871108 38 H 11.522330 9.867796 8.189742 7.385170 8.449944 39 H 13.682590 12.140151 10.260366 9.483564 10.437558 40 H 12.512361 11.531968 9.160549 8.449955 8.999850 41 H 10.077630 9.080777 6.732678 5.969645 6.562224 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397172 1.366956 0.000000 21 C 3.578599 4.719217 5.025826 4.290674 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512955 7.711418 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481148 7.461416 26 C 9.048751 10.088826 10.430408 9.805605 8.779360 27 C 10.275364 11.253241 11.503371 10.835437 9.863221 28 C 10.512873 11.390698 11.470434 10.711318 9.816814 29 C 9.563068 10.378002 10.344467 9.516552 8.661260 30 C 8.235249 9.107323 9.142937 8.332711 7.410633 31 C 11.874680 12.704808 12.722643 11.944647 11.101134 32 H 5.080574 5.342146 5.606375 5.494558 5.187976 33 H 4.342714 5.493381 6.405767 6.273218 5.288770 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373763 8.577652 9.255140 8.855636 7.743025 38 H 9.095129 10.202233 10.681333 10.143357 9.077816 39 H 11.158348 12.159867 12.469878 11.843467 10.861279 40 H 9.973807 10.692055 10.518507 9.628849 8.861468 41 H 7.565642 8.370752 8.294127 7.412821 6.527027 42 H 4.068832 5.030593 5.122518 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029325 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920411 10.076461 11.420408 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901320 4.644148 6.322353 6.649230 8.022104 35 H 6.056275 7.133888 9.250811 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487503 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936095 7.128259 43 H 2.765433 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561561 13.811923 14.033681 13.027215 11.697755 33 H 9.555832 10.908414 11.468518 10.769629 9.398362 34 H 9.038785 10.321388 10.698951 9.861145 8.512334 35 H 11.270740 12.297696 12.211101 11.068533 9.921844 36 H 6.274914 7.346565 7.334563 6.233375 4.932624 37 H 2.894056 4.230909 5.283690 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339644 9.488952 9.597131 8.568700 7.281111 43 H 7.718094 8.967569 9.323443 8.503248 7.176484 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088309 5.278541 3.877407 0.000000 35 H 13.419805 6.261023 7.391824 4.274613 0.000000 36 H 8.653609 6.856085 5.465400 4.526666 5.863207 37 H 6.619139 10.759333 7.263580 7.076419 10.179765 38 H 4.588183 12.562376 9.287623 8.956636 11.550634 39 H 2.678195 14.696075 11.626611 11.137074 13.265686 40 H 2.681361 13.367255 11.395955 10.372145 11.184376 41 H 4.606064 10.951524 8.968754 7.955433 9.059488 42 H 10.921241 4.594084 3.848874 4.532202 6.157655 43 H 10.699451 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633435 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552195 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109268 8.516240 10.423520 8.900909 43 H 3.316837 6.057359 7.686073 9.792399 9.029871 41 42 43 41 H 0.000000 42 H 6.538392 0.000000 43 H 6.660002 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1697361987 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000044 0.000026 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2176 452. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2542 1390. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000138 -0.000000018 -0.000000092 2 9 -0.000000563 0.000000220 0.000000225 3 9 -0.000000359 0.000000111 0.000000012 4 8 -0.000000045 0.000000152 -0.000000139 5 1 -0.000000231 0.000000086 -0.000000067 6 7 -0.000000464 0.000000407 -0.000000424 7 7 -0.000000481 0.000000364 -0.000000246 8 7 -0.000000299 0.000000270 -0.000000303 9 7 0.000000173 -0.000000115 0.000000049 10 7 0.000000862 -0.000000592 0.000000284 11 6 -0.000000538 0.000000358 -0.000000295 12 6 -0.000000386 0.000000334 -0.000000353 13 6 -0.000000193 0.000000204 -0.000000205 14 6 -0.000000218 0.000000084 -0.000000106 15 6 -0.000000284 0.000000122 0.000000041 16 6 -0.000000354 0.000000153 0.000000099 17 6 -0.000000484 0.000000239 0.000000231 18 6 -0.000000534 0.000000176 0.000000275 19 6 -0.000000486 0.000000235 0.000000224 20 6 -0.000000235 0.000000203 0.000000211 21 6 -0.000000046 0.000000062 -0.000000013 22 6 0.000000085 -0.000000077 -0.000000019 23 6 0.000000322 -0.000000131 -0.000000119 24 6 0.000000328 -0.000000201 0.000000032 25 6 0.000000424 -0.000000255 0.000000049 26 6 0.000000562 -0.000000304 0.000000042 27 6 0.000000669 -0.000000422 0.000000069 28 6 0.000000654 -0.000000448 0.000000163 29 6 0.000000533 -0.000000367 0.000000225 30 6 0.000000408 -0.000000303 0.000000168 31 6 0.000000761 -0.000000481 0.000000330 32 1 -0.000000648 0.000000462 -0.000000319 33 1 -0.000000263 0.000000264 -0.000000415 34 1 -0.000000336 0.000000158 0.000000017 35 1 -0.000000612 0.000000241 0.000000370 36 1 -0.000000079 0.000000031 0.000000054 37 1 0.000000400 -0.000000185 -0.000000117 38 1 0.000000573 -0.000000327 -0.000000029 39 1 0.000000771 -0.000000470 0.000000093 40 1 0.000000501 -0.000000360 0.000000309 41 1 0.000000309 -0.000000223 0.000000198 42 1 -0.000000239 0.000000198 -0.000000187 43 1 -0.000000097 0.000000148 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000018 Search for a local minimum. Step number 229 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 229 DE= -2.91D-11 DEPred=-5.06D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.34758523D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002764 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59834 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13351 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.12343 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87743 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 -0.00000 0.00000 -0.00000 -0.00000 3.05657 D55 0.05696 -0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 0.00000 0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05541 0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D63 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00004 -0.00004 -3.08458 D80 0.05684 -0.00000 0.00000 -0.00004 -0.00004 0.05679 D81 0.06745 -0.00000 0.00000 -0.00004 -0.00004 0.06740 D82 -3.07436 -0.00000 0.00000 -0.00004 -0.00004 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.845691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176985 5.324019 7.730579 2 9 0 -0.344254 7.440130 1.384539 3 9 0 2.915336 10.184018 4.809388 4 8 0 2.686196 5.923224 5.016103 5 1 0 1.735422 5.738930 4.989469 6 7 0 5.236111 6.059199 1.637508 7 7 0 4.965880 8.136676 2.516510 8 7 0 4.761268 7.181209 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174048 15.990751 11 6 0 5.245778 7.410750 1.445524 12 6 0 4.924336 5.954589 2.918368 13 6 0 4.394761 7.545828 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114295 4.089123 16 6 0 1.182033 7.417210 3.178973 17 6 0 0.432383 8.130318 2.249848 18 6 0 0.407817 9.530768 2.237804 19 6 0 1.238023 10.189700 3.119849 20 6 0 2.024324 9.510122 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183985 7.111989 7.598936 23 6 0 1.745910 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077512 6.425052 12.172547 27 6 0 0.734472 6.900026 13.431539 28 6 0 0.573809 8.280423 13.638678 29 6 0 0.762379 9.173464 12.570030 30 6 0 1.104939 8.688516 11.315150 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470904 7.871247 0.493519 33 1 0 4.804879 5.042000 3.483005 34 1 0 1.166310 6.335701 3.134651 35 1 0 -0.299577 10.040757 1.586732 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592168 4.604220 9.982739 38 1 0 1.201755 5.356297 12.037485 39 1 0 0.591636 6.210775 14.256171 40 1 0 0.638937 10.238810 12.729932 41 1 0 1.251289 9.371932 10.487432 42 1 0 4.648191 8.594799 4.955046 43 1 0 4.966114 6.936360 5.525244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148902 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754253 5.697451 4.235027 4.857267 7 N 6.547937 5.473943 3.695081 4.042807 4.722348 8 N 5.319722 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616467 11.772659 11.665333 11 C 7.298894 5.590441 4.943436 4.638235 5.260906 12 C 5.577000 5.684849 5.049763 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591460 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399794 1.352140 4.115093 4.195606 3.862922 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768702 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900119 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485610 6.655283 4.478257 4.390329 24 C 2.575649 8.616445 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928537 8.468975 7.352169 7.245703 27 C 6.088152 12.107253 9.480626 8.693845 8.580128 28 C 6.798245 12.317177 9.330744 9.185171 9.089408 29 C 6.343471 11.372963 8.116897 8.445528 8.379005 30 C 5.031726 10.113143 6.916575 7.058697 7.007981 31 C 8.225625 13.629193 10.574155 10.612583 10.509749 32 H 8.349449 5.898799 5.523274 5.657133 6.222071 33 H 5.002724 6.055424 5.636490 2.759667 3.489515 34 H 4.813264 2.562120 4.546799 2.453579 2.029870 35 H 8.131902 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227741 3.386186 3.645650 37 H 2.435641 9.258572 7.723243 5.253964 5.122580 38 H 4.416057 10.964386 8.859382 7.198943 7.078541 39 H 6.773701 12.964032 10.508471 9.478857 9.348938 40 H 7.177346 11.726774 8.241360 9.072966 9.020308 41 H 4.984250 9.441413 5.972330 6.624801 6.607622 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904150 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544872 3.908195 3.598612 5.629369 12.991933 17 C 5.266905 4.541337 4.596011 6.678350 13.789563 18 C 5.977003 4.774631 5.097618 6.925937 13.765793 19 C 5.936588 4.298352 4.645998 6.192455 12.976786 20 C 5.276625 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844118 2.312913 7.792435 24 C 8.911352 8.073191 7.028857 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332027 10.549318 9.482376 3.731146 4.842262 27 C 12.651914 11.771660 10.750414 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216094 10.946122 10.139616 4.228816 3.520029 30 C 10.846042 9.624315 8.787634 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602577 14.044962 34 H 4.345247 4.249981 3.708039 5.831785 13.223413 35 H 6.819034 5.675830 6.109613 7.846290 14.431932 36 H 6.330981 4.816758 4.216970 2.561369 9.748713 37 H 9.221614 8.922149 7.689554 3.348689 7.728854 38 H 11.177192 10.608869 9.457321 4.089599 5.640515 39 H 13.447110 12.675280 11.606798 5.838270 3.496379 40 H 12.713970 11.289614 10.589178 4.865102 3.502314 41 H 10.255445 8.880294 8.148328 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035708 4.759309 3.858676 2.409051 18 C 5.341166 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618333 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655374 23 C 8.877000 7.209604 5.656116 4.771184 5.907396 24 C 9.076758 7.634828 5.698008 4.821301 5.816436 25 C 10.440077 9.061157 7.016737 6.190188 7.090643 26 C 11.550544 10.032907 8.143149 7.334172 8.308098 27 C 12.817070 11.356742 9.378829 8.593873 9.504043 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122815 10.992616 8.711860 7.961545 8.634238 30 C 10.779088 9.621231 7.369353 6.586027 7.302411 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926675 6.569238 5.719339 6.871107 38 H 11.522349 9.867820 8.189765 7.385174 8.449934 39 H 13.682604 12.140169 10.260382 9.483566 10.437549 40 H 12.512345 11.531955 9.160531 8.449952 8.999858 41 H 10.077612 9.080762 6.732655 5.969641 6.562235 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403477 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143858 5.516282 4.321195 23 C 6.512953 7.711416 8.311473 7.842803 6.713989 24 C 6.612307 7.705742 8.076695 7.444525 6.350603 25 C 7.919041 8.924037 9.173557 8.481146 7.461415 26 C 9.048738 10.088810 10.430392 9.805594 8.779354 27 C 10.275354 11.253226 11.503356 10.835427 9.863215 28 C 10.512873 11.390697 11.470433 10.711316 9.816812 29 C 9.563079 10.378016 10.344480 9.516559 8.661263 30 C 8.235261 9.107339 9.142952 8.332720 7.410637 31 C 11.874680 12.704807 12.722642 11.944645 11.101132 32 H 5.080574 5.342143 5.606370 5.494552 5.187972 33 H 4.342704 5.493369 6.405757 6.273209 5.288763 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577649 9.255137 8.855634 7.743024 38 H 9.095108 10.202204 10.681306 10.143340 9.077807 39 H 11.158332 12.159844 12.469855 11.843451 10.861271 40 H 9.973825 10.692080 10.518531 9.628864 8.861474 41 H 7.565666 8.370783 8.294156 7.412840 6.527036 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501710 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052627 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122522 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642780 5.716902 4.240822 32 H 6.660577 7.865574 9.920415 10.076463 11.420408 33 H 4.680933 5.300455 6.650929 7.248804 8.696741 34 H 3.901322 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250808 8.982443 10.017711 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071017 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906557 6.133698 5.936095 7.128258 43 H 2.765435 3.474375 5.223354 5.385125 6.698594 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561571 13.811930 14.033679 13.027205 11.697746 33 H 9.555848 10.908428 11.468523 10.769625 9.398357 34 H 9.038773 10.321378 10.698952 9.861157 8.512347 35 H 11.270722 12.297679 12.211100 11.068549 9.921861 36 H 6.274916 7.346566 7.334561 6.233370 4.932619 37 H 2.894056 4.230909 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339656 9.488961 9.597129 8.568685 7.281094 43 H 7.718115 8.967587 9.323446 8.503236 7.176470 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088310 5.278542 3.877396 0.000000 35 H 13.419804 6.261018 7.391813 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863209 37 H 6.619141 10.759337 7.263587 7.076417 10.179762 38 H 4.588183 12.562394 9.287648 8.956614 11.550602 39 H 2.678195 14.696088 11.626631 11.137058 13.265659 40 H 2.681361 13.367238 11.395945 10.372165 11.184406 41 H 4.606064 10.951506 8.968740 7.955457 9.059523 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633441 2.222617 0.000000 39 H 8.349008 4.673789 2.454576 0.000000 40 H 6.552188 6.340688 4.963384 4.307750 0.000000 41 H 4.119607 4.806453 4.304700 4.963008 2.480980 42 H 2.700735 7.109268 8.516264 10.423537 8.900884 43 H 3.316839 6.057363 7.686110 9.792426 9.029848 41 42 43 41 H 0.000000 42 H 6.538361 0.000000 43 H 6.659973 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698796354 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000039 -0.000023 0.000013 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2129 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3229 1147. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000156 -0.000000070 -0.000000127 2 9 -0.000000534 0.000000247 0.000000258 3 9 -0.000000289 0.000000122 0.000000072 4 8 -0.000000218 0.000000090 -0.000000154 5 1 -0.000000048 0.000000110 -0.000000058 6 7 -0.000000510 0.000000363 -0.000000308 7 7 -0.000000427 0.000000368 -0.000000283 8 7 -0.000000365 0.000000231 -0.000000247 9 7 0.000000180 -0.000000137 0.000000052 10 7 0.000000856 -0.000000571 0.000000339 11 6 -0.000000544 0.000000440 -0.000000338 12 6 -0.000000303 0.000000262 -0.000000433 13 6 -0.000000217 0.000000185 -0.000000219 14 6 -0.000000131 0.000000111 -0.000000056 15 6 -0.000000298 0.000000259 0.000000069 16 6 -0.000000391 0.000000188 0.000000069 17 6 -0.000000517 0.000000103 0.000000148 18 6 -0.000000541 0.000000215 0.000000268 19 6 -0.000000371 0.000000225 0.000000327 20 6 -0.000000393 0.000000135 0.000000083 21 6 -0.000000064 0.000000026 -0.000000007 22 6 0.000000090 -0.000000000 -0.000000057 23 6 0.000000309 -0.000000136 -0.000000059 24 6 0.000000293 -0.000000168 -0.000000022 25 6 0.000000434 -0.000000278 0.000000093 26 6 0.000000569 -0.000000333 0.000000022 27 6 0.000000686 -0.000000427 0.000000128 28 6 0.000000655 -0.000000415 0.000000211 29 6 0.000000503 -0.000000348 0.000000211 30 6 0.000000402 -0.000000284 0.000000176 31 6 0.000000765 -0.000000533 0.000000221 32 1 -0.000000652 0.000000472 -0.000000316 33 1 -0.000000263 0.000000305 -0.000000408 34 1 -0.000000337 0.000000191 0.000000040 35 1 -0.000000628 0.000000229 0.000000374 36 1 -0.000000065 0.000000022 0.000000018 37 1 0.000000402 -0.000000183 -0.000000116 38 1 0.000000591 -0.000000303 -0.000000021 39 1 0.000000785 -0.000000451 0.000000074 40 1 0.000000495 -0.000000392 0.000000300 41 1 0.000000292 -0.000000235 0.000000193 42 1 -0.000000219 0.000000184 -0.000000200 43 1 -0.000000137 0.000000181 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000021 Search for a local minimum. Step number 230 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 230 DE= 2.46D-11 DEPred=-3.85D-12 R=-6.39D+00 Trust test=-6.39D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.88002266D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003855 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 -0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 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0.00000 0.00006 0.00006 0.06747 D82 -3.07440 0.00000 0.00000 0.00006 0.00006 -3.07434 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00001 -0.00001 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.283121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324020 7.730574 2 9 0 -0.344254 7.440164 1.384534 3 9 0 2.915357 10.184019 4.809391 4 8 0 2.686181 5.923226 5.016099 5 1 0 1.735405 5.738940 4.989465 6 7 0 5.236107 6.059175 1.637515 7 7 0 4.965884 8.136656 2.516511 8 7 0 4.761266 7.181192 3.467746 9 7 0 1.865142 7.709364 8.759097 10 7 0 -0.067845 9.174040 15.990753 11 6 0 5.245781 7.410725 1.445527 12 6 0 4.924330 5.954570 2.918375 13 6 0 4.394759 7.545817 4.820637 14 6 0 2.881728 7.326968 5.121204 15 6 0 1.988129 8.114305 4.089122 16 6 0 1.182031 7.417229 3.178970 17 6 0 0.432388 8.130343 2.249845 18 6 0 0.407834 9.530794 2.237803 19 6 0 1.238046 10.189717 3.119850 20 6 0 2.024339 9.510131 4.007809 21 6 0 2.527477 7.837072 6.468329 22 6 0 2.183979 7.111990 7.598933 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826046 9.749668 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077579 6.425056 12.172561 27 6 0 0.734539 6.900028 13.431554 28 6 0 0.573809 8.280419 13.638678 29 6 0 0.762312 9.173457 12.570015 30 6 0 1.104873 8.688510 11.315135 31 6 0 0.219765 8.774270 14.936544 32 1 0 5.470911 7.871218 0.493522 33 1 0 4.804868 5.041983 3.483015 34 1 0 1.166298 6.335719 3.134648 35 1 0 -0.299555 10.040790 1.586732 36 1 0 2.528200 8.913196 6.597672 37 1 0 1.592149 4.604222 9.982734 38 1 0 1.201881 5.356306 12.037511 39 1 0 0.591758 6.210781 14.256198 40 1 0 0.638817 10.238799 12.729907 41 1 0 1.251171 9.371923 10.487405 42 1 0 4.648196 8.594786 4.955046 43 1 0 4.966106 6.936346 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857415 5.754264 5.697457 4.235024 4.857266 7 N 6.547932 5.473942 3.695085 4.042803 4.722345 8 N 5.319716 5.520251 3.771520 2.878515 3.681244 9 N 2.616287 7.703121 4.777766 4.227817 4.255529 10 N 9.385755 14.711369 11.616472 11.772659 11.665332 11 C 7.298887 5.590445 4.943441 4.638231 5.260903 12 C 5.576992 5.684860 5.049768 3.067693 3.808563 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717024 4.213528 2.887283 2.982584 23 C 1.704732 8.485616 6.655283 4.478257 4.390330 24 C 2.575649 8.616449 6.110572 4.933669 4.883935 25 C 4.012791 9.845778 7.107446 6.396317 6.323454 26 C 4.706611 10.928567 8.468973 7.352169 7.245713 27 C 6.088151 12.107280 9.480626 8.693845 8.580136 28 C 6.798244 12.317180 9.330748 9.185171 9.089406 29 C 6.343470 11.372941 8.116904 8.445528 8.378995 30 C 5.031726 10.113119 6.916582 7.058696 7.007969 31 C 8.225624 13.629194 10.574159 10.612583 10.509747 32 H 8.349443 5.898801 5.523281 5.657128 6.222068 33 H 5.002714 6.055439 5.636493 2.759668 3.489519 34 H 4.813267 2.562121 4.546799 2.453580 2.029871 35 H 8.131906 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258578 7.723243 5.253965 5.122581 38 H 4.416056 10.964439 8.859376 7.198943 7.078560 39 H 6.773700 12.964075 10.508468 9.478858 9.348952 40 H 7.177345 11.726733 8.241371 9.072965 9.020292 41 H 4.984249 9.441363 5.972341 6.624799 6.607601 42 H 4.950598 6.245499 2.355761 3.315187 4.079386 43 H 3.904143 6.752722 3.907096 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363682 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421158 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585490 12 C 1.322403 2.219171 1.353883 6.822900 14.358756 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558870 3.367586 2.991170 4.689112 12.124310 16 C 4.544880 3.908194 3.598615 5.629369 12.991934 17 C 5.266916 4.541336 4.596015 6.678351 13.789565 18 C 5.977015 4.774633 5.097622 6.925939 13.765797 19 C 5.936598 4.298355 4.646002 6.192457 12.976791 20 C 5.276632 3.572547 3.634060 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959907 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505341 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028852 1.348192 6.880465 25 C 10.334493 9.380525 8.392554 2.446184 5.404388 26 C 11.332009 10.549303 9.482357 3.731144 4.842262 27 C 12.651898 11.771648 10.750398 4.874951 3.516312 28 C 13.065178 11.958830 11.054002 5.079760 2.596639 29 C 12.216103 10.946138 10.139629 4.228818 3.520029 30 C 10.846051 9.624330 8.787647 2.840786 4.844834 31 C 14.470647 13.311252 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508766 33 H 2.150934 3.246083 2.139708 6.602572 14.044955 34 H 4.345254 4.249979 3.708042 5.831785 13.223412 35 H 6.819046 5.675832 6.109617 7.846291 14.431936 36 H 6.330983 4.816762 4.216972 2.561370 9.748716 37 H 9.221605 8.922145 7.689548 3.348689 7.728850 38 H 11.177161 10.608841 9.457289 4.089596 5.640516 39 H 13.447086 12.675261 11.606774 5.838268 3.496379 40 H 12.713988 11.289640 10.589200 4.865104 3.502314 41 H 10.255466 8.880323 8.148355 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015133 43 H 3.994596 3.239328 2.082120 4.546571 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828365 2.578791 1.575948 0.000000 16 C 4.418024 4.026424 3.610157 2.582516 1.401459 17 C 4.932903 5.035719 4.759310 3.858676 2.409051 18 C 5.341172 5.800973 5.148469 4.392152 2.816230 19 C 5.156364 5.618341 4.455079 3.860368 2.410280 20 C 4.620658 4.715806 3.184040 2.596337 1.398661 21 C 5.727084 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545879 3.576966 2.583063 3.655375 23 C 8.876994 7.209596 5.656112 4.771183 5.907399 24 C 9.076755 7.634821 5.698004 4.821300 5.816437 25 C 10.440075 9.061151 7.016734 6.190188 7.090645 26 C 11.550528 10.032887 8.143130 7.334169 8.308108 27 C 12.817057 11.356724 9.378814 8.593871 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122828 10.992625 8.711874 7.961548 8.634233 30 C 10.779101 9.621240 7.369369 6.586030 7.302405 31 C 14.461246 13.210603 11.012323 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011707 33 H 3.155424 1.079770 2.868206 3.406359 4.211952 34 H 4.544331 3.783498 3.837950 2.805651 2.179403 35 H 6.139050 6.764573 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.700999 7.926666 6.569235 5.719339 6.871109 38 H 11.522322 9.867786 8.189731 7.385168 8.449949 39 H 13.682583 12.140143 10.260358 9.483563 10.437562 40 H 12.512367 11.531973 9.160556 8.449957 8.999848 41 H 10.077637 9.080783 6.732687 5.969647 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311478 7.842808 6.713992 24 C 6.612310 7.705746 8.076699 7.444529 6.350605 25 C 7.919043 8.924041 9.173562 8.481151 7.461418 26 C 9.048756 10.088834 10.430416 9.805611 8.779363 27 C 10.275370 11.253249 11.503379 10.835443 9.863224 28 C 10.512874 11.390700 11.470437 10.711321 9.816816 29 C 9.563066 10.377999 10.344465 9.516551 8.661261 30 C 8.235246 9.107320 9.142934 8.332710 7.410633 31 C 11.874682 12.704810 12.722646 11.944650 11.101136 32 H 5.080575 5.342146 5.606376 5.494559 5.187977 33 H 4.342716 5.493382 6.405769 6.273219 5.288770 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887313 3.922914 2.705106 37 H 7.373764 8.577654 9.255142 8.855638 7.743026 38 H 9.095138 10.202246 10.681345 10.143365 9.077820 39 H 11.158356 12.159878 12.469889 11.843474 10.861283 40 H 9.973802 10.692048 10.518501 9.628846 8.861468 41 H 7.565635 8.370743 8.294118 7.412816 6.527025 42 H 4.068832 5.030592 5.122517 4.188183 2.935939 43 H 4.478336 5.719134 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755425 3.029325 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234962 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826922 7.775722 6.642778 5.716901 4.240822 32 H 6.660578 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300450 6.650919 7.248795 8.696733 34 H 3.901320 4.644149 6.322355 6.649231 8.022105 35 H 6.056276 7.133889 9.250814 8.982448 10.017716 36 H 1.083869 2.089343 4.481160 3.886036 4.940411 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873183 2.723106 2.752473 2.168672 39 H 8.187963 6.904095 5.071017 4.664931 3.412207 40 H 6.967258 6.204139 5.926430 4.637627 3.412122 41 H 4.487505 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133696 5.936094 7.128258 43 H 2.765433 3.474371 5.223346 5.385117 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561557 13.811919 14.033681 13.027219 11.697759 33 H 9.555825 10.908407 11.468515 10.769629 9.398363 34 H 9.038791 10.321393 10.698952 9.861142 8.512331 35 H 11.270751 12.297705 12.211105 11.068530 9.921840 36 H 6.274913 7.346565 7.334564 6.233377 4.932626 37 H 2.894056 4.230908 5.283689 5.316066 4.323672 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413043 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339638 9.488947 9.597131 8.568706 7.281116 43 H 7.718084 8.967561 9.323441 8.503252 7.176489 31 32 33 34 35 31 C 0.000000 32 H 15.394510 0.000000 33 H 12.889394 4.169563 0.000000 34 H 12.088309 5.278541 3.877409 0.000000 35 H 13.419809 6.261024 7.391826 4.274613 0.000000 36 H 8.653610 6.856086 5.465399 4.526666 5.863207 37 H 6.619137 10.759331 7.263577 7.076420 10.179768 38 H 4.588183 12.562368 9.287612 8.956646 11.550649 39 H 2.678195 14.696069 11.626602 11.137082 13.265700 40 H 2.681361 13.367262 11.395959 10.372139 11.184369 41 H 4.606064 10.951531 8.968759 7.955425 9.059477 42 H 10.921242 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529267 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633433 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552198 6.340682 4.963384 4.307750 0.000000 41 H 4.119619 4.806447 4.304700 4.963008 2.480980 42 H 2.700738 7.109267 8.516229 10.423512 8.900919 43 H 3.316837 6.057356 7.686058 9.792387 9.029879 41 42 43 41 H 0.000000 42 H 6.538403 0.000000 43 H 6.660013 1.782308 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): 0.3101728 0.0577594 0.0546124 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 2787.1696960356 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000054 0.000031 -0.000018 Rot= 1.000000 -0.000001 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3016 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2528 1738. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 0.000000153 -0.000000013 -0.000000157 2 9 -0.000000566 0.000000223 0.000000225 3 9 -0.000000377 0.000000099 -0.000000007 4 8 -0.000000044 0.000000163 -0.000000133 5 1 -0.000000236 0.000000078 -0.000000066 6 7 -0.000000455 0.000000393 -0.000000451 7 7 -0.000000491 0.000000325 -0.000000239 8 7 -0.000000286 0.000000279 -0.000000320 9 7 0.000000192 -0.000000084 -0.000000021 10 7 0.000000859 -0.000000592 0.000000286 11 6 -0.000000539 0.000000390 -0.000000283 12 6 -0.000000400 0.000000367 -0.000000320 13 6 -0.000000196 0.000000202 -0.000000208 14 6 -0.000000229 0.000000126 -0.000000090 15 6 -0.000000319 0.000000120 -0.000000009 16 6 -0.000000327 0.000000174 0.000000132 17 6 -0.000000456 0.000000278 0.000000255 18 6 -0.000000507 0.000000208 0.000000303 19 6 -0.000000517 0.000000132 0.000000189 20 6 -0.000000228 0.000000210 0.000000229 21 6 -0.000000043 0.000000061 -0.000000024 22 6 0.000000088 -0.000000060 -0.000000027 23 6 0.000000319 -0.000000193 -0.000000113 24 6 0.000000318 -0.000000151 0.000000079 25 6 0.000000421 -0.000000233 0.000000050 26 6 0.000000554 -0.000000323 0.000000093 27 6 0.000000659 -0.000000359 0.000000089 28 6 0.000000648 -0.000000436 0.000000178 29 6 0.000000523 -0.000000404 0.000000274 30 6 0.000000401 -0.000000262 0.000000179 31 6 0.000000784 -0.000000506 0.000000262 32 1 -0.000000647 0.000000456 -0.000000322 33 1 -0.000000263 0.000000253 -0.000000414 34 1 -0.000000340 0.000000166 0.000000010 35 1 -0.000000601 0.000000229 0.000000381 36 1 -0.000000079 0.000000006 0.000000059 37 1 0.000000393 -0.000000233 -0.000000081 38 1 0.000000578 -0.000000355 -0.000000042 39 1 0.000000775 -0.000000476 0.000000083 40 1 0.000000504 -0.000000367 0.000000299 41 1 0.000000312 -0.000000224 0.000000186 42 1 -0.000000239 0.000000182 -0.000000186 43 1 -0.000000094 0.000000148 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000021 Search for a local minimum. Step number 231 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 231 DE= -4.27D-11 DEPred=-7.28D-12 R= 5.87D+00 Trust test= 5.87D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.05627235D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 -0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 -0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 -0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D5 -2.91607 0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06662 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 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0.00000 -0.00004 -0.00004 0.06742 D82 -3.07434 -0.00000 0.00000 -0.00004 -0.00004 -3.07438 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.438053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176980 5.324019 7.730578 2 9 0 -0.344252 7.440141 1.384535 3 9 0 2.915342 10.184018 4.809389 4 8 0 2.686190 5.923224 5.016102 5 1 0 1.735415 5.738933 4.989468 6 7 0 5.236108 6.059193 1.637510 7 7 0 4.965882 8.136671 2.516512 8 7 0 4.761266 7.181204 3.467744 9 7 0 1.865144 7.709362 8.759098 10 7 0 -0.067843 9.174046 15.990752 11 6 0 5.245779 7.410744 1.445526 12 6 0 4.924333 5.954583 2.918370 13 6 0 4.394760 7.545824 4.820637 14 6 0 2.881730 7.326967 5.121205 15 6 0 1.988127 8.114298 4.089123 16 6 0 1.182032 7.417216 3.178972 17 6 0 0.432386 8.130326 2.249845 18 6 0 0.407824 9.530776 2.237802 19 6 0 1.238032 10.189705 3.119848 20 6 0 2.024329 9.510124 4.007808 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183983 7.111989 7.598935 23 6 0 1.745907 5.482402 9.372284 24 6 0 1.628205 6.826045 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077535 6.425053 12.172552 27 6 0 0.734495 6.900027 13.431545 28 6 0 0.573810 8.280422 13.638679 29 6 0 0.762357 9.173462 12.570025 30 6 0 1.104917 8.688514 11.315145 31 6 0 0.219766 8.774274 14.936544 32 1 0 5.470907 7.871240 0.493521 33 1 0 4.804872 5.041994 3.483007 34 1 0 1.166307 6.335706 3.134649 35 1 0 -0.299568 10.040767 1.586730 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592162 4.604221 9.982738 38 1 0 1.201797 5.356300 12.037495 39 1 0 0.591678 6.210777 14.256181 40 1 0 0.638898 10.238806 12.729924 41 1 0 1.251250 9.371929 10.487423 42 1 0 4.648192 8.594794 4.955047 43 1 0 4.966110 6.936354 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148904 0.000000 3 F 5.718226 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807279 4.496072 4.602546 0.968838 0.000000 6 N 6.857421 5.754254 5.697452 4.235027 4.857267 7 N 6.547936 5.473942 3.695082 4.042807 4.722348 8 N 5.319720 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703122 4.777766 4.227816 4.255530 10 N 9.385756 14.711370 11.616468 11.772659 11.665333 11 C 7.298892 5.590441 4.943436 4.638235 5.260906 12 C 5.576998 5.684849 5.049764 3.067694 3.808563 13 C 4.280504 5.854588 3.024711 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107691 2.355859 3.649358 2.805272 2.529973 17 C 6.399796 1.352140 4.115093 4.195606 3.862923 18 C 7.141239 2.380008 3.650675 5.091594 4.869520 19 C 6.768704 3.615942 2.380746 4.888333 4.853065 20 C 5.604087 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616448 6.110572 4.933669 4.883935 25 C 4.012792 9.845777 7.107445 6.396317 6.323454 26 C 4.706612 10.928549 8.468975 7.352169 7.245707 27 C 6.088152 12.107265 9.480626 8.693845 8.580131 28 C 6.798244 12.317180 9.330746 9.185171 9.089408 29 C 6.343471 11.372958 8.116899 8.445528 8.379002 30 C 5.031726 10.113137 6.916577 7.058697 7.007977 31 C 8.225624 13.629195 10.574156 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002721 6.055425 5.636490 2.759666 3.489515 34 H 4.813266 2.562121 4.546799 2.453579 2.029871 35 H 8.131904 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227742 3.386186 3.645649 37 H 2.435641 9.258576 7.723243 5.253964 5.122581 38 H 4.416057 10.964406 8.859380 7.198943 7.078547 39 H 6.773701 12.964048 10.508470 9.478857 9.348943 40 H 7.177346 11.726762 8.241364 9.072966 9.020303 41 H 4.984250 9.441398 5.972334 6.624800 6.607615 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904147 6.752720 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983341 6.055155 0.000000 10 N 15.615690 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822902 14.358759 13 C 3.612512 2.446277 1.448307 4.683714 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689112 12.124309 16 C 4.544872 3.908194 3.598612 5.629370 12.991935 17 C 5.266906 4.541336 4.596011 6.678352 13.789565 18 C 5.977003 4.774631 5.097618 6.925939 13.765796 19 C 5.936588 4.298352 4.645998 6.192456 12.976789 20 C 5.276625 3.572544 3.634057 5.083585 12.168857 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869694 1.343314 8.930028 23 C 8.505347 8.025895 6.844116 2.312913 7.792435 24 C 8.911351 8.073190 7.028855 1.348192 6.880465 25 C 10.334497 9.380525 8.392557 2.446184 5.404389 26 C 11.332021 10.549312 9.482369 3.731145 4.842262 27 C 12.651909 11.771655 10.750408 4.874951 3.516312 28 C 13.065180 11.958827 11.054003 5.079759 2.596639 29 C 12.216097 10.946127 10.139620 4.228817 3.520029 30 C 10.846045 9.624319 8.787638 2.840785 4.844834 31 C 14.470648 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602575 14.044960 34 H 4.345247 4.249981 3.708039 5.831786 13.223414 35 H 6.819034 5.675829 6.109612 7.846292 14.431936 36 H 6.330981 4.816759 4.216971 2.561369 9.748714 37 H 9.221611 8.922147 7.689552 3.348689 7.728852 38 H 11.177183 10.608860 9.457310 4.089598 5.640515 39 H 13.447103 12.675273 11.606790 5.838269 3.496379 40 H 12.713976 11.289622 10.589185 4.865103 3.502314 41 H 10.255452 8.880303 8.148337 2.475500 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546574 11.826867 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828359 2.578790 1.575948 0.000000 16 C 4.418021 4.026415 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341165 5.800963 5.148469 4.392152 2.816230 19 C 5.156357 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678770 2.507281 1.483390 2.455277 22 C 6.879556 5.545881 3.576966 2.583063 3.655375 23 C 8.876999 7.209602 5.656114 4.771183 5.907398 24 C 9.076757 7.634826 5.698006 4.821300 5.816437 25 C 10.440076 9.061155 7.016735 6.190188 7.090645 26 C 11.550538 10.032901 8.143142 7.334171 8.308102 27 C 12.817065 11.356736 9.378823 8.593873 9.504047 28 C 13.086505 11.800915 9.638317 8.875975 9.655149 29 C 12.122819 10.992619 8.711864 7.961546 8.634237 30 C 10.779092 9.621234 7.369358 6.586028 7.302409 31 C 14.461244 13.210606 11.012322 10.272372 11.010414 32 H 1.081227 3.138822 4.470785 5.330622 5.011705 33 H 3.155424 1.079770 2.868206 3.406357 4.211945 34 H 4.544331 3.783489 3.837949 2.805651 2.179403 35 H 6.139042 6.764562 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701004 7.926672 6.569236 5.719339 6.871108 38 H 11.522340 9.867809 8.189753 7.385172 8.449940 39 H 13.682597 12.140160 10.260374 9.483565 10.437554 40 H 12.512351 11.531961 9.160539 8.449953 8.999856 41 H 10.077620 9.080769 6.732665 5.969643 6.562231 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719953 6.143860 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612309 7.705745 8.076698 7.444527 6.350604 25 C 7.919043 8.924040 9.173560 8.481149 7.461417 26 C 9.048746 10.088820 10.430402 9.805601 8.779358 27 C 10.275360 11.253235 11.503366 10.835434 9.863219 28 C 10.512874 11.390700 11.470437 10.711319 9.816814 29 C 9.563076 10.378012 10.344477 9.516558 8.661263 30 C 8.235257 9.107334 9.142948 8.332718 7.410636 31 C 11.874682 12.704810 12.722645 11.944648 11.101134 32 H 5.080574 5.342143 5.606370 5.494553 5.187972 33 H 4.342705 5.493370 6.405757 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095119 10.202220 10.681320 10.143349 9.077812 39 H 11.158341 12.159857 12.469868 11.843460 10.861276 40 H 9.973819 10.692071 10.518523 9.628859 8.861473 41 H 7.565656 8.370771 8.294145 7.412833 6.527033 42 H 4.068833 5.030593 5.122519 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251151 6.013758 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234964 4.283848 2.807752 29 C 6.490938 5.566186 4.981650 3.770207 2.428847 30 C 5.122524 4.178520 3.803253 2.488641 1.405682 31 C 8.826921 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920414 10.076462 11.420407 33 H 4.680933 5.300453 6.650926 7.248801 8.696739 34 H 3.901322 4.644150 6.322354 6.649231 8.022106 35 H 6.056277 7.133890 9.250812 8.982446 10.017715 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239170 4.873186 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967254 6.204138 5.926432 4.637627 3.412122 41 H 4.487500 3.784268 4.076351 2.677294 2.150838 42 H 2.713227 3.906556 6.133696 5.936093 7.128257 43 H 2.765435 3.474373 5.223351 5.385122 6.698591 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561566 13.811926 14.033679 13.027209 11.697750 33 H 9.555841 10.908422 11.468521 10.769627 9.398360 34 H 9.038780 10.321384 10.698953 9.861154 8.512343 35 H 11.270734 12.297690 12.211105 11.068545 9.921856 36 H 6.274915 7.346565 7.334562 6.233372 4.932621 37 H 2.894056 4.230909 5.283692 5.316070 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339649 9.488955 9.597128 8.568691 7.281100 43 H 7.718104 8.967578 9.323444 8.503241 7.176476 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889400 4.169563 0.000000 34 H 12.088311 5.278542 3.877396 0.000000 35 H 13.419808 6.261017 7.391813 4.274613 0.000000 36 H 8.653608 6.856083 5.465399 4.526668 5.863209 37 H 6.619140 10.759336 7.263584 7.076419 10.179766 38 H 4.588183 12.562386 9.287637 8.956626 11.550620 39 H 2.678195 14.696081 11.626622 11.137067 13.265675 40 H 2.681361 13.367245 11.395950 10.372157 11.184396 41 H 4.606064 10.951514 8.968747 7.955447 9.059510 42 H 10.921238 4.594084 3.848875 4.532202 6.157656 43 H 10.699452 5.142673 2.790222 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633438 2.222619 0.000000 39 H 8.349007 4.673790 2.454576 0.000000 40 H 6.552191 6.340686 4.963384 4.307750 0.000000 41 H 4.119611 4.806451 4.304700 4.963008 2.480980 42 H 2.700736 7.109266 8.516251 10.423528 8.900895 43 H 3.316839 6.057360 7.686092 9.792413 9.029859 41 42 43 41 H 0.000000 42 H 6.538374 0.000000 43 H 6.659987 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698640267 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000036 -0.000021 0.000012 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2867 1382. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000161 -0.000000069 -0.000000143 2 9 -0.000000532 0.000000248 0.000000261 3 9 -0.000000233 0.000000169 0.000000120 4 8 -0.000000211 0.000000099 -0.000000151 5 1 -0.000000058 0.000000102 -0.000000057 6 7 -0.000000495 0.000000381 -0.000000365 7 7 -0.000000434 0.000000318 -0.000000258 8 7 -0.000000361 0.000000273 -0.000000257 9 7 0.000000185 -0.000000117 0.000000043 10 7 0.000000857 -0.000000571 0.000000337 11 6 -0.000000543 0.000000435 -0.000000339 12 6 -0.000000315 0.000000290 -0.000000391 13 6 -0.000000220 0.000000174 -0.000000240 14 6 -0.000000129 0.000000145 -0.000000079 15 6 -0.000000306 0.000000173 0.000000061 16 6 -0.000000385 0.000000200 0.000000071 17 6 -0.000000488 0.000000179 0.000000178 18 6 -0.000000527 0.000000224 0.000000290 19 6 -0.000000439 0.000000164 0.000000249 20 6 -0.000000441 0.000000125 0.000000054 21 6 -0.000000056 0.000000017 -0.000000030 22 6 0.000000081 -0.000000012 -0.000000038 23 6 0.000000305 -0.000000158 -0.000000044 24 6 0.000000290 -0.000000168 -0.000000012 25 6 0.000000432 -0.000000276 0.000000094 26 6 0.000000566 -0.000000347 0.000000034 27 6 0.000000681 -0.000000415 0.000000128 28 6 0.000000650 -0.000000415 0.000000227 29 6 0.000000505 -0.000000352 0.000000225 30 6 0.000000407 -0.000000272 0.000000164 31 6 0.000000768 -0.000000535 0.000000215 32 1 -0.000000653 0.000000467 -0.000000311 33 1 -0.000000264 0.000000286 -0.000000402 34 1 -0.000000340 0.000000200 0.000000040 35 1 -0.000000606 0.000000211 0.000000395 36 1 -0.000000067 0.000000034 0.000000025 37 1 0.000000402 -0.000000186 -0.000000113 38 1 0.000000589 -0.000000306 -0.000000028 39 1 0.000000783 -0.000000456 0.000000071 40 1 0.000000498 -0.000000385 0.000000298 41 1 0.000000297 -0.000000235 0.000000189 42 1 -0.000000216 0.000000183 -0.000000196 43 1 -0.000000135 0.000000178 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000014 Search for a local minimum. Step number 232 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 232 DE= 2.46D-11 DEPred=-3.44D-12 R=-7.14D+00 Trust test=-7.14D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.09917159D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002419 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 -0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 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2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 -0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 0.00000 0.00000 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-3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08456 0.00000 0.00000 0.00004 0.00004 -3.08453 D80 0.05681 0.00000 0.00000 0.00004 0.00004 0.05685 D81 0.06742 0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07438 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.926002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176971 5.324020 7.730575 2 9 0 -0.344253 7.440162 1.384533 3 9 0 2.915356 10.184018 4.809391 4 8 0 2.686182 5.923226 5.016099 5 1 0 1.735406 5.738939 4.989466 6 7 0 5.236107 6.059177 1.637514 7 7 0 4.965884 8.136658 2.516512 8 7 0 4.761266 7.181193 3.467746 9 7 0 1.865142 7.709363 8.759097 10 7 0 -0.067845 9.174041 15.990753 11 6 0 5.245781 7.410728 1.445528 12 6 0 4.924330 5.954571 2.918374 13 6 0 4.394759 7.545817 4.820638 14 6 0 2.881728 7.326967 5.121204 15 6 0 1.988129 8.114304 4.089122 16 6 0 1.182031 7.417228 3.178970 17 6 0 0.432389 8.130342 2.249844 18 6 0 0.407834 9.530792 2.237803 19 6 0 1.238046 10.189716 3.119849 20 6 0 2.024339 9.510130 4.007809 21 6 0 2.527477 7.837071 6.468329 22 6 0 2.183979 7.111990 7.598934 23 6 0 1.745900 5.482403 9.372282 24 6 0 1.628203 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077577 6.425056 12.172561 27 6 0 0.734537 6.900029 13.431554 28 6 0 0.573809 8.280420 13.638679 29 6 0 0.762314 9.173457 12.570016 30 6 0 1.104875 8.688511 11.315136 31 6 0 0.219765 8.774271 14.936544 32 1 0 5.470911 7.871222 0.493522 33 1 0 4.804867 5.041984 3.483013 34 1 0 1.166299 6.335718 3.134647 35 1 0 -0.299555 10.040788 1.586731 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592150 4.604222 9.982734 38 1 0 1.201876 5.356306 12.037511 39 1 0 0.591754 6.210781 14.256198 40 1 0 0.638822 10.238799 12.729908 41 1 0 1.251176 9.371924 10.487406 42 1 0 4.648196 8.594786 4.955047 43 1 0 4.966106 6.936345 5.525248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148907 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857416 5.754262 5.697456 4.235025 4.857267 7 N 6.547933 5.473942 3.695085 4.042804 4.722346 8 N 5.319717 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703122 4.777766 4.227816 4.255529 10 N 9.385756 14.711369 11.616471 11.772659 11.665332 11 C 7.298888 5.590444 4.943440 4.638232 5.260904 12 C 5.576993 5.684858 5.049767 3.067693 3.808564 13 C 4.280502 5.854589 3.024710 2.364370 3.219545 14 C 3.364119 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552812 16 C 5.107693 2.355859 3.649358 2.805272 2.529974 17 C 6.399798 1.352140 4.115093 4.195606 3.862925 18 C 7.141241 2.380008 3.650675 5.091594 4.869522 19 C 6.768706 3.615942 2.380746 4.888334 4.853066 20 C 5.604088 4.095921 1.374980 3.784253 3.907559 21 C 2.833998 5.852294 2.900118 2.407689 2.686368 22 C 1.792823 6.717025 4.213528 2.887283 2.982584 23 C 1.704732 8.485617 6.655283 4.478257 4.390330 24 C 2.575649 8.616450 6.110572 4.933669 4.883935 25 C 4.012792 9.845779 7.107446 6.396317 6.323454 26 C 4.706611 10.928567 8.468973 7.352169 7.245713 27 C 6.088151 12.107280 9.480626 8.693845 8.580135 28 C 6.798244 12.317181 9.330748 9.185171 9.089407 29 C 6.343470 11.372943 8.116904 8.445527 8.378995 30 C 5.031726 10.113120 6.916581 7.058696 7.007970 31 C 8.225624 13.629195 10.574159 10.612582 10.509747 32 H 8.349444 5.898800 5.523279 5.657129 6.222069 33 H 5.002716 6.055436 5.636493 2.759668 3.489518 34 H 4.813267 2.562121 4.546799 2.453580 2.029872 35 H 8.131907 2.608857 4.554306 6.134290 5.850263 36 H 3.780081 6.131690 2.227741 3.386185 3.645648 37 H 2.435641 9.258579 7.723243 5.253965 5.122581 38 H 4.416056 10.964438 8.859376 7.198943 7.078559 39 H 6.773700 12.964074 10.508468 9.478858 9.348952 40 H 7.177345 11.726735 8.241371 9.072965 9.020292 41 H 4.984249 9.441366 5.972341 6.624799 6.607602 42 H 4.950598 6.245500 2.355761 3.315187 4.079387 43 H 3.904143 6.752722 3.907097 2.546311 3.486871 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050060 6.983342 6.055155 0.000000 10 N 15.615689 14.421157 13.568989 7.627487 0.000000 11 C 1.365153 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822901 14.358757 13 C 3.612511 2.446277 1.448307 4.683714 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689112 12.124310 16 C 4.544878 3.908194 3.598614 5.629370 12.991935 17 C 5.266913 4.541336 4.596014 6.678352 13.789565 18 C 5.977012 4.774632 5.097621 6.925939 13.765797 19 C 5.936595 4.298354 4.646001 6.192457 12.976791 20 C 5.276631 3.572546 3.634059 5.083586 12.168859 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779559 5.883873 4.869693 1.343314 8.930028 23 C 8.505342 8.025893 6.844112 2.312913 7.792434 24 C 8.911347 8.073189 7.028853 1.348192 6.880465 25 C 10.334494 9.380524 8.392555 2.446184 5.404388 26 C 11.332010 10.549304 9.482358 3.731145 4.842262 27 C 12.651899 11.771648 10.750399 4.874951 3.516312 28 C 13.065178 11.958829 11.054002 5.079760 2.596639 29 C 12.216102 10.946137 10.139628 4.228818 3.520029 30 C 10.846051 9.624329 8.787646 2.840786 4.844833 31 C 14.470647 13.311251 12.437703 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508765 33 H 2.150934 3.246083 2.139708 6.602572 14.044956 34 H 4.345252 4.249979 3.708041 5.831786 13.223413 35 H 6.819043 5.675831 6.109616 7.846292 14.431937 36 H 6.330983 4.816761 4.216972 2.561370 9.748716 37 H 9.221606 8.922145 7.689549 3.348689 7.728850 38 H 11.177163 10.608843 9.457291 4.089596 5.640516 39 H 13.447088 12.675261 11.606775 5.838268 3.496379 40 H 12.713987 11.289638 10.589199 4.865104 3.502314 41 H 10.255465 8.880321 8.148354 2.475503 5.662667 42 H 4.216750 2.501452 2.055017 4.795848 12.015132 43 H 3.994596 3.239328 2.082120 4.546572 11.826865 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253929 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026422 3.610156 2.582516 1.401459 17 C 4.932901 5.035717 4.759309 3.858676 2.409051 18 C 5.341170 5.800971 5.148469 4.392152 2.816230 19 C 5.156363 5.618339 4.455079 3.860368 2.410280 20 C 4.620657 4.715805 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879555 5.545880 3.576966 2.583063 3.655375 23 C 8.876995 7.209597 5.656112 4.771183 5.907399 24 C 9.076755 7.634822 5.698004 4.821300 5.816437 25 C 10.440075 9.061151 7.016734 6.190188 7.090646 26 C 11.550529 10.032888 8.143131 7.334170 8.308108 27 C 12.817058 11.356726 9.378814 8.593872 9.504052 28 C 13.086505 11.800912 9.638317 8.875975 9.655150 29 C 12.122827 10.992625 8.711873 7.961548 8.634233 30 C 10.779100 9.621240 7.369368 6.586030 7.302405 31 C 14.461245 13.210604 11.012322 10.272373 11.010415 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079770 2.868206 3.406359 4.211951 34 H 4.544331 3.783496 3.837950 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015584 5.294538 2.917468 2.195691 2.687513 37 H 9.701000 7.926668 6.569235 5.719339 6.871110 38 H 11.522323 9.867788 8.189733 7.385168 8.449949 39 H 13.682584 12.140144 10.260359 9.483563 10.437562 40 H 12.512366 11.531972 9.160555 8.449956 8.999849 41 H 10.077635 9.080782 6.732685 5.969646 6.562221 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376345 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017686 22 C 4.542372 5.719953 6.143860 5.516284 4.321196 23 C 6.512957 7.711421 8.311479 7.842808 6.713992 24 C 6.612310 7.705746 8.076700 7.444529 6.350605 25 C 7.919044 8.924042 9.173562 8.481151 7.461418 26 C 9.048756 10.088834 10.430416 9.805611 8.779363 27 C 10.275370 11.253249 11.503379 10.835443 9.863224 28 C 10.512875 11.390701 11.470438 10.711321 9.816816 29 C 9.563067 10.378000 10.344466 9.516552 8.661261 30 C 8.235247 9.107321 9.142936 8.332711 7.410633 31 C 11.874682 12.704811 12.722646 11.944650 11.101136 32 H 5.080574 5.342145 5.606375 5.494558 5.187976 33 H 4.342714 5.493380 6.405766 6.273217 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922914 2.705106 37 H 7.373765 8.577655 9.255143 8.855639 7.743026 38 H 9.095138 10.202245 10.681344 10.143365 9.077820 39 H 11.158356 12.159878 12.469888 11.843474 10.861283 40 H 9.973803 10.692050 10.518502 9.628847 8.861468 41 H 7.565637 8.370745 8.294120 7.412817 6.527025 42 H 4.068832 5.030592 5.122518 4.188183 2.935939 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052624 4.755426 3.029326 2.516821 1.405214 27 C 7.251150 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283847 2.807752 29 C 6.490940 5.566187 4.981649 3.770207 2.428847 30 C 5.122526 4.178521 3.803251 2.488641 1.405682 31 C 8.826921 7.775722 6.642778 5.716901 4.240822 32 H 6.660577 7.865572 9.920410 10.076460 11.420407 33 H 4.680933 5.300451 6.650920 7.248796 8.696734 34 H 3.901321 4.644149 6.322355 6.649232 8.022106 35 H 6.056276 7.133890 9.250815 8.982448 10.017717 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943608 38 H 6.239166 4.873184 2.723106 2.752474 2.168672 39 H 8.187963 6.904095 5.071018 4.664931 3.412207 40 H 6.967257 6.204139 5.926430 4.637627 3.412122 41 H 4.487504 3.784270 4.076350 2.677294 2.150838 42 H 2.713228 3.906557 6.133695 5.936093 7.128258 43 H 2.765433 3.474371 5.223346 5.385118 6.698587 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561558 13.811920 14.033680 13.027218 11.697758 33 H 9.555827 10.908409 11.468516 10.769630 9.398364 34 H 9.038791 10.321393 10.698952 9.861143 8.512332 35 H 11.270751 12.297705 12.211106 11.068531 9.921841 36 H 6.274913 7.346565 7.334563 6.233376 4.932626 37 H 2.894057 4.230908 5.283690 5.316067 4.323673 38 H 1.084396 2.131864 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879728 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148404 1.083325 42 H 8.339638 9.488947 9.597131 8.568704 7.281115 43 H 7.718086 8.967562 9.323442 8.503252 7.176488 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889395 4.169563 0.000000 34 H 12.088310 5.278541 3.877406 0.000000 35 H 13.419809 6.261022 7.391823 4.274613 0.000000 36 H 8.653610 6.856085 5.465400 4.526666 5.863207 37 H 6.619138 10.759332 7.263578 7.076420 10.179768 38 H 4.588183 12.562370 9.287614 8.956645 11.550648 39 H 2.678195 14.696070 11.626604 11.137082 13.265699 40 H 2.681361 13.367260 11.395959 10.372140 11.184371 41 H 4.606064 10.951529 8.968758 7.955427 9.059480 42 H 10.921241 4.594084 3.848874 4.532201 6.157655 43 H 10.699449 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633434 2.222622 0.000000 39 H 8.349005 4.673790 2.454577 0.000000 40 H 6.552197 6.340683 4.963384 4.307750 0.000000 41 H 4.119618 4.806448 4.304700 4.963008 2.480980 42 H 2.700738 7.109266 8.516230 10.423512 8.900917 43 H 3.316838 6.057356 7.686060 9.792389 9.029879 41 42 43 41 H 0.000000 42 H 6.538401 0.000000 43 H 6.660012 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697299909 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000034 0.000020 -0.000011 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3396 2724. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3212 1095. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 0.000000150 -0.000000022 -0.000000136 2 9 -0.000000562 0.000000220 0.000000227 3 9 -0.000000299 0.000000153 0.000000064 4 8 -0.000000071 0.000000154 -0.000000139 5 1 -0.000000207 0.000000082 -0.000000065 6 7 -0.000000455 0.000000418 -0.000000468 7 7 -0.000000483 0.000000305 -0.000000221 8 7 -0.000000302 0.000000312 -0.000000314 9 7 0.000000185 -0.000000087 0.000000007 10 7 0.000000862 -0.000000590 0.000000289 11 6 -0.000000539 0.000000374 -0.000000301 12 6 -0.000000389 0.000000353 -0.000000310 13 6 -0.000000199 0.000000189 -0.000000231 14 6 -0.000000207 0.000000134 -0.000000106 15 6 -0.000000303 0.000000071 0.000000023 16 6 -0.000000343 0.000000175 0.000000112 17 6 -0.000000453 0.000000298 0.000000252 18 6 -0.000000514 0.000000206 0.000000301 19 6 -0.000000534 0.000000145 0.000000166 20 6 -0.000000308 0.000000177 0.000000160 21 6 -0.000000043 0.000000046 -0.000000032 22 6 0.000000082 -0.000000066 -0.000000012 23 6 0.000000316 -0.000000174 -0.000000097 24 6 0.000000321 -0.000000181 0.000000045 25 6 0.000000421 -0.000000246 0.000000058 26 6 0.000000555 -0.000000329 0.000000071 27 6 0.000000661 -0.000000385 0.000000089 28 6 0.000000649 -0.000000439 0.000000189 29 6 0.000000527 -0.000000383 0.000000256 30 6 0.000000408 -0.000000271 0.000000166 31 6 0.000000772 -0.000000501 0.000000279 32 1 -0.000000650 0.000000457 -0.000000314 33 1 -0.000000264 0.000000249 -0.000000408 34 1 -0.000000340 0.000000174 0.000000019 35 1 -0.000000593 0.000000219 0.000000393 36 1 -0.000000078 0.000000028 0.000000056 37 1 0.000000397 -0.000000206 -0.000000100 38 1 0.000000575 -0.000000338 -0.000000038 39 1 0.000000772 -0.000000472 0.000000082 40 1 0.000000505 -0.000000364 0.000000302 41 1 0.000000312 -0.000000225 0.000000189 42 1 -0.000000235 0.000000186 -0.000000186 43 1 -0.000000102 0.000000152 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000018 Search for a local minimum. Step number 233 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 233 DE= 1.82D-12 DEPred=-2.93D-12 R=-6.22D-01 Trust test=-6.22D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.10112057D-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= 8.59074049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003288 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 -0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 -0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 -0.00000 -0.00000 2.80320 R23 2.64837 -0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 -0.00000 0.00000 -0.00000 -0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 -0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 -0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 -0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 -0.00000 -0.00000 1.95407 A24 1.93278 0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 0.00000 0.00000 0.00000 0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 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2.09136 A64 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A65 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A66 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A68 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A69 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A70 2.10766 -0.00000 0.00000 0.00000 0.00000 2.10766 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09857 A73 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00527 D2 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D3 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D4 3.13350 -0.00000 0.00000 0.00001 0.00001 3.13351 D5 -2.91607 -0.00000 0.00000 0.00000 0.00000 -2.91607 D6 -0.82232 -0.00000 0.00000 0.00000 0.00000 -0.82232 D7 1.26328 0.00000 0.00000 0.00000 0.00000 1.26328 D8 0.00272 0.00000 0.00000 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-3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12467 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04394 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98338 -0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10062 -0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 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0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00001 -0.00001 -3.12660 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08453 -0.00000 0.00000 -0.00005 -0.00005 -3.08458 D80 0.05685 -0.00000 0.00000 -0.00005 -0.00005 0.05680 D81 0.06746 -0.00000 0.00000 -0.00005 -0.00005 0.06741 D82 -3.07435 -0.00000 0.00000 -0.00005 -0.00005 -3.07440 D83 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D84 0.00758 -0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D86 -3.13380 -0.00000 0.00000 -0.00001 -0.00001 -3.13381 D87 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D90 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D91 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D94 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00423 D95 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D97 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D98 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D99 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.308476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730579 2 9 0 -0.344253 7.440133 1.384537 3 9 0 2.915338 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016103 5 1 0 1.735419 5.738931 4.989469 6 7 0 5.236109 6.059198 1.637508 7 7 0 4.965880 8.136675 2.516511 8 7 0 4.761267 7.181207 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174048 15.990752 11 6 0 5.245778 7.410749 1.445525 12 6 0 4.924335 5.954588 2.918368 13 6 0 4.394761 7.545826 4.820637 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114296 4.089123 16 6 0 1.182033 7.417212 3.178973 17 6 0 0.432385 8.130320 2.249847 18 6 0 0.407820 9.530770 2.237804 19 6 0 1.238026 10.189701 3.119848 20 6 0 2.024326 9.510122 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183985 7.111988 7.598936 23 6 0 1.745909 5.482401 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077519 6.425053 12.172549 27 6 0 0.734479 6.900027 13.431541 28 6 0 0.573810 8.280423 13.638678 29 6 0 0.762372 9.173463 12.570028 30 6 0 1.104932 8.688515 11.315148 31 6 0 0.219766 8.774276 14.936543 32 1 0 5.470905 7.871246 0.493520 33 1 0 4.804876 5.041998 3.483004 34 1 0 1.166309 6.335702 3.134651 35 1 0 -0.299574 10.040760 1.586731 36 1 0 2.528197 8.913194 6.597673 37 1 0 1.592166 4.604220 9.982739 38 1 0 1.201768 5.356298 12.037489 39 1 0 0.591650 6.210776 14.256174 40 1 0 0.638924 10.238809 12.729929 41 1 0 1.251276 9.371931 10.487429 42 1 0 4.648191 8.594797 4.955047 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967181 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857423 5.754252 5.697451 4.235028 4.857267 7 N 6.547937 5.473942 3.695081 4.042807 4.722348 8 N 5.319722 5.520246 3.771517 2.878518 3.681245 9 N 2.616287 7.703121 4.777765 4.227816 4.255530 10 N 9.385757 14.711368 11.616467 11.772659 11.665333 11 C 7.298893 5.590441 4.943435 4.638235 5.260906 12 C 5.577000 5.684848 5.049763 3.067694 3.808563 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552810 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115092 4.195605 3.862923 18 C 7.141238 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853064 20 C 5.604086 4.095921 1.374979 3.784253 3.907557 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717024 4.213528 2.887283 2.982585 23 C 1.704732 8.485612 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845775 7.107444 6.396317 6.323454 26 C 4.706612 10.928541 8.468975 7.352169 7.245704 27 C 6.088152 12.107257 9.480626 8.693845 8.580129 28 C 6.798245 12.317179 9.330745 9.185171 9.089408 29 C 6.343471 11.372962 8.116897 8.445528 8.379004 30 C 5.031726 10.113141 6.916575 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349449 5.898799 5.523274 5.657133 6.222072 33 H 5.002723 6.055423 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131693 2.227742 3.386186 3.645650 37 H 2.435641 9.258574 7.723243 5.253964 5.122581 38 H 4.416057 10.964393 8.859381 7.198943 7.078543 39 H 6.773701 12.964038 10.508470 9.478857 9.348940 40 H 7.177346 11.726770 8.241361 9.072966 9.020306 41 H 4.984250 9.441408 5.972331 6.624800 6.607620 42 H 4.950599 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752720 3.907100 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585487 12 C 1.322403 2.219171 1.353883 6.822903 14.358760 13 C 3.612512 2.446277 1.448307 4.683715 12.138262 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558864 3.367585 2.991167 4.689111 12.124308 16 C 4.544871 3.908194 3.598611 5.629369 12.991934 17 C 5.266904 4.541336 4.596010 6.678350 13.789563 18 C 5.977002 4.774631 5.097617 6.925938 13.765794 19 C 5.936586 4.298352 4.645997 6.192455 12.976787 20 C 5.276624 3.572544 3.634056 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779562 5.883873 4.869695 1.343314 8.930028 23 C 8.505350 8.025897 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392558 2.446184 5.404389 26 C 11.332026 10.549316 9.482374 3.731146 4.842262 27 C 12.651913 11.771658 10.750412 4.874951 3.516312 28 C 13.065182 11.958827 11.054004 5.079759 2.596639 29 C 12.216095 10.946123 10.139618 4.228816 3.520029 30 C 10.846043 9.624316 8.787635 2.840784 4.844833 31 C 14.470649 13.311248 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508761 33 H 2.150934 3.246083 2.139708 6.602577 14.044962 34 H 4.345246 4.249981 3.708039 5.831786 13.223414 35 H 6.819032 5.675829 6.109612 7.846290 14.431933 36 H 6.330981 4.816758 4.216971 2.561369 9.748713 37 H 9.221614 8.922149 7.689553 3.348689 7.728853 38 H 11.177190 10.608866 9.457318 4.089599 5.640515 39 H 13.447109 12.675278 11.606795 5.838270 3.496379 40 H 12.713972 11.289616 10.589180 4.865102 3.502314 41 H 10.255447 8.880297 8.148331 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795847 12.015128 43 H 3.994597 3.239327 2.082121 4.546576 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253926 3.828358 2.578790 1.575948 0.000000 16 C 4.418021 4.026414 3.610156 2.582516 1.401459 17 C 4.932897 5.035707 4.759309 3.858676 2.409051 18 C 5.341164 5.800962 5.148469 4.392152 2.816230 19 C 5.156356 5.618332 4.455079 3.860368 2.410280 20 C 4.620652 4.715799 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507281 1.483390 2.455277 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209604 5.656115 4.771184 5.907397 24 C 9.076758 7.634828 5.698007 4.821300 5.816436 25 C 10.440077 9.061157 7.016736 6.190188 7.090644 26 C 11.550542 10.032906 8.143147 7.334172 8.308100 27 C 12.817069 11.356741 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122816 10.992618 8.711861 7.961545 8.634238 30 C 10.779089 9.621233 7.369355 6.586028 7.302410 31 C 14.461244 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330622 5.011704 33 H 3.155424 1.079771 2.868207 3.406357 4.211944 34 H 4.544330 3.783488 3.837949 2.805651 2.179403 35 H 6.139041 6.764561 6.222509 5.475206 3.899590 36 H 6.015581 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926675 6.569238 5.719339 6.871108 38 H 11.522347 9.867817 8.189761 7.385173 8.449936 39 H 13.682602 12.140167 10.260380 9.483566 10.437551 40 H 12.512346 11.531957 9.160534 8.449952 8.999857 41 H 10.077614 9.080764 6.732658 5.969641 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025827 4.290675 3.017687 22 C 4.542372 5.719952 6.143859 5.516283 4.321195 23 C 6.512954 7.711417 8.311474 7.842804 6.713990 24 C 6.612308 7.705743 8.076696 7.444526 6.350603 25 C 7.919042 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088813 10.430395 9.805597 8.779355 27 C 10.275356 11.253230 11.503360 10.835429 9.863216 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563078 10.378015 10.344479 9.516558 8.661263 30 C 8.235260 9.107337 9.142951 8.332719 7.410636 31 C 11.874681 12.704808 12.722643 11.944646 11.101133 32 H 5.080573 5.342143 5.606369 5.494551 5.187971 33 H 4.342703 5.493368 6.405755 6.273208 5.288763 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373762 8.577651 9.255139 8.855635 7.743024 38 H 9.095112 10.202210 10.681311 10.143343 9.077809 39 H 11.158335 12.159849 12.469859 11.843454 10.861273 40 H 9.973823 10.692077 10.518528 9.628862 8.861473 41 H 7.565662 8.370779 8.294152 7.412838 6.527034 42 H 4.068833 5.030594 5.122520 4.188186 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029326 2.516822 1.405214 27 C 7.251152 6.013758 4.417037 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770208 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300455 6.650929 7.248804 8.696741 34 H 3.901322 4.644149 6.322353 6.649231 8.022105 35 H 6.056277 7.133889 9.250810 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940409 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239172 4.873187 2.723105 2.752474 2.168672 39 H 8.187966 6.904096 5.071018 4.664931 3.412207 40 H 6.967252 6.204137 5.926433 4.637627 3.412122 41 H 4.487498 3.784267 4.076352 2.677294 2.150838 42 H 2.713226 3.906556 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027206 11.697747 33 H 9.555847 10.908427 11.468523 10.769626 9.398359 34 H 9.038776 10.321380 10.698953 9.861156 8.512346 35 H 11.270726 12.297682 12.211102 11.068548 9.921860 36 H 6.274915 7.346566 7.334561 6.233371 4.932620 37 H 2.894056 4.230910 5.283693 5.316071 4.323677 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878812 3.403046 2.148403 1.083325 42 H 8.339654 9.488959 9.597128 8.568686 7.281096 43 H 7.718112 8.967584 9.323446 8.503238 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889402 4.169563 0.000000 34 H 12.088311 5.278542 3.877395 0.000000 35 H 13.419805 6.261016 7.391812 4.274613 0.000000 36 H 8.653607 6.856082 5.465399 4.526668 5.863210 37 H 6.619141 10.759337 7.263587 7.076418 10.179763 38 H 4.588183 12.562392 9.287646 8.956618 11.550608 39 H 2.678195 14.696086 11.626629 11.137061 13.265664 40 H 2.681361 13.367240 11.395947 10.372162 11.184403 41 H 4.606064 10.951508 8.968743 7.955454 9.059519 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790222 4.529264 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633440 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340688 4.963384 4.307750 0.000000 41 H 4.119608 4.806452 4.304700 4.963008 2.480980 42 H 2.700735 7.109267 8.516260 10.423534 8.900887 43 H 3.316839 6.057362 7.686104 9.792422 9.029852 41 42 43 41 H 0.000000 42 H 6.538365 0.000000 43 H 6.659978 1.782308 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): 0.3101732 0.0577593 0.0546124 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 2787.1698974791 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000046 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3392. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1969 1852. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 6 cycles NFock= 6 Conv=0.30D-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 0.000000154 -0.000000077 -0.000000111 2 9 -0.000000530 0.000000245 0.000000261 3 9 -0.000000213 0.000000181 0.000000140 4 8 -0.000000217 0.000000089 -0.000000158 5 1 -0.000000049 0.000000108 -0.000000057 6 7 -0.000000500 0.000000390 -0.000000350 7 7 -0.000000427 0.000000336 -0.000000256 8 7 -0.000000370 0.000000274 -0.000000253 9 7 0.000000174 -0.000000135 0.000000086 10 7 0.000000860 -0.000000572 0.000000334 11 6 -0.000000544 0.000000418 -0.000000348 12 6 -0.000000306 0.000000267 -0.000000405 13 6 -0.000000218 0.000000173 -0.000000245 14 6 -0.000000118 0.000000123 -0.000000087 15 6 -0.000000284 0.000000176 0.000000093 16 6 -0.000000406 0.000000187 0.000000048 17 6 -0.000000503 0.000000157 0.000000162 18 6 -0.000000541 0.000000213 0.000000276 19 6 -0.000000419 0.000000209 0.000000273 20 6 -0.000000460 0.000000123 0.000000027 21 6 -0.000000058 0.000000015 -0.000000025 22 6 0.000000077 -0.000000020 -0.000000026 23 6 0.000000305 -0.000000119 -0.000000042 24 6 0.000000297 -0.000000196 -0.000000044 25 6 0.000000434 -0.000000290 0.000000094 26 6 0.000000571 -0.000000339 -0.000000001 27 6 0.000000687 -0.000000461 0.000000117 28 6 0.000000655 -0.000000423 0.000000214 29 6 0.000000512 -0.000000324 0.000000187 30 6 0.000000413 -0.000000297 0.000000156 31 6 0.000000748 -0.000000514 0.000000272 32 1 -0.000000654 0.000000470 -0.000000310 33 1 -0.000000264 0.000000292 -0.000000402 34 1 -0.000000337 0.000000197 0.000000045 35 1 -0.000000612 0.000000216 0.000000391 36 1 -0.000000066 0.000000051 0.000000021 37 1 0.000000406 -0.000000158 -0.000000135 38 1 0.000000587 -0.000000289 -0.000000020 39 1 0.000000780 -0.000000453 0.000000078 40 1 0.000000497 -0.000000380 0.000000305 41 1 0.000000295 -0.000000235 0.000000196 42 1 -0.000000216 0.000000192 -0.000000196 43 1 -0.000000138 0.000000180 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000018 Search for a local minimum. Step number 234 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 234 DE= -1.96D-11 DEPred=-5.31D-12 R= 3.68D+00 Trust test= 3.68D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.62253965D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002173 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 -0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 -0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 -0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 -0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 -0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 -0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39158 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08734 0.00000 0.00000 0.00000 0.00000 -3.08734 D28 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D29 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D30 1.12468 -0.00000 0.00000 -0.00000 -0.00000 1.12468 D31 -0.97824 -0.00000 0.00000 -0.00000 -0.00000 -0.97824 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06661 0.00000 0.00000 -0.00000 -0.00000 -3.06661 D34 1.11366 -0.00000 0.00000 -0.00000 -0.00000 1.11365 D35 -0.95204 0.00000 0.00000 -0.00000 -0.00000 -0.95204 D36 -0.98337 -0.00000 0.00000 -0.00000 -0.00000 -0.98337 D37 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 -0.00000 -0.00000 1.13120 D39 -0.04854 0.00000 0.00000 0.00000 0.00000 -0.04854 D40 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 0.00000 0.00000 1.98463 D42 -1.10063 -0.00000 0.00000 0.00000 0.00000 -1.10063 D43 -2.18762 0.00000 0.00000 0.00000 0.00000 -2.18761 D44 1.01031 0.00000 0.00000 0.00000 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-3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12660 -0.00000 0.00000 0.00000 0.00000 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08458 0.00000 0.00000 0.00003 0.00003 -3.08454 D80 0.05680 0.00000 0.00000 0.00003 0.00003 0.05683 D81 0.06741 0.00000 0.00000 0.00003 0.00003 0.06745 D82 -3.07440 0.00000 0.00000 0.00003 0.00003 -3.07436 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00757 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D98 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.464763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176976 5.324019 7.730576 2 9 0 -0.344254 7.440153 1.384536 3 9 0 2.915350 10.184019 4.809390 4 8 0 2.686187 5.923225 5.016100 5 1 0 1.735411 5.738936 4.989467 6 7 0 5.236108 6.059183 1.637512 7 7 0 4.965882 8.136663 2.516510 8 7 0 4.761267 7.181198 3.467744 9 7 0 1.865143 7.709363 8.759098 10 7 0 -0.067845 9.174043 15.990752 11 6 0 5.245780 7.410734 1.445526 12 6 0 4.924333 5.954576 2.918372 13 6 0 4.394760 7.545820 4.820637 14 6 0 2.881730 7.326967 5.121204 15 6 0 1.988128 8.114302 4.089123 16 6 0 1.182031 7.417223 3.178972 17 6 0 0.432386 8.130335 2.249846 18 6 0 0.407828 9.530785 2.237805 19 6 0 1.238038 10.189712 3.119850 20 6 0 2.024334 9.510128 4.007810 21 6 0 2.527478 7.837071 6.468330 22 6 0 2.183981 7.111989 7.598934 23 6 0 1.745903 5.482402 9.372283 24 6 0 1.628204 6.826045 9.749669 25 6 0 1.266181 7.309284 11.096831 26 6 0 1.077557 6.425055 12.172557 27 6 0 0.734517 6.900028 13.431549 28 6 0 0.573809 8.280421 13.638678 29 6 0 0.762334 9.173459 12.570020 30 6 0 1.104895 8.688512 11.315139 31 6 0 0.219765 8.774273 14.936544 32 1 0 5.470908 7.871228 0.493520 33 1 0 4.804872 5.041988 3.483011 34 1 0 1.166302 6.335713 3.134649 35 1 0 -0.299563 10.040779 1.586733 36 1 0 2.528200 8.913195 6.597672 37 1 0 1.592155 4.604221 9.982736 38 1 0 1.201839 5.356303 12.037503 39 1 0 0.591718 6.210779 14.256189 40 1 0 0.638856 10.238803 12.729915 41 1 0 1.251210 9.371926 10.487414 42 1 0 4.648195 8.594790 4.955046 43 1 0 4.966109 6.936350 5.525246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148905 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807279 4.496073 4.602547 0.968837 0.000000 6 N 6.857418 5.754261 5.697455 4.235025 4.857267 7 N 6.547934 5.473942 3.695084 4.042804 4.722346 8 N 5.319718 5.520250 3.771519 2.878516 3.681244 9 N 2.616287 7.703120 4.777766 4.227817 4.255529 10 N 9.385756 14.711367 11.616470 11.772659 11.665332 11 C 7.298890 5.590444 4.943439 4.638232 5.260904 12 C 5.576995 5.684857 5.049766 3.067693 3.808563 13 C 4.280504 5.854589 3.024710 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591462 3.634456 2.379549 2.479393 2.552811 16 C 5.107692 2.355859 3.649358 2.805272 2.529974 17 C 6.399797 1.352140 4.115093 4.195606 3.862924 18 C 7.141239 2.380008 3.650675 5.091594 4.869521 19 C 6.768704 3.615942 2.380746 4.888334 4.853066 20 C 5.604087 4.095921 1.374980 3.784253 3.907558 21 C 2.833998 5.852294 2.900119 2.407689 2.686368 22 C 1.792823 6.717023 4.213528 2.887283 2.982584 23 C 1.704732 8.485614 6.655283 4.478257 4.390330 24 C 2.575649 8.616447 6.110572 4.933669 4.883935 25 C 4.012792 9.845776 7.107445 6.396317 6.323454 26 C 4.706612 10.928557 8.468974 7.352169 7.245710 27 C 6.088151 12.107271 9.480626 8.693846 8.580133 28 C 6.798244 12.317178 9.330747 9.185171 9.089407 29 C 6.343470 11.372947 8.116901 8.445528 8.378998 30 C 5.031726 10.113126 6.916579 7.058697 7.007973 31 C 8.225624 13.629193 10.574157 10.612583 10.509747 32 H 8.349445 5.898800 5.523278 5.657129 6.222069 33 H 5.002718 6.055435 5.636492 2.759668 3.489518 34 H 4.813266 2.562121 4.546799 2.453580 2.029871 35 H 8.131904 2.608857 4.554306 6.134290 5.850262 36 H 3.780081 6.131691 2.227741 3.386185 3.645649 37 H 2.435641 9.258575 7.723243 5.253965 5.122581 38 H 4.416056 10.964421 8.859378 7.198944 7.078554 39 H 6.773700 12.964060 10.508469 9.478858 9.348947 40 H 7.177346 11.726745 8.241367 9.072966 9.020297 41 H 4.984250 9.441378 5.972337 6.624800 6.607608 42 H 4.950599 6.245500 2.355762 3.315187 4.079387 43 H 3.904145 6.752722 3.907098 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271911 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050061 6.983342 6.055155 0.000000 10 N 15.615690 14.421157 13.568990 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585489 12 C 1.322403 2.219171 1.353883 6.822902 14.358758 13 C 3.612511 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432743 2.507556 3.796570 11.413096 15 C 4.558869 3.367585 2.991169 4.689111 12.124309 16 C 4.544878 3.908194 3.598614 5.629369 12.991933 17 C 5.266913 4.541336 4.596014 6.678350 13.789563 18 C 5.977011 4.774632 5.097621 6.925937 13.765794 19 C 5.936595 4.298354 4.646001 6.192455 12.976788 20 C 5.276630 3.572546 3.634059 5.083585 12.168857 21 C 5.816731 4.653219 3.797827 2.388015 9.959906 22 C 6.779560 5.883873 4.869694 1.343314 8.930028 23 C 8.505345 8.025894 6.844114 2.312913 7.792434 24 C 8.911349 8.073190 7.028854 1.348192 6.880465 25 C 10.334495 9.380525 8.392556 2.446184 5.404389 26 C 11.332015 10.549308 9.482364 3.731145 4.842262 27 C 12.651903 11.771652 10.750404 4.874951 3.516312 28 C 13.065180 11.958829 11.054003 5.079760 2.596639 29 C 12.216100 10.946133 10.139625 4.228817 3.520029 30 C 10.846049 9.624325 8.787643 2.840785 4.844834 31 C 14.470648 13.311251 12.437704 6.480906 1.163569 32 H 2.155773 2.101903 3.134604 9.019285 16.508764 33 H 2.150934 3.246083 2.139708 6.602574 14.044958 34 H 4.345252 4.249980 3.708041 5.831785 13.223412 35 H 6.819043 5.675831 6.109616 7.846290 14.431933 36 H 6.330983 4.816760 4.216972 2.561370 9.748715 37 H 9.221608 8.922146 7.689550 3.348689 7.728851 38 H 11.177172 10.608851 9.457300 4.089597 5.640516 39 H 13.447095 12.675267 11.606782 5.838269 3.496379 40 H 12.713982 11.289631 10.589193 4.865103 3.502314 41 H 10.255459 8.880313 8.148346 2.475501 5.662667 42 H 4.216750 2.501452 2.055017 4.795849 12.015131 43 H 3.994596 3.239328 2.082120 4.546573 11.826866 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302749 1.558043 0.000000 15 C 4.253928 3.828364 2.578791 1.575948 0.000000 16 C 4.418023 4.026421 3.610156 2.582516 1.401459 17 C 4.932901 5.035716 4.759309 3.858676 2.409051 18 C 5.341170 5.800970 5.148469 4.392152 2.816230 19 C 5.156362 5.618339 4.455079 3.860368 2.410280 20 C 4.620656 4.715804 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879556 5.545881 3.576967 2.583063 3.655375 23 C 8.876997 7.209599 5.656113 4.771184 5.907398 24 C 9.076756 7.634824 5.698006 4.821300 5.816436 25 C 10.440076 9.061153 7.016735 6.190188 7.090644 26 C 11.550534 10.032894 8.143137 7.334171 8.308104 27 C 12.817062 11.356731 9.378819 8.593872 9.504048 28 C 13.086506 11.800914 9.638317 8.875975 9.655149 29 C 12.122824 10.992622 8.711870 7.961547 8.634234 30 C 10.779096 9.621238 7.369364 6.586029 7.302406 31 C 14.461245 13.210605 11.012323 10.272373 11.010414 32 H 1.081227 3.138822 4.470785 5.330621 5.011706 33 H 3.155424 1.079771 2.868206 3.406359 4.211950 34 H 4.544331 3.783495 3.837950 2.805651 2.179403 35 H 6.139048 6.764570 6.222509 5.475206 3.899590 36 H 6.015583 5.294537 2.917468 2.195691 2.687513 37 H 9.701002 7.926670 6.569236 5.719339 6.871108 38 H 11.522331 9.867798 8.189743 7.385170 8.449944 39 H 13.682590 12.140152 10.260366 9.483564 10.437557 40 H 12.512360 11.531967 9.160548 8.449955 8.999851 41 H 10.077629 9.080776 6.732677 5.969645 6.562225 42 H 3.751777 3.345896 1.087489 2.180684 2.838423 43 H 4.116719 2.785932 1.092871 2.158811 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290674 3.017686 22 C 4.542371 5.719952 6.143859 5.516283 4.321196 23 C 6.512955 7.711419 8.311476 7.842806 6.713991 24 C 6.612308 7.705744 8.076697 7.444527 6.350604 25 C 7.919042 8.924039 9.173559 8.481149 7.461417 26 C 9.048750 10.088826 10.430407 9.805605 8.779360 27 C 10.275364 11.253241 11.503370 10.835437 9.863221 28 C 10.512873 11.390699 11.470435 10.711318 9.816814 29 C 9.563069 10.378003 10.344468 9.516553 8.661261 30 C 8.235251 9.107325 9.142939 8.332712 7.410634 31 C 11.874680 12.704808 12.722643 11.944647 11.101134 32 H 5.080574 5.342145 5.606374 5.494557 5.187976 33 H 4.342713 5.493379 6.405765 6.273216 5.288769 34 H 1.082532 2.131238 3.404130 3.854694 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967066 4.889672 4.887314 3.922915 2.705106 37 H 7.373763 8.577652 9.255140 8.855637 7.743025 38 H 9.095128 10.202232 10.681331 10.143357 9.077815 39 H 11.158348 12.159867 12.469877 11.843466 10.861279 40 H 9.973809 10.692058 10.518509 9.628851 8.861469 41 H 7.565644 8.370755 8.294129 7.412823 6.527028 42 H 4.068832 5.030593 5.122519 4.188184 2.935940 43 H 4.478335 5.719133 6.190015 5.501709 4.192968 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447904 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557674 1.476288 0.000000 26 C 6.052625 4.755426 3.029326 2.516821 1.405214 27 C 7.251151 6.013757 4.417036 3.789511 2.429211 28 C 7.444950 6.358962 5.234963 4.283848 2.807752 29 C 6.490939 5.566187 4.981649 3.770207 2.428847 30 C 5.122525 4.178521 3.803252 2.488641 1.405682 31 C 8.826921 7.775721 6.642778 5.716901 4.240822 32 H 6.660577 7.865573 9.920412 10.076461 11.420408 33 H 4.680933 5.300452 6.650923 7.248798 8.696736 34 H 3.901321 4.644149 6.322353 6.649230 8.022104 35 H 6.056276 7.133888 9.250812 8.982445 10.017713 36 H 1.083869 2.089343 4.481160 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234305 2.943609 38 H 6.239168 4.873185 2.723106 2.752474 2.168672 39 H 8.187964 6.904095 5.071018 4.664931 3.412207 40 H 6.967256 6.204138 5.926431 4.637627 3.412122 41 H 4.487502 3.784269 4.076350 2.677294 2.150838 42 H 2.713228 3.906558 6.133697 5.936094 7.128259 43 H 2.765434 3.474372 5.223349 5.385120 6.698589 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795541 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561562 13.811923 14.033680 13.027214 11.697755 33 H 9.555833 10.908415 11.468518 10.769628 9.398362 34 H 9.038785 10.321388 10.698951 9.861147 8.512336 35 H 11.270740 12.297695 12.211102 11.068534 9.921845 36 H 6.274914 7.346565 7.334563 6.233374 4.932624 37 H 2.894056 4.230909 5.283691 5.316068 4.323674 38 H 1.084396 2.131863 3.392440 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399105 3.878813 3.403046 2.148403 1.083325 42 H 8.339644 9.488952 9.597131 8.568699 7.281109 43 H 7.718095 8.967570 9.323443 8.503247 7.176483 31 32 33 34 35 31 C 0.000000 32 H 15.394509 0.000000 33 H 12.889397 4.169563 0.000000 34 H 12.088309 5.278541 3.877405 0.000000 35 H 13.419805 6.261022 7.391822 4.274613 0.000000 36 H 8.653609 6.856085 5.465399 4.526666 5.863207 37 H 6.619139 10.759334 7.263581 7.076419 10.179765 38 H 4.588183 12.562377 9.287625 8.956635 11.550633 39 H 2.678195 14.696076 11.626612 11.137074 13.265685 40 H 2.681361 13.367254 11.395955 10.372147 11.184379 41 H 4.606064 10.951523 8.968753 7.955435 9.059491 42 H 10.921241 4.594084 3.848874 4.532202 6.157656 43 H 10.699451 5.142673 2.790220 4.529266 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558965 0.000000 38 H 6.633436 2.222621 0.000000 39 H 8.349006 4.673790 2.454577 0.000000 40 H 6.552194 6.340684 4.963384 4.307750 0.000000 41 H 4.119615 4.806449 4.304700 4.963008 2.480980 42 H 2.700737 7.109267 8.516241 10.423521 8.900907 43 H 3.316838 6.057359 7.686075 9.792401 9.029870 41 42 43 41 H 0.000000 42 H 6.538390 0.000000 43 H 6.660001 1.782308 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): 0.3101729 0.0577594 0.0546124 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 2787.1697498602 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= -0.000031 0.000018 -0.000010 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2045 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2542 1390. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 Conv=0.30D-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 0.000000144 -0.000000026 -0.000000111 2 9 -0.000000562 0.000000220 0.000000226 3 9 -0.000000339 0.000000119 0.000000030 4 8 -0.000000075 0.000000143 -0.000000142 5 1 -0.000000199 0.000000089 -0.000000065 6 7 -0.000000468 0.000000402 -0.000000414 7 7 -0.000000475 0.000000354 -0.000000245 8 7 -0.000000306 0.000000273 -0.000000306 9 7 0.000000175 -0.000000115 0.000000039 10 7 0.000000861 -0.000000589 0.000000292 11 6 -0.000000540 0.000000375 -0.000000301 12 6 -0.000000377 0.000000324 -0.000000352 13 6 -0.000000198 0.000000199 -0.000000210 14 6 -0.000000207 0.000000101 -0.000000096 15 6 -0.000000288 0.000000135 0.000000040 16 6 -0.000000354 0.000000161 0.000000102 17 6 -0.000000481 0.000000228 0.000000225 18 6 -0.000000532 0.000000192 0.000000276 19 6 -0.000000473 0.000000217 0.000000236 20 6 -0.000000271 0.000000186 0.000000181 21 6 -0.000000048 0.000000053 -0.000000015 22 6 0.000000087 -0.000000062 -0.000000020 23 6 0.000000318 -0.000000141 -0.000000105 24 6 0.000000325 -0.000000186 0.000000026 25 6 0.000000424 -0.000000255 0.000000057 26 6 0.000000561 -0.000000314 0.000000046 27 6 0.000000669 -0.000000415 0.000000081 28 6 0.000000654 -0.000000441 0.000000171 29 6 0.000000528 -0.000000369 0.000000229 30 6 0.000000407 -0.000000293 0.000000170 31 6 0.000000764 -0.000000492 0.000000306 32 1 -0.000000649 0.000000463 -0.000000318 33 1 -0.000000263 0.000000267 -0.000000413 34 1 -0.000000338 0.000000165 0.000000020 35 1 -0.000000613 0.000000235 0.000000373 36 1 -0.000000077 0.000000026 0.000000049 37 1 0.000000400 -0.000000189 -0.000000114 38 1 0.000000576 -0.000000326 -0.000000030 39 1 0.000000773 -0.000000468 0.000000088 40 1 0.000000501 -0.000000366 0.000000306 41 1 0.000000307 -0.000000226 0.000000196 42 1 -0.000000236 0.000000192 -0.000000189 43 1 -0.000000104 0.000000154 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000012 Search for a local minimum. Step number 235 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 235 DE= -1.96D-11 DEPred=-2.46D-12 R= 7.93D+00 Trust test= 7.93D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.22883258D-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= 8.59074048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 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 3.38794 -0.00000 0.00000 -0.00000 -0.00000 3.38794 R2 3.22148 -0.00000 0.00000 -0.00000 -0.00000 3.22148 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.59833 -0.00000 0.00000 -0.00000 -0.00000 2.59833 R5 1.83084 0.00000 0.00000 0.00000 0.00000 1.83084 R6 2.68566 -0.00000 0.00000 -0.00000 -0.00000 2.68566 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49898 0.00000 0.00000 0.00000 0.00000 2.49898 R9 2.57698 -0.00000 0.00000 -0.00000 -0.00000 2.57698 R10 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R11 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R12 2.73690 0.00000 0.00000 0.00000 0.00000 2.73690 R13 2.53850 -0.00000 0.00000 -0.00000 -0.00000 2.53850 R14 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R15 2.19883 -0.00000 0.00000 -0.00000 -0.00000 2.19883 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R18 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R19 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R20 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R21 2.97811 -0.00000 0.00000 -0.00000 -0.00000 2.97811 R22 2.80320 0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R25 2.62785 0.00000 0.00000 0.00000 0.00000 2.62785 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64697 0.00000 0.00000 -0.00000 -0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 0.00000 0.00000 0.00000 0.00000 2.58317 R31 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R34 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R35 2.78978 -0.00000 0.00000 0.00000 0.00000 2.78978 R36 2.65547 -0.00000 0.00000 0.00000 0.00000 2.65547 R37 2.65635 -0.00000 0.00000 0.00000 0.00000 2.65635 R38 2.62416 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R39 2.04921 0.00000 0.00000 -0.00000 -0.00000 2.04921 R40 2.65519 0.00000 0.00000 -0.00000 -0.00000 2.65519 R41 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R42 2.65578 -0.00000 0.00000 -0.00000 -0.00000 2.65578 R43 2.70811 0.00000 0.00000 0.00000 0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R46 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.54984 -0.00000 0.00000 0.00000 0.00000 1.54984 A2 1.90175 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A3 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 A4 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A5 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A6 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A7 2.26219 -0.00000 0.00000 -0.00000 -0.00000 2.26219 A8 1.96591 -0.00000 0.00000 0.00000 0.00000 1.96591 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A11 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A12 1.92811 -0.00000 0.00000 -0.00000 -0.00000 1.92811 A13 2.21359 -0.00000 0.00000 -0.00000 -0.00000 2.21359 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97207 -0.00000 0.00000 -0.00000 -0.00000 1.97207 A16 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87478 A17 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A18 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A19 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83184 0.00000 0.00000 0.00000 0.00000 1.83184 A22 1.94659 -0.00000 0.00000 -0.00000 -0.00000 1.94659 A23 1.95407 -0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A25 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A26 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A27 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A28 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 A29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 A30 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A31 2.13161 0.00000 0.00000 0.00000 0.00000 2.13161 A32 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 A33 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A34 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A35 2.12693 0.00000 0.00000 0.00000 0.00000 2.12693 A36 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 A37 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A38 2.15327 -0.00000 0.00000 -0.00000 -0.00000 2.15327 A39 2.12266 -0.00000 0.00000 0.00000 0.00000 2.12266 A40 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A41 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 -0.00000 0.00000 -0.00000 -0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 0.00000 0.00000 0.00000 0.00000 2.03715 A45 2.00658 -0.00000 0.00000 -0.00000 -0.00000 2.00658 A46 1.95968 0.00000 0.00000 0.00000 0.00000 1.95968 A47 2.19253 -0.00000 0.00000 0.00000 0.00000 2.19253 A48 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A49 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A50 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A51 2.23384 -0.00000 0.00000 0.00000 0.00000 2.23384 A52 1.99962 -0.00000 0.00000 -0.00000 -0.00000 1.99962 A53 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A54 2.19015 0.00000 0.00000 0.00000 0.00000 2.19016 A55 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A58 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A59 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A62 2.09981 0.00000 0.00000 -0.00000 -0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00272 D9 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D10 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D11 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D12 -0.00304 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D13 -3.11962 -0.00000 0.00000 0.00000 0.00000 -3.11962 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D18 3.11876 0.00000 0.00000 -0.00000 -0.00000 3.11876 D19 -0.02068 -0.00000 0.00000 -0.00000 -0.00000 -0.02068 D20 1.79837 -0.00000 0.00000 0.00000 0.00000 1.79837 D21 -0.31678 0.00000 0.00000 0.00000 0.00000 -0.31678 D22 -2.39158 0.00000 0.00000 0.00000 0.00000 -2.39157 D23 -1.31262 -0.00000 0.00000 0.00000 0.00000 -1.31261 D24 2.85542 0.00000 0.00000 0.00000 0.00000 2.85542 D25 0.78063 0.00000 0.00000 0.00000 0.00000 0.78063 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D29 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D30 1.12468 0.00000 0.00000 0.00000 0.00000 1.12468 D31 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06661 -0.00000 0.00000 0.00000 0.00000 -3.06661 D34 1.11365 0.00000 0.00000 0.00000 0.00000 1.11366 D35 -0.95204 -0.00000 0.00000 0.00000 0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 0.00000 0.00000 -0.98337 D37 -3.08629 0.00000 0.00000 0.00000 0.00000 -3.08629 D38 1.13120 0.00000 0.00000 0.00000 0.00000 1.13120 D39 -0.04854 -0.00000 0.00000 -0.00000 -0.00000 -0.04854 D40 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D41 1.98463 0.00000 0.00000 -0.00000 -0.00000 1.98463 D42 -1.10063 0.00000 0.00000 -0.00000 -0.00000 -1.10063 D43 -2.18761 -0.00000 0.00000 -0.00000 -0.00000 -2.18762 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 0.00000 -0.00000 -0.00000 0.12343 D46 -3.01180 -0.00000 0.00000 -0.00000 -0.00000 -3.01180 D47 -1.91764 -0.00000 0.00000 -0.00000 -0.00000 -1.91764 D48 1.23032 -0.00000 0.00000 -0.00000 -0.00000 1.23032 D49 2.25780 -0.00000 0.00000 -0.00000 -0.00000 2.25780 D50 -0.87743 -0.00000 0.00000 -0.00000 -0.00000 -0.87743 D51 -3.10763 -0.00000 0.00000 -0.00000 -0.00000 -3.10763 D52 -0.03047 -0.00000 0.00000 -0.00000 -0.00000 -0.03047 D53 -0.02059 -0.00000 0.00000 -0.00000 -0.00000 -0.02059 D54 3.05657 -0.00000 0.00000 -0.00000 -0.00000 3.05657 D55 0.05696 -0.00000 0.00000 0.00000 0.00000 0.05696 D56 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D57 -3.02935 -0.00000 0.00000 -0.00000 -0.00000 -3.02935 D58 0.06634 0.00000 0.00000 0.00000 0.00000 0.06634 D59 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05541 0.00000 0.00000 0.00000 0.00000 -0.05541 D61 0.06776 -0.00000 0.00000 0.00000 0.00000 0.06776 D62 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13491 D63 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D64 0.08813 -0.00000 0.00000 -0.00000 -0.00000 0.08813 D65 0.08494 -0.00000 0.00000 -0.00000 -0.00000 0.08494 D66 -2.99162 -0.00000 0.00000 -0.00000 -0.00000 -2.99162 D67 -0.03871 0.00000 0.00000 0.00000 0.00000 -0.03871 D68 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D69 3.05815 0.00000 0.00000 -0.00000 -0.00000 3.05815 D70 -0.03647 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D71 0.06691 -0.00000 0.00000 -0.00000 -0.00000 0.06691 D72 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D73 -3.08095 -0.00000 0.00000 -0.00000 -0.00000 -3.08095 D74 0.01071 -0.00000 0.00000 0.00000 0.00000 0.01071 D75 0.00728 0.00000 0.00000 -0.00000 -0.00000 0.00728 D76 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D77 -3.12659 0.00000 0.00000 -0.00000 -0.00000 -3.12659 D78 0.00510 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D79 -3.08454 -0.00000 0.00000 -0.00003 -0.00003 -3.08458 D80 0.05683 -0.00000 0.00000 -0.00003 -0.00003 0.05680 D81 0.06745 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-0.00000 -0.00000 0.00112 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.036581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344254 7.440135 1.384538 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738932 4.989469 6 7 0 5.236110 6.059196 1.637509 7 7 0 4.965880 8.136673 2.516511 8 7 0 4.761267 7.181206 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410747 1.445525 12 6 0 4.924335 5.954586 2.918369 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114297 4.089123 16 6 0 1.182032 7.417213 3.178973 17 6 0 0.432384 8.130321 2.249847 18 6 0 0.407820 9.530771 2.237804 19 6 0 1.238027 10.189702 3.119849 20 6 0 2.024326 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077522 6.425053 12.172549 27 6 0 0.734482 6.900027 13.431542 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762369 9.173463 12.570028 30 6 0 1.104930 8.688515 11.315147 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470905 7.871243 0.493520 33 1 0 4.804877 5.041997 3.483006 34 1 0 1.166308 6.335703 3.134651 35 1 0 -0.299574 10.040762 1.586732 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592165 4.604220 9.982738 38 1 0 1.201773 5.356298 12.037489 39 1 0 0.591655 6.210776 14.256175 40 1 0 0.638919 10.238809 12.729928 41 1 0 1.251271 9.371930 10.487428 42 1 0 4.648192 8.594797 4.955046 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857422 5.754254 5.697452 4.235027 4.857267 7 N 6.547937 5.473943 3.695082 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616467 11.772659 11.665333 11 C 7.298893 5.590442 4.943436 4.638234 5.260905 12 C 5.576999 5.684850 5.049764 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928542 8.468975 7.352169 7.245705 27 C 6.088152 12.107258 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372960 8.116898 8.445528 8.379004 30 C 5.031726 10.113140 6.916576 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002722 6.055425 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964394 8.859381 7.198943 7.078544 39 H 6.773701 12.964038 10.508470 9.478857 9.348940 40 H 7.177346 11.726768 8.241362 9.072966 9.020306 41 H 4.984250 9.441405 5.972331 6.624801 6.607619 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544873 3.908195 3.598612 5.629369 12.991933 17 C 5.266906 4.541337 4.596011 6.678350 13.789563 18 C 5.977004 4.774631 5.097618 6.925937 13.765794 19 C 5.936589 4.298353 4.645998 6.192455 12.976787 20 C 5.276625 3.572544 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025896 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332025 10.549315 9.482373 3.731146 4.842262 27 C 12.651911 11.771658 10.750411 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216095 10.946125 10.139618 4.228816 3.520029 30 C 10.846044 9.624317 8.787636 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345248 4.249981 3.708039 5.831785 13.223413 35 H 6.819035 5.675830 6.109613 7.846290 14.431932 36 H 6.330981 4.816759 4.216971 2.561370 9.748713 37 H 9.221613 8.922148 7.689553 3.348689 7.728853 38 H 11.177188 10.608865 9.457316 4.089599 5.640515 39 H 13.447107 12.675277 11.606794 5.838270 3.496379 40 H 12.713972 11.289618 10.589181 4.865102 3.502314 41 H 10.255448 8.880298 8.148332 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828359 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392152 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550541 10.032904 8.143146 7.334172 8.308100 27 C 12.817068 11.356739 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122817 10.992618 8.711862 7.961545 8.634237 30 C 10.779090 9.621233 7.369356 6.586028 7.302410 31 C 14.461245 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569237 5.719339 6.871107 38 H 11.522345 9.867815 8.189760 7.385173 8.449937 39 H 13.682601 12.140165 10.260379 9.483566 10.437551 40 H 12.512348 11.531958 9.160535 8.449952 8.999857 41 H 10.077616 9.080765 6.732660 5.969642 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512953 7.711416 8.311474 7.842804 6.713990 24 C 6.612307 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088814 10.430395 9.805597 8.779355 27 C 10.275356 11.253230 11.503360 10.835429 9.863217 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563077 10.378013 10.344478 9.516558 8.661263 30 C 8.235259 9.107336 9.142949 8.332719 7.410636 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080574 5.342144 5.606371 5.494553 5.187972 33 H 4.342705 5.493370 6.405758 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095112 10.202211 10.681312 10.143344 9.077809 39 H 11.158335 12.159849 12.469860 11.843455 10.861273 40 H 9.973822 10.692075 10.518526 9.628861 8.861473 41 H 7.565661 8.370777 8.294150 7.412837 6.527034 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248802 8.696740 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027207 11.697748 33 H 9.555845 10.908425 11.468522 10.769626 9.398358 34 H 9.038776 10.321380 10.698952 9.861155 8.512345 35 H 11.270726 12.297683 12.211101 11.068546 9.921858 36 H 6.274915 7.346566 7.334562 6.233371 4.932620 37 H 2.894056 4.230909 5.283692 5.316071 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488959 9.597129 8.568688 7.281097 43 H 7.718110 8.967583 9.323446 8.503239 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088310 5.278542 3.877397 0.000000 35 H 13.419805 6.261018 7.391814 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263586 7.076418 10.179763 38 H 4.588183 12.562391 9.287643 8.956619 11.550609 39 H 2.678195 14.696085 11.626627 11.137061 13.265665 40 H 2.681361 13.367241 11.395947 10.372161 11.184400 41 H 4.606064 10.951510 8.968743 7.955452 9.059516 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516259 10.423533 8.900889 43 H 3.316839 6.057362 7.686102 9.792420 9.029853 41 42 43 41 H 0.000000 42 H 6.538367 0.000000 43 H 6.659979 1.782308 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): 0.3101731 0.0577593 0.0546124 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 2787.1698621628 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-43233.chk" B after Tr= 0.000028 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3237 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2922 287. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -1754.73795221 A.U. after 5 cycles NFock= 5 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 0.000000155 -0.000000064 -0.000000124 2 9 -0.000000538 0.000000243 0.000000254 3 9 -0.000000286 0.000000131 0.000000075 4 8 -0.000000195 0.000000097 -0.000000152 5 1 -0.000000073 0.000000106 -0.000000059 6 7 -0.000000501 0.000000371 -0.000000334 7 7 -0.000000435 0.000000357 -0.000000272 8 7 -0.000000357 0.000000244 -0.000000254 9 7 0.000000180 -0.000000135 0.000000055 10 7 0.000000857 -0.000000573 0.000000332 11 6 -0.000000543 0.000000428 -0.000000334 12 6 -0.000000315 0.000000278 -0.000000417 13 6 -0.000000214 0.000000185 -0.000000221 14 6 -0.000000141 0.000000115 -0.000000066 15 6 -0.000000297 0.000000225 0.000000066 16 6 -0.000000387 0.000000184 0.000000072 17 6 -0.000000507 0.000000135 0.000000164 18 6 -0.000000540 0.000000210 0.000000273 19 6 -0.000000397 0.000000219 0.000000300 20 6 -0.000000383 0.000000141 0.000000092 21 6 -0.000000060 0.000000028 -0.000000013 22 6 0.000000086 -0.000000013 -0.000000046 23 6 0.000000309 -0.000000137 -0.000000062 24 6 0.000000296 -0.000000171 -0.000000017 25 6 0.000000433 -0.000000276 0.000000088 26 6 0.000000568 -0.000000332 0.000000023 27 6 0.000000684 -0.000000429 0.000000119 28 6 0.000000654 -0.000000419 0.000000207 29 6 0.000000508 -0.000000348 0.000000211 30 6 0.000000405 -0.000000287 0.000000171 31 6 0.000000763 -0.000000525 0.000000239 32 1 -0.000000652 0.000000470 -0.000000316 33 1 -0.000000263 0.000000297 -0.000000408 34 1 -0.000000338 0.000000188 0.000000037 35 1 -0.000000622 0.000000227 0.000000377 36 1 -0.000000067 0.000000027 0.000000023 37 1 0.000000402 -0.000000181 -0.000000118 38 1 0.000000588 -0.000000305 -0.000000023 39 1 0.000000783 -0.000000454 0.000000076 40 1 0.000000496 -0.000000386 0.000000301 41 1 0.000000295 -0.000000234 0.000000193 42 1 -0.000000221 0.000000187 -0.000000197 43 1 -0.000000132 0.000000176 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 Search for a local minimum. Step number 236 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 236 DE= 2.82D-11 DEPred=-2.04D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00086 0.00367 0.00465 0.00516 0.00892 Eigenvalues --- 0.01212 0.01475 0.01488 0.01622 0.01738 Eigenvalues --- 0.01760 0.01813 0.01954 0.01985 0.02012 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02126 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02241 Eigenvalues --- 0.02265 0.02315 0.02332 0.02421 0.02444 Eigenvalues --- 0.02513 0.03733 0.04603 0.04821 0.05519 Eigenvalues --- 0.05648 0.06163 0.06494 0.07121 0.07671 Eigenvalues --- 0.07888 0.08005 0.09506 0.12716 0.13143 Eigenvalues --- 0.15331 0.15468 0.15738 0.15920 0.15991 Eigenvalues --- 0.15997 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16296 0.17208 0.19212 0.19704 0.22042 Eigenvalues --- 0.22746 0.22928 0.23056 0.23408 0.23793 Eigenvalues --- 0.23937 0.24316 0.24502 0.24561 0.24905 Eigenvalues --- 0.25066 0.25126 0.25371 0.25763 0.25830 Eigenvalues --- 0.26333 0.27843 0.31382 0.32810 0.34019 Eigenvalues --- 0.34420 0.34669 0.35031 0.35156 0.35297 Eigenvalues --- 0.35383 0.35408 0.35480 0.35577 0.35680 Eigenvalues --- 0.35962 0.36013 0.36467 0.36819 0.38836 Eigenvalues --- 0.39234 0.39543 0.40472 0.41363 0.41920 Eigenvalues --- 0.42515 0.43139 0.44157 0.44375 0.44942 Eigenvalues --- 0.45161 0.45871 0.46079 0.46138 0.48132 Eigenvalues --- 0.48848 0.49752 0.50716 0.50785 0.51165 Eigenvalues --- 0.52298 0.53175 0.53709 0.54791 0.55158 Eigenvalues --- 0.58840 0.65244 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.54700413D-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= 8.59074047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 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 3.38794 0.00000 0.00000 0.00000 0.00000 3.38794 R2 3.22148 -0.00000 0.00000 0.00000 0.00000 3.22148 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.59833 0.00000 0.00000 0.00000 0.00000 2.59833 R5 1.83084 -0.00000 0.00000 -0.00000 -0.00000 1.83084 R6 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 R7 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R8 2.49898 -0.00000 0.00000 -0.00000 -0.00000 2.49898 R9 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R10 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R11 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R12 2.73690 0.00000 0.00000 -0.00000 -0.00000 2.73690 R13 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R14 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R15 2.19883 0.00000 0.00000 0.00000 0.00000 2.19883 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R18 2.94427 -0.00000 0.00000 -0.00000 -0.00000 2.94427 R19 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R20 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R21 2.97811 0.00000 0.00000 0.00000 0.00000 2.97811 R22 2.80320 -0.00000 0.00000 0.00000 0.00000 2.80320 R23 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62785 0.00000 0.00000 -0.00000 -0.00000 2.62785 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R28 2.60579 0.00000 0.00000 0.00000 0.00000 2.60579 R29 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R30 2.58317 -0.00000 0.00000 -0.00000 -0.00000 2.58317 R31 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R32 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R33 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R34 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R35 2.78978 -0.00000 0.00000 -0.00000 -0.00000 2.78978 R36 2.65547 -0.00000 0.00000 -0.00000 -0.00000 2.65547 R37 2.65635 -0.00000 0.00000 -0.00000 -0.00000 2.65635 R38 2.62416 0.00000 0.00000 0.00000 0.00000 2.62416 R39 2.04921 -0.00000 0.00000 0.00000 0.00000 2.04921 R40 2.65519 0.00000 0.00000 0.00000 0.00000 2.65519 R41 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R42 2.65578 0.00000 0.00000 0.00000 0.00000 2.65578 R43 2.70811 -0.00000 0.00000 -0.00000 -0.00000 2.70811 R44 2.62342 -0.00000 0.00000 -0.00000 -0.00000 2.62342 R45 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R46 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.54984 -0.00000 0.00000 -0.00000 -0.00000 1.54984 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90175 A3 1.78872 0.00000 0.00000 0.00000 0.00000 1.78872 A4 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A5 1.91099 -0.00000 0.00000 -0.00000 -0.00000 1.91099 A6 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A7 2.26219 -0.00000 0.00000 0.00000 0.00000 2.26219 A8 1.96591 0.00000 0.00000 -0.00000 -0.00000 1.96591 A9 2.01268 -0.00000 0.00000 -0.00000 -0.00000 2.01268 A10 2.14952 0.00000 0.00000 0.00000 0.00000 2.14952 A11 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A12 1.92811 0.00000 0.00000 0.00000 0.00000 1.92811 A13 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97207 0.00000 0.00000 0.00000 0.00000 1.97207 A16 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A17 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A18 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A19 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83184 -0.00000 0.00000 -0.00000 -0.00000 1.83184 A22 1.94659 0.00000 0.00000 0.00000 0.00000 1.94659 A23 1.95407 0.00000 0.00000 0.00000 0.00000 1.95407 A24 1.93278 -0.00000 0.00000 0.00000 0.00000 1.93278 A25 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A26 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A27 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A28 2.11996 -0.00000 0.00000 -0.00000 -0.00000 2.11996 A29 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 A30 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A31 2.13161 -0.00000 0.00000 -0.00000 -0.00000 2.13161 A32 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 A33 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A34 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A35 2.12693 -0.00000 0.00000 -0.00000 -0.00000 2.12693 A36 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 A37 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 A38 2.15327 -0.00000 0.00000 0.00000 0.00000 2.15327 A39 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12266 A40 2.06235 -0.00000 0.00000 -0.00000 -0.00000 2.06235 A41 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A42 2.11650 0.00000 0.00000 0.00000 0.00000 2.11650 A43 2.23944 -0.00000 0.00000 -0.00000 -0.00000 2.23944 A44 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 A45 2.00658 0.00000 0.00000 0.00000 0.00000 2.00658 A46 1.95968 -0.00000 0.00000 -0.00000 -0.00000 1.95968 A47 2.19253 -0.00000 0.00000 -0.00000 -0.00000 2.19253 A48 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A49 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A50 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A51 2.23384 -0.00000 0.00000 -0.00000 -0.00000 2.23384 A52 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A53 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A54 2.19016 -0.00000 0.00000 -0.00000 -0.00000 2.19015 A55 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A58 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A59 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A64 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09076 A65 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A66 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A67 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A68 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A69 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A70 2.10766 0.00000 0.00000 -0.00000 -0.00000 2.10766 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.09857 -0.00000 0.00000 0.00000 0.00000 2.09857 A73 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D2 3.09058 -0.00000 0.00000 -0.00000 -0.00000 3.09058 D3 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D4 3.13351 0.00000 0.00000 -0.00000 -0.00000 3.13350 D5 -2.91607 0.00000 0.00000 -0.00000 -0.00000 -2.91607 D6 -0.82232 0.00000 0.00000 -0.00000 -0.00000 -0.82232 D7 1.26328 -0.00000 0.00000 -0.00000 -0.00000 1.26328 D8 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D9 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D10 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D11 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13479 D12 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D13 -3.11962 0.00000 0.00000 -0.00000 -0.00000 -3.11962 D14 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D16 0.00504 -0.00000 0.00000 -0.00000 -0.00000 0.00504 D17 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D18 3.11876 -0.00000 0.00000 0.00000 0.00000 3.11876 D19 -0.02068 0.00000 0.00000 0.00000 0.00000 -0.02068 D20 1.79837 0.00000 0.00000 -0.00000 -0.00000 1.79837 D21 -0.31678 -0.00000 0.00000 -0.00000 -0.00000 -0.31678 D22 -2.39157 -0.00000 0.00000 -0.00000 -0.00000 -2.39158 D23 -1.31261 0.00000 0.00000 -0.00000 -0.00000 -1.31262 D24 2.85542 -0.00000 0.00000 -0.00000 -0.00000 2.85542 D25 0.78063 -0.00000 0.00000 -0.00000 -0.00000 0.78063 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08734 0.00000 0.00000 0.00000 0.00000 -3.08734 D28 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D29 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D30 1.12468 -0.00000 0.00000 -0.00000 -0.00000 1.12467 D31 -0.97824 -0.00000 0.00000 -0.00000 -0.00000 -0.97824 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04394 D33 -3.06661 0.00000 0.00000 -0.00000 -0.00000 -3.06662 D34 1.11366 -0.00000 0.00000 -0.00000 -0.00000 1.11365 D35 -0.95204 0.00000 0.00000 -0.00000 -0.00000 -0.95204 D36 -0.98337 0.00000 0.00000 -0.00000 -0.00000 -0.98338 D37 -3.08629 -0.00000 0.00000 -0.00000 -0.00000 -3.08629 D38 1.13120 -0.00000 0.00000 -0.00000 -0.00000 1.13120 D39 -0.04854 0.00000 0.00000 0.00000 0.00000 -0.04854 D40 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D41 1.98463 -0.00000 0.00000 0.00000 0.00000 1.98463 D42 -1.10063 0.00000 0.00000 0.00000 0.00000 -1.10062 D43 -2.18762 0.00000 0.00000 0.00000 0.00000 -2.18761 D44 1.01031 0.00000 0.00000 0.00000 0.00000 1.01031 D45 0.12343 0.00000 0.00000 0.00000 0.00000 0.12343 D46 -3.01180 0.00000 0.00000 0.00000 0.00000 -3.01180 D47 -1.91764 0.00000 0.00000 0.00000 0.00000 -1.91764 D48 1.23032 0.00000 0.00000 0.00000 0.00000 1.23032 D49 2.25780 0.00000 0.00000 0.00000 0.00000 2.25780 D50 -0.87743 0.00000 0.00000 0.00000 0.00000 -0.87743 D51 -3.10763 0.00000 0.00000 0.00000 0.00000 -3.10763 D52 -0.03047 0.00000 0.00000 0.00000 0.00000 -0.03047 D53 -0.02059 0.00000 0.00000 0.00000 0.00000 -0.02059 D54 3.05657 0.00000 0.00000 0.00000 0.00000 3.05657 D55 0.05696 0.00000 0.00000 -0.00000 -0.00000 0.05696 D56 -3.13053 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D57 -3.02935 0.00000 0.00000 -0.00000 -0.00000 -3.02935 D58 0.06634 -0.00000 0.00000 -0.00000 -0.00000 0.06634 D59 -3.13592 0.00000 0.00000 -0.00000 -0.00000 -3.13592 D60 -0.05541 -0.00000 0.00000 -0.00000 -0.00000 -0.05541 D61 0.06776 0.00000 0.00000 -0.00000 -0.00000 0.06776 D62 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D63 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D64 0.08813 0.00000 0.00000 0.00000 0.00000 0.08813 D65 0.08494 0.00000 0.00000 0.00000 0.00000 0.08494 D66 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99162 D67 -0.03871 -0.00000 0.00000 -0.00000 -0.00000 -0.03871 D68 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D69 3.05815 -0.00000 0.00000 0.00000 0.00000 3.05815 D70 -0.03647 0.00000 0.00000 0.00000 0.00000 -0.03647 D71 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D72 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D73 -3.08095 0.00000 0.00000 0.00000 0.00000 -3.08095 D74 0.01071 0.00000 0.00000 -0.00000 -0.00000 0.01071 D75 0.00728 -0.00000 0.00000 0.00000 0.00000 0.00728 D76 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D77 -3.12659 -0.00000 0.00000 0.00001 0.00001 -3.12659 D78 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D79 -3.08458 0.00000 0.00000 0.00004 0.00004 -3.08453 D80 0.05680 0.00000 0.00000 0.00004 0.00004 0.05684 D81 0.06741 0.00000 0.00000 0.00004 0.00004 0.06746 D82 -3.07440 0.00000 0.00000 0.00004 0.00004 -3.07435 D83 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D84 0.00757 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D86 -3.13381 0.00000 0.00000 0.00001 0.00001 -3.13380 D87 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D90 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 D91 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D94 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D95 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D97 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D98 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D99 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D104 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.714754D-12 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7928 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7047 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3521 -DE/DX = 0.0 ! ! R4 R(3,20) 1.375 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9688 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4212 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3652 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3224 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3637 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3238 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3539 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4483 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3433 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3482 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1636 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0798 -DE/DX = 0.0 ! ! R18 R(13,14) 1.558 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0875 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5759 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4834 -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) 1.3906 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0825 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4007 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3789 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0883 -DE/DX = 0.0 ! ! R30 R(19,20) 1.367 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3864 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0839 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4006 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0805 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4763 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4052 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4057 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3886 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4051 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0842 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4054 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4331 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3883 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0843 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7992 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.962 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.486 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2308 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4918 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8752 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.6142 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.6385 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3182 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1585 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.522 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4724 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8296 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6979 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.9911 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.4167 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2421 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.7527 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7569 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6579 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9568 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5314 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.96 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7401 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0266 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.7099 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1959 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4649 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2631 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2694 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1321 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4985 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3896 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6544 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8641 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.4974 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.0168 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3732 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.6192 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.1641 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.5167 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.2664 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.3106 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7201 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9684 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2813 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6226 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.0429 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7074 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3017 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9895 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.57 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.941 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4866 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7025 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4084 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8891 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7959 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6269 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5766 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8638 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.31 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8261 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.7915 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0214 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.187 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8994 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7959 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3046 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7601 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0005 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2394 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.937 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9915 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3022 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 177.0772 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0597 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5364 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -167.0787 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -47.1154 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.3804 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1561 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7531 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2601 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.61 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.174 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.7409 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0101 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5942 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2886 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.5879 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.6919 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.1846 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 103.0389 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.1502 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.0272 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2074 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.6036 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.7266 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5956 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.8915 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6579 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.8754 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.4391 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.0492 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4046 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.7041 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.8076 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.5479 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -56.3433 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8316 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.813 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.7813 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5536 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.7111 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.0612 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.3411 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8866 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.0719 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.5634 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.8726 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.492 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.3626 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.2728 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.054 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7459 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1796 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.1284 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.2635 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.3662 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5692 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.8011 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.675 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1747 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.8824 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6174 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.6764 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.0497 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8666 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.4074 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2179 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.8802 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.2192 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.0897 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8337 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.0272 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.5256 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6135 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4171 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8495 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1404 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.292 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7307 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2569 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.865 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1474 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8667 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.434 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1457 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5536 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8793 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.071 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1327 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9169 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0545 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9481 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6508 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2428 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0516 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9967 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8425 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1092 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0643 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9669 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.984 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0152 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0288 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9786 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9398 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0099 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176983 5.324019 7.730578 2 9 0 -0.344254 7.440135 1.384538 3 9 0 2.915339 10.184018 4.809388 4 8 0 2.686194 5.923224 5.016102 5 1 0 1.735419 5.738932 4.989469 6 7 0 5.236110 6.059196 1.637509 7 7 0 4.965880 8.136673 2.516511 8 7 0 4.761267 7.181206 3.467743 9 7 0 1.865145 7.709362 8.759098 10 7 0 -0.067844 9.174047 15.990752 11 6 0 5.245778 7.410747 1.445525 12 6 0 4.924335 5.954586 2.918369 13 6 0 4.394761 7.545826 4.820636 14 6 0 2.881732 7.326967 5.121205 15 6 0 1.988126 8.114297 4.089123 16 6 0 1.182032 7.417213 3.178973 17 6 0 0.432384 8.130321 2.249847 18 6 0 0.407820 9.530771 2.237804 19 6 0 1.238027 10.189702 3.119849 20 6 0 2.024326 9.510123 4.007809 21 6 0 2.527479 7.837071 6.468330 22 6 0 2.183984 7.111989 7.598935 23 6 0 1.745909 5.482402 9.372285 24 6 0 1.628206 6.826044 9.749670 25 6 0 1.266181 7.309284 11.096832 26 6 0 1.077522 6.425053 12.172549 27 6 0 0.734482 6.900027 13.431542 28 6 0 0.573809 8.280422 13.638678 29 6 0 0.762369 9.173463 12.570028 30 6 0 1.104930 8.688515 11.315147 31 6 0 0.219766 8.774275 14.936543 32 1 0 5.470905 7.871243 0.493520 33 1 0 4.804877 5.041997 3.483006 34 1 0 1.166308 6.335703 3.134651 35 1 0 -0.299574 10.040762 1.586732 36 1 0 2.528197 8.913195 6.597672 37 1 0 1.592165 4.604220 9.982738 38 1 0 1.201773 5.356298 12.037489 39 1 0 0.591655 6.210776 14.256175 40 1 0 0.638919 10.238809 12.729928 41 1 0 1.251271 9.371930 10.487428 42 1 0 4.648192 8.594797 4.955046 43 1 0 4.966113 6.936357 5.525245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148903 0.000000 3 F 5.718227 5.466575 0.000000 4 O 2.826079 4.967182 4.271956 0.000000 5 H 2.807278 4.496071 4.602547 0.968838 0.000000 6 N 6.857422 5.754254 5.697452 4.235027 4.857267 7 N 6.547937 5.473943 3.695082 4.042807 4.722348 8 N 5.319721 5.520247 3.771517 2.878518 3.681245 9 N 2.616287 7.703120 4.777765 4.227816 4.255530 10 N 9.385757 14.711367 11.616467 11.772659 11.665333 11 C 7.298893 5.590442 4.943436 4.638234 5.260905 12 C 5.576999 5.684850 5.049764 3.067694 3.808562 13 C 4.280506 5.854588 3.024711 2.364370 3.219545 14 C 3.364120 4.937861 2.874213 1.421189 1.962968 15 C 4.591461 3.634456 2.379549 2.479393 2.552811 16 C 5.107690 2.355859 3.649358 2.805272 2.529972 17 C 6.399795 1.352140 4.115093 4.195606 3.862923 18 C 7.141237 2.380008 3.650675 5.091594 4.869520 19 C 6.768703 3.615942 2.380746 4.888333 4.853065 20 C 5.604086 4.095921 1.374979 3.784253 3.907558 21 C 2.833998 5.852295 2.900118 2.407689 2.686369 22 C 1.792823 6.717023 4.213528 2.887283 2.982585 23 C 1.704732 8.485611 6.655283 4.478257 4.390330 24 C 2.575649 8.616446 6.110572 4.933669 4.883935 25 C 4.012792 9.845774 7.107444 6.396317 6.323454 26 C 4.706612 10.928542 8.468975 7.352169 7.245705 27 C 6.088152 12.107258 9.480626 8.693845 8.580129 28 C 6.798245 12.317178 9.330745 9.185171 9.089408 29 C 6.343471 11.372960 8.116898 8.445528 8.379004 30 C 5.031726 10.113140 6.916576 7.058697 7.007979 31 C 8.225625 13.629193 10.574155 10.612583 10.509748 32 H 8.349448 5.898799 5.523275 5.657132 6.222071 33 H 5.002722 6.055425 5.636490 2.759667 3.489515 34 H 4.813265 2.562120 4.546799 2.453579 2.029870 35 H 8.131903 2.608857 4.554306 6.134289 5.850261 36 H 3.780081 6.131692 2.227741 3.386186 3.645650 37 H 2.435641 9.258573 7.723243 5.253964 5.122580 38 H 4.416057 10.964394 8.859381 7.198943 7.078544 39 H 6.773701 12.964038 10.508470 9.478857 9.348940 40 H 7.177346 11.726768 8.241362 9.072966 9.020306 41 H 4.984250 9.441405 5.972331 6.624801 6.607619 42 H 4.950600 6.245501 2.355763 3.315187 4.079387 43 H 3.904149 6.752721 3.907099 2.546310 3.486870 6 7 8 9 10 6 N 0.000000 7 N 2.271912 0.000000 8 N 2.198668 1.363681 0.000000 9 N 8.050062 6.983341 6.055156 0.000000 10 N 15.615691 14.421154 13.568989 7.627487 0.000000 11 C 1.365152 1.323753 2.092082 8.062643 15.585488 12 C 1.322403 2.219171 1.353883 6.822903 14.358759 13 C 3.612512 2.446277 1.448307 4.683715 12.138263 14 C 4.391638 3.432744 2.507556 3.796570 11.413095 15 C 4.558865 3.367585 2.991167 4.689111 12.124308 16 C 4.544873 3.908195 3.598612 5.629369 12.991933 17 C 5.266906 4.541337 4.596011 6.678350 13.789563 18 C 5.977004 4.774631 5.097618 6.925937 13.765794 19 C 5.936589 4.298353 4.645998 6.192455 12.976787 20 C 5.276625 3.572544 3.634057 5.083584 12.168855 21 C 5.816731 4.653218 3.797827 2.388015 9.959905 22 C 6.779561 5.883873 4.869695 1.343314 8.930028 23 C 8.505349 8.025896 6.844117 2.312913 7.792435 24 C 8.911352 8.073191 7.028856 1.348192 6.880465 25 C 10.334498 9.380525 8.392557 2.446184 5.404389 26 C 11.332025 10.549315 9.482373 3.731146 4.842262 27 C 12.651911 11.771658 10.750411 4.874951 3.516312 28 C 13.065181 11.958828 11.054004 5.079759 2.596639 29 C 12.216095 10.946125 10.139618 4.228816 3.520029 30 C 10.846044 9.624317 8.787636 2.840784 4.844834 31 C 14.470649 13.311249 12.437704 6.480906 1.163569 32 H 2.155772 2.101903 3.134604 9.019285 16.508762 33 H 2.150934 3.246083 2.139708 6.602576 14.044961 34 H 4.345248 4.249981 3.708039 5.831785 13.223413 35 H 6.819035 5.675830 6.109613 7.846290 14.431932 36 H 6.330981 4.816759 4.216971 2.561370 9.748713 37 H 9.221613 8.922148 7.689553 3.348689 7.728853 38 H 11.177188 10.608865 9.457316 4.089599 5.640515 39 H 13.447107 12.675277 11.606794 5.838270 3.496379 40 H 12.713972 11.289618 10.589181 4.865102 3.502314 41 H 10.255448 8.880298 8.148332 2.475499 5.662667 42 H 4.216750 2.501451 2.055017 4.795848 12.015129 43 H 3.994597 3.239327 2.082121 4.546575 11.826868 11 12 13 14 15 11 C 0.000000 12 C 2.095948 0.000000 13 C 3.483368 2.535964 0.000000 14 C 4.371082 3.302748 1.558043 0.000000 15 C 4.253927 3.828359 2.578790 1.575948 0.000000 16 C 4.418022 4.026416 3.610156 2.582516 1.401459 17 C 4.932898 5.035709 4.759309 3.858676 2.409051 18 C 5.341166 5.800964 5.148469 4.392152 2.816230 19 C 5.156358 5.618333 4.455079 3.860368 2.410280 20 C 4.620653 4.715800 3.184040 2.596337 1.398661 21 C 5.727083 4.678771 2.507282 1.483390 2.455276 22 C 6.879557 5.545882 3.576967 2.583063 3.655375 23 C 8.877000 7.209603 5.656115 4.771184 5.907397 24 C 9.076758 7.634827 5.698007 4.821300 5.816436 25 C 10.440077 9.061156 7.016736 6.190188 7.090644 26 C 11.550541 10.032904 8.143146 7.334172 8.308100 27 C 12.817068 11.356739 9.378827 8.593873 9.504044 28 C 13.086505 11.800916 9.638317 8.875975 9.655148 29 C 12.122817 10.992618 8.711862 7.961545 8.634237 30 C 10.779090 9.621233 7.369356 6.586028 7.302410 31 C 14.461245 13.210607 11.012322 10.272372 11.010413 32 H 1.081227 3.138822 4.470785 5.330621 5.011705 33 H 3.155424 1.079771 2.868206 3.406357 4.211945 34 H 4.544331 3.783490 3.837949 2.805651 2.179403 35 H 6.139043 6.764563 6.222509 5.475206 3.899590 36 H 6.015582 5.294536 2.917467 2.195691 2.687515 37 H 9.701005 7.926674 6.569237 5.719339 6.871107 38 H 11.522345 9.867815 8.189760 7.385173 8.449937 39 H 13.682601 12.140165 10.260379 9.483566 10.437551 40 H 12.512348 11.531958 9.160535 8.449952 8.999857 41 H 10.077616 9.080765 6.732660 5.969642 6.562233 42 H 3.751776 3.345896 1.087489 2.180684 2.838424 43 H 4.116719 2.785933 1.092871 2.158812 3.509756 16 17 18 19 20 16 C 0.000000 17 C 1.390601 0.000000 18 C 2.439740 1.400717 0.000000 19 C 2.773685 2.376344 1.378926 0.000000 20 C 2.403476 2.743822 2.397173 1.366956 0.000000 21 C 3.578600 4.719218 5.025826 4.290675 3.017687 22 C 4.542371 5.719952 6.143859 5.516283 4.321195 23 C 6.512953 7.711416 8.311474 7.842804 6.713990 24 C 6.612307 7.705743 8.076696 7.444526 6.350603 25 C 7.919041 8.924038 9.173558 8.481147 7.461415 26 C 9.048741 10.088814 10.430395 9.805597 8.779355 27 C 10.275356 11.253230 11.503360 10.835429 9.863217 28 C 10.512873 11.390698 11.470434 10.711317 9.816812 29 C 9.563077 10.378013 10.344478 9.516558 8.661263 30 C 8.235259 9.107336 9.142949 8.332719 7.410636 31 C 11.874680 12.704808 12.722642 11.944646 11.101133 32 H 5.080574 5.342144 5.606371 5.494553 5.187972 33 H 4.342705 5.493370 6.405758 6.273210 5.288764 34 H 1.082532 2.131238 3.404130 3.854695 3.402284 35 H 3.407843 2.150643 1.088297 2.176430 3.397602 36 H 3.967068 4.889674 4.887316 3.922916 2.705107 37 H 7.373761 8.577650 9.255138 8.855635 7.743024 38 H 9.095112 10.202211 10.681312 10.143344 9.077809 39 H 11.158335 12.159849 12.469860 11.843455 10.861273 40 H 9.973822 10.692075 10.518526 9.628861 8.861473 41 H 7.565661 8.370777 8.294150 7.412837 6.527034 42 H 4.068833 5.030594 5.122520 4.188185 2.935941 43 H 4.478334 5.719132 6.190015 5.501709 4.192969 21 22 23 24 25 21 C 0.000000 22 C 1.386362 0.000000 23 C 3.819459 2.447903 0.000000 24 C 3.549374 2.239713 1.400589 0.000000 25 C 4.826226 3.621680 2.557675 1.476288 0.000000 26 C 6.052626 4.755427 3.029325 2.516822 1.405214 27 C 7.251152 6.013758 4.417036 3.789511 2.429211 28 C 7.444949 6.358962 5.234964 4.283848 2.807752 29 C 6.490937 5.566186 4.981651 3.770207 2.428847 30 C 5.122523 4.178520 3.803253 2.488641 1.405682 31 C 8.826920 7.775721 6.642779 5.716901 4.240822 32 H 6.660577 7.865573 9.920415 10.076462 11.420408 33 H 4.680933 5.300454 6.650928 7.248802 8.696740 34 H 3.901321 4.644149 6.322352 6.649230 8.022104 35 H 6.056276 7.133888 9.250809 8.982444 10.017712 36 H 1.083869 2.089343 4.481159 3.886035 4.940410 37 H 4.865922 3.510223 1.080506 2.234306 2.943610 38 H 6.239171 4.873187 2.723105 2.752474 2.168672 39 H 8.187965 6.904096 5.071018 4.664931 3.412207 40 H 6.967253 6.204137 5.926432 4.637627 3.412122 41 H 4.487499 3.784267 4.076352 2.677294 2.150838 42 H 2.713227 3.906557 6.133697 5.936094 7.128258 43 H 2.765435 3.474374 5.223353 5.385124 6.698593 26 27 28 29 30 26 C 0.000000 27 C 1.388646 0.000000 28 C 2.417779 1.405067 0.000000 29 C 2.794829 2.431357 1.405379 0.000000 30 C 2.420568 2.795540 2.418144 1.388253 0.000000 31 C 3.727500 2.458205 1.433071 2.460521 3.728991 32 H 12.561569 13.811929 14.033679 13.027207 11.697748 33 H 9.555845 10.908425 11.468522 10.769626 9.398358 34 H 9.038776 10.321380 10.698952 9.861155 8.512345 35 H 11.270726 12.297683 12.211101 11.068546 9.921858 36 H 6.274915 7.346566 7.334562 6.233371 4.932620 37 H 2.894056 4.230909 5.283692 5.316071 4.323676 38 H 1.084396 2.131863 3.392439 3.879100 3.410986 39 H 2.150228 1.084198 2.159874 3.413173 3.879727 40 H 3.879147 3.413042 2.159940 1.084329 2.149926 41 H 3.399104 3.878812 3.403046 2.148403 1.083325 42 H 8.339653 9.488959 9.597129 8.568688 7.281097 43 H 7.718110 8.967583 9.323446 8.503239 7.176473 31 32 33 34 35 31 C 0.000000 32 H 15.394507 0.000000 33 H 12.889401 4.169563 0.000000 34 H 12.088310 5.278542 3.877397 0.000000 35 H 13.419805 6.261018 7.391814 4.274613 0.000000 36 H 8.653607 6.856083 5.465399 4.526668 5.863209 37 H 6.619141 10.759336 7.263586 7.076418 10.179763 38 H 4.588183 12.562391 9.287643 8.956619 11.550609 39 H 2.678195 14.696085 11.626627 11.137061 13.265665 40 H 2.681361 13.367241 11.395947 10.372161 11.184400 41 H 4.606064 10.951510 8.968743 7.955452 9.059516 42 H 10.921238 4.594084 3.848875 4.532202 6.157657 43 H 10.699453 5.142673 2.790221 4.529265 7.271634 36 37 38 39 40 36 H 0.000000 37 H 5.558964 0.000000 38 H 6.633439 2.222618 0.000000 39 H 8.349008 4.673790 2.454576 0.000000 40 H 6.552189 6.340687 4.963384 4.307750 0.000000 41 H 4.119609 4.806452 4.304700 4.963008 2.480980 42 H 2.700736 7.109267 8.516259 10.423533 8.900889 43 H 3.316839 6.057362 7.686102 9.792420 9.029853 41 42 43 41 H 0.000000 42 H 6.538367 0.000000 43 H 6.659979 1.782308 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): 0.3101731 0.0577593 0.0546124 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95718 -24.70915 -24.70829 -19.19806 -14.42830 Alpha occ. eigenvalues -- -14.37230 -14.36095 -14.34798 -14.32863 -10.30511 Alpha occ. eigenvalues -- -10.29246 -10.27992 -10.27380 -10.27213 -10.26652 Alpha occ. eigenvalues -- -10.25649 -10.25590 -10.25148 -10.25140 -10.24226 Alpha occ. eigenvalues -- -10.23921 -10.23498 -10.23161 -10.22957 -10.22788 Alpha occ. eigenvalues -- -10.22638 -10.22008 -10.20894 -10.20320 -10.18779 Alpha occ. eigenvalues -- -8.01734 -5.98101 -5.97741 -5.97503 -1.21980 Alpha occ. eigenvalues -- -1.21281 -1.08346 -1.07338 -1.00130 -0.91922 Alpha occ. eigenvalues -- -0.91028 -0.89183 -0.87462 -0.85090 -0.83976 Alpha occ. eigenvalues -- -0.83809 -0.81101 -0.78100 -0.77807 -0.75383 Alpha occ. eigenvalues -- -0.74527 -0.72370 -0.67625 -0.66695 -0.64079 Alpha occ. eigenvalues -- -0.63420 -0.62045 -0.61403 -0.60720 -0.59675 Alpha occ. eigenvalues -- -0.58345 -0.57499 -0.55449 -0.54885 -0.53714 Alpha occ. eigenvalues -- -0.52886 -0.51974 -0.50900 -0.50236 -0.49606 Alpha occ. eigenvalues -- -0.48469 -0.47286 -0.46793 -0.46520 -0.45907 Alpha occ. eigenvalues -- -0.45519 -0.45192 -0.44705 -0.43911 -0.43717 Alpha occ. eigenvalues -- -0.43022 -0.42963 -0.42448 -0.41908 -0.41435 Alpha occ. eigenvalues -- -0.41166 -0.39348 -0.39125 -0.38010 -0.37842 Alpha occ. eigenvalues -- -0.37190 -0.36828 -0.36543 -0.35196 -0.34228 Alpha occ. eigenvalues -- -0.33261 -0.32815 -0.32673 -0.31861 -0.31133 Alpha occ. eigenvalues -- -0.29289 -0.28542 -0.28085 -0.27072 -0.26343 Alpha occ. eigenvalues -- -0.26073 -0.23975 -0.19244 Alpha virt. eigenvalues -- -0.16108 -0.08112 -0.03439 -0.02411 -0.00766 Alpha virt. eigenvalues -- -0.00561 0.00207 0.00510 0.02447 0.02739 Alpha virt. eigenvalues -- 0.04650 0.05228 0.06777 0.08935 0.09201 Alpha virt. eigenvalues -- 0.09550 0.10310 0.11479 0.12636 0.13020 Alpha virt. eigenvalues -- 0.13373 0.14035 0.14348 0.15270 0.15734 Alpha virt. eigenvalues -- 0.16250 0.16352 0.16511 0.17305 0.17769 Alpha virt. eigenvalues -- 0.18768 0.19147 0.19500 0.20461 0.21110 Alpha virt. eigenvalues -- 0.22400 0.22573 0.23850 0.24310 0.25453 Alpha virt. eigenvalues -- 0.26102 0.27447 0.28258 0.28818 0.30276 Alpha virt. eigenvalues -- 0.30875 0.31755 0.32847 0.33187 0.33841 Alpha virt. eigenvalues -- 0.34962 0.35772 0.37443 0.38798 0.39146 Alpha virt. eigenvalues -- 0.39896 0.41921 0.42928 0.43497 0.45703 Alpha virt. eigenvalues -- 0.46525 0.47033 0.47905 0.48127 0.48665 Alpha virt. eigenvalues -- 0.49069 0.49970 0.50678 0.51865 0.52235 Alpha virt. eigenvalues -- 0.52501 0.52800 0.53037 0.53460 0.54103 Alpha virt. eigenvalues -- 0.54582 0.54737 0.55741 0.55952 0.56324 Alpha virt. eigenvalues -- 0.56932 0.57575 0.57910 0.58393 0.58520 Alpha virt. eigenvalues -- 0.58830 0.59787 0.60504 0.60776 0.60801 Alpha virt. eigenvalues -- 0.62344 0.62653 0.63459 0.63946 0.64690 Alpha virt. eigenvalues -- 0.64854 0.65224 0.65254 0.65615 0.66437 Alpha virt. eigenvalues -- 0.68653 0.68750 0.69229 0.70080 0.70672 Alpha virt. eigenvalues -- 0.70989 0.71277 0.72369 0.73359 0.74258 Alpha virt. eigenvalues -- 0.74701 0.75551 0.75797 0.76217 0.76808 Alpha virt. eigenvalues -- 0.77388 0.77647 0.78040 0.78807 0.79302 Alpha virt. eigenvalues -- 0.80247 0.80919 0.81365 0.81697 0.82078 Alpha virt. eigenvalues -- 0.82745 0.83062 0.83952 0.84305 0.85003 Alpha virt. eigenvalues -- 0.85394 0.86204 0.86355 0.87021 0.87269 Alpha virt. eigenvalues -- 0.88369 0.88514 0.88913 0.89866 0.90939 Alpha virt. eigenvalues -- 0.91256 0.92535 0.92922 0.93476 0.94406 Alpha virt. eigenvalues -- 0.95560 0.96345 0.97315 0.97845 0.99236 Alpha virt. eigenvalues -- 0.99661 1.01009 1.02365 1.03891 1.04525 Alpha virt. eigenvalues -- 1.06304 1.08387 1.09679 1.10109 1.11135 Alpha virt. eigenvalues -- 1.11738 1.13619 1.14618 1.14849 1.16848 Alpha virt. eigenvalues -- 1.18087 1.18885 1.20792 1.20947 1.21334 Alpha virt. eigenvalues -- 1.22367 1.23247 1.23954 1.24161 1.26229 Alpha virt. eigenvalues -- 1.26622 1.28245 1.29107 1.29756 1.30480 Alpha virt. eigenvalues -- 1.30882 1.31980 1.33906 1.34311 1.34725 Alpha virt. eigenvalues -- 1.35777 1.36049 1.36526 1.36771 1.37181 Alpha virt. eigenvalues -- 1.38627 1.39198 1.39854 1.41232 1.41546 Alpha virt. eigenvalues -- 1.42651 1.43066 1.44616 1.45422 1.45938 Alpha virt. eigenvalues -- 1.46537 1.47595 1.48159 1.48672 1.49959 Alpha virt. eigenvalues -- 1.50397 1.51831 1.51941 1.53482 1.53973 Alpha virt. eigenvalues -- 1.56164 1.57424 1.60340 1.61328 1.62980 Alpha virt. eigenvalues -- 1.64975 1.65505 1.67359 1.69125 1.70470 Alpha virt. eigenvalues -- 1.71456 1.73343 1.73826 1.75435 1.75602 Alpha virt. eigenvalues -- 1.76062 1.77280 1.78161 1.78708 1.79512 Alpha virt. eigenvalues -- 1.80360 1.80865 1.81891 1.82339 1.83192 Alpha virt. eigenvalues -- 1.84197 1.85294 1.86248 1.86773 1.87326 Alpha virt. eigenvalues -- 1.87655 1.89847 1.89966 1.90745 1.91121 Alpha virt. eigenvalues -- 1.91516 1.92515 1.93256 1.93552 1.94403 Alpha virt. eigenvalues -- 1.95240 1.95434 1.95702 1.96735 1.98306 Alpha virt. eigenvalues -- 1.98875 2.00179 2.01101 2.01286 2.02035 Alpha virt. eigenvalues -- 2.03182 2.03772 2.04837 2.05122 2.05255 Alpha virt. eigenvalues -- 2.07032 2.07651 2.08506 2.09249 2.10012 Alpha virt. eigenvalues -- 2.10943 2.11873 2.13388 2.14899 2.15371 Alpha virt. eigenvalues -- 2.17885 2.18571 2.20341 2.21108 2.22920 Alpha virt. eigenvalues -- 2.23099 2.24458 2.25096 2.26328 2.26954 Alpha virt. eigenvalues -- 2.27249 2.28480 2.29197 2.29794 2.30021 Alpha virt. eigenvalues -- 2.30762 2.31169 2.33081 2.34193 2.35037 Alpha virt. eigenvalues -- 2.36437 2.37272 2.37990 2.38415 2.38867 Alpha virt. eigenvalues -- 2.40018 2.41874 2.42043 2.43219 2.43604 Alpha virt. eigenvalues -- 2.45882 2.46014 2.46742 2.47722 2.47977 Alpha virt. eigenvalues -- 2.48323 2.50089 2.50702 2.51526 2.51917 Alpha virt. eigenvalues -- 2.53379 2.54246 2.55805 2.57307 2.58296 Alpha virt. eigenvalues -- 2.58691 2.59277 2.60338 2.61721 2.62294 Alpha virt. eigenvalues -- 2.62522 2.62793 2.62989 2.64465 2.65162 Alpha virt. eigenvalues -- 2.65938 2.66981 2.68338 2.68927 2.69545 Alpha virt. eigenvalues -- 2.70662 2.73094 2.74769 2.75907 2.76567 Alpha virt. eigenvalues -- 2.79148 2.80478 2.81009 2.81886 2.82219 Alpha virt. eigenvalues -- 2.83295 2.85634 2.87341 2.88997 2.92049 Alpha virt. eigenvalues -- 2.93867 2.94371 2.96000 2.96923 3.02240 Alpha virt. eigenvalues -- 3.03525 3.04916 3.05506 3.07234 3.10725 Alpha virt. eigenvalues -- 3.12717 3.14889 3.16750 3.17456 3.19686 Alpha virt. eigenvalues -- 3.23352 3.24637 3.28867 3.31093 3.33957 Alpha virt. eigenvalues -- 3.37012 3.39305 3.40318 3.41790 3.42892 Alpha virt. eigenvalues -- 3.47170 3.48921 3.49557 3.55338 3.65805 Alpha virt. eigenvalues -- 3.77281 3.81061 3.91877 4.01201 4.02256 Alpha virt. eigenvalues -- 4.03333 4.05826 4.09112 4.10005 4.12190 Alpha virt. eigenvalues -- 4.12636 4.14701 4.16313 4.19371 4.19891 Alpha virt. eigenvalues -- 4.26230 4.29557 4.31615 4.35937 4.39223 Alpha virt. eigenvalues -- 4.40053 4.40701 4.44484 4.51059 4.60189 Alpha virt. eigenvalues -- 4.61953 4.68166 4.75335 4.87894 5.16843 Alpha virt. eigenvalues -- 5.46963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327207 -0.000000 -0.000003 0.024910 0.000199 0.000000 2 F -0.000000 9.096369 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.131418 0.000010 0.000001 0.000000 4 O 0.024910 0.000000 0.000010 8.203983 0.281184 -0.000036 5 H 0.000199 0.000000 0.000001 0.281184 0.405296 0.000003 6 N 0.000000 0.000000 0.000000 -0.000036 0.000003 6.737509 7 N 0.000000 0.000000 -0.000089 0.000076 0.000002 -0.063277 8 N -0.000031 -0.000000 -0.000279 -0.002208 -0.000164 -0.075071 9 N -0.076111 -0.000000 -0.000006 0.000193 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000006 0.000001 0.445995 12 C -0.000002 -0.000000 -0.000007 0.003806 -0.000298 0.506452 13 C -0.000060 0.000000 -0.003807 -0.062391 0.008358 0.005697 14 C -0.003127 -0.000018 -0.001848 0.191303 -0.025402 -0.000033 15 C 0.000841 0.004168 -0.059987 -0.034127 -0.004823 -0.000070 16 C -0.000055 -0.040950 0.002026 -0.003469 0.004165 -0.000170 17 C -0.000009 0.279511 0.000105 0.000865 -0.000106 -0.000008 18 C 0.000001 -0.043154 0.001815 -0.000005 -0.000030 0.000000 19 C -0.000002 0.004024 -0.038329 -0.000080 0.000013 0.000001 20 C -0.000058 0.000031 0.247226 0.002376 0.000390 0.000008 21 C -0.072065 0.000000 -0.003201 -0.051042 -0.003312 -0.000000 22 C 0.256068 0.000000 0.000774 -0.009389 0.001209 0.000000 23 C 0.291023 0.000000 0.000000 0.000537 -0.000156 0.000000 24 C -0.064251 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002919 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000163 -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 0.000146 -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 -0.043274 33 H 0.000041 -0.000000 0.000000 0.004662 -0.000171 -0.032302 34 H -0.000085 -0.000921 -0.000015 0.008250 0.001287 0.000003 35 H -0.000000 -0.000191 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004994 -0.000000 0.019529 0.002890 -0.000040 -0.000000 37 H -0.029262 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000012 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 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0.568956 -0.004911 0.000000 41 H -0.000010 -0.000146 0.000015 -0.004911 0.562404 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526600 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.021133 43 1 S 0.001119 2 F -0.000000 3 F 0.000142 4 O -0.001565 5 H -0.000301 6 N 0.000114 7 N 0.002694 8 N -0.036600 9 N -0.000031 10 N 0.000000 11 C -0.000227 12 C -0.000924 13 C 0.375621 14 C -0.039455 15 C 0.005751 16 C 0.000009 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000021 21 C -0.002181 22 C 0.001270 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 0.001340 34 H -0.000009 35 H -0.000000 36 H 0.000078 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.021133 43 H 0.563449 Mulliken charges: 1 1 S 0.335382 2 F -0.298870 3 F -0.309465 4 O -0.563716 5 H 0.332918 6 N -0.481366 7 N -0.281937 8 N -0.271334 9 N -0.490338 10 N -0.499283 11 C 0.216986 12 C 0.288601 13 C -0.024975 14 C 0.186704 15 C 0.027238 16 C -0.199154 17 C 0.352886 18 C -0.173998 19 C -0.136825 20 C 0.300748 21 C -0.079442 22 C 0.085632 23 C -0.316860 24 C 0.289416 25 C 0.095782 26 C -0.128812 27 C -0.089396 28 C 0.104659 29 C -0.083581 30 C -0.111515 31 C 0.251670 32 H 0.126384 33 H 0.144645 34 H 0.113118 35 H 0.118324 36 H 0.172420 37 H 0.174501 38 H 0.110375 39 H 0.130678 40 H 0.132115 41 H 0.133894 42 H 0.164976 43 H 0.150818 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.335382 2 F -0.298870 3 F -0.309465 4 O -0.230798 6 N -0.481366 7 N -0.281937 8 N -0.271334 9 N -0.490338 10 N -0.499283 11 C 0.343370 12 C 0.433246 13 C 0.290819 14 C 0.186704 15 C 0.027238 16 C -0.086036 17 C 0.352886 18 C -0.055674 19 C -0.136825 20 C 0.300748 21 C 0.092978 22 C 0.085632 23 C -0.142359 24 C 0.289416 25 C 0.095782 26 C -0.018437 27 C 0.041281 28 C 0.104659 29 C 0.048534 30 C 0.022378 31 C 0.251670 Electronic spatial extent (au): = 102066.7693 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2147 Y= -6.9248 Z= 4.0080 Tot= 8.0039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.8082 YY= -278.8500 ZZ= -201.7718 XY= -8.8010 XZ= 29.6026 YZ= -38.9552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.0018 YY= -57.0400 ZZ= 20.0382 XY= -8.8010 XZ= 29.6026 YZ= -38.9552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.9939 YYY= -5209.4303 ZZZ= -5249.2693 XYY= -507.6488 XXY= -1400.3000 XXZ= -1175.6086 XZZ= -18.6988 YZZ= -2327.0566 YYZ= -1959.4129 XYZ= 154.4685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7915.4032 YYYY= -76051.8412 ZZZZ= -109734.9280 XXXY= -8368.4679 XXXZ= -5532.0290 YYYX= -9854.6580 YYYZ= -36586.7264 ZZZX= -1787.8935 ZZZY= -50946.8069 XXYY= -12351.7205 XXZZ= -12635.9024 YYZZ= -35029.3331 XXYZ= -9122.5597 YYXZ= -1122.1247 ZZXY= -446.2784 N-N= 2.787169862163D+03 E-N=-9.680496000222D+03 KE= 1.741328015632D+03 YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Mar 28 09:19:35 2023. Job cpu time: 1 days 7 hours 40 minutes 55.2 seconds. Elapsed time: 0 days 7 hours 55 minutes 50.2 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 26 Scr= 1